/15H2O/15-agua-BF3/water CONF22

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF22_orca
B	-0.143229	1.261943	-0.696628
F	-0.218561	0.561335	-1.942963
F	-0.052082	2.632954	-1.006505
F	-1.338494	1.019380	-0.016352
O	0.949855	0.810740	0.115191
H	-0.866897	-1.355528	-1.887072
H	-1.858648	-2.504726	-0.314028
O	1.685194	-2.988218	-1.270223
H	2.337641	-2.415615	-1.751121
O	-0.618519	-2.426606	2.308817
H	0.252344	-2.166291	1.804286
H	2.037448	-3.883530	-1.295198
H	-1.375027	-2.490666	1.581028
O	-0.957885	-2.309213	-1.775293
H	-0.044896	-2.618481	-1.617321
O	-2.350242	-2.620184	0.534548
H	-2.977703	-1.858876	0.589247
O	1.612134	0.126110	-4.169673
H	1.216867	-0.045490	-5.030202
H	0.879934	0.122791	-3.539562
O	3.377946	-1.356522	-2.528180
H	3.507626	-0.602837	-1.925915
H	2.821676	-0.983993	-3.233831
O	1.455365	-1.723831	1.092481
H	1.239892	-0.824322	0.766064
H	1.566058	-2.260558	0.273147
O	-1.867596	2.965085	2.476774
H	-0.984613	2.554907	2.578314
H	-1.950841	3.112529	1.529705
O	-3.319096	0.747921	2.993553
H	-4.012862	0.971627	3.622622
H	-2.860968	1.599240	2.784988
O	-4.059221	-0.531076	0.673067
H	-3.841612	-0.075403	1.512770
H	-3.706478	0.050143	-0.008700
O	-1.027451	-0.479179	3.882225
H	-1.905780	-0.101190	3.661326
H	-0.396283	0.196141	3.562794
O	0.514545	1.545437	2.714981
H	0.747674	1.292016	1.793935
H	1.298642	1.972805	3.075060
O	2.514555	2.597569	-3.154018
H	2.197680	1.830970	-3.665683
H	1.718903	2.964782	-2.754403
O	3.362777	1.085011	-1.059896
H	4.051997	1.522440	-0.549798
H	1.841063	0.969523	-0.273723
H	3.148390	1.688457	-1.809546
H	-0.824246	-1.647912	2.948850

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.431739
B1	F3	1.408546
B1	F4	1.396521
B1	O5	1.434387
O5	H47	0.985250
H6	O14	0.964515
H7	O16	0.987460
O8	H12	0.962440
O8	H9	0.992383
O10	H49	1.028752
O10	H13	1.051706
O10	H11	1.039576
O14	H15	0.976806
O16	H17	0.988073
O18	H19	0.962389
O18	H20	0.966006
O21	H23	0.972706
O21	H22	0.973438
O24	H26	0.985716
O24	H25	0.980863
O27	H28	0.978885
O27	H29	0.962086
O30	H32	0.989002
O30	H31	0.962852
O33	H35	0.962834
O33	H34	0.979843
O36	H37	0.981394
O36	H38	0.977991
O39	H40	0.983309
O39	H41	0.962865
O42	H44	0.963120
O42	H43	0.974620
O45	H46	0.962584
O45	H48	0.985943

Solvation input


CPCM Dielectric	-0.10540687Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1468.36111400	Eh
Nuclear Repulsion	2105.52731191	Eh
Electronic Energy	-3573.88842590	Eh
One Electron Energy	-6231.60412983	Eh
Two Electron Energy	2657.71570393	Eh
Potential Energy	-2927.49487713	Eh
Kinetic Energy	1459.13376314	Eh
Virial Ratio	2.00632386

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.29652	-3.36102	1.93550
y	-10.76191	12.25389	1.49198
z	6.77571	-7.46910	-0.69339
μ [Debye]			6.45684

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.361114	Eh
Dispersion correction	-0.02326106	Eh
Final Single Point Energy	-1468.21194031	Eh
CPCM Dielectric	-0.10540687	Eh
Nuclear Repulsion	2105.52731191	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF22_orca
B	-0.144741	1.259498	-0.693840
F	-0.214562	0.559699	-1.942574
F	-0.059058	2.630968	-1.002549
F	-1.339549	1.007963	-0.013901
O	0.950891	0.811771	0.119828
H	-0.864532	-1.359536	-1.886988
H	-1.860327	-2.504745	-0.314019
O	1.685416	-2.989104	-1.269849
H	2.333184	-2.416973	-1.757954
O	-0.617656	-2.424748	2.306597
H	0.253162	-2.164136	1.801734
H	2.038017	-3.884265	-1.295613
H	-1.375283	-2.488229	1.580041
O	-0.958295	-2.312968	-1.775360
H	-0.044960	-2.623330	-1.620245
O	-2.351490	-2.619062	0.535074
H	-2.978991	-1.857677	0.587794
O	1.614058	0.128048	-4.172731
H	1.213645	-0.046408	-5.030547
H	0.883835	0.121934	-3.540425
O	3.377429	-1.358377	-2.530025
H	3.507998	-0.604618	-1.927966
H	2.821923	-0.983154	-3.235124
O	1.457811	-1.723294	1.093074
H	1.245754	-0.823301	0.766919
H	1.569326	-2.259346	0.273603
O	-1.867296	2.964193	2.477328
H	-0.984486	2.555026	2.582332
H	-1.947441	3.110868	1.529556
O	-3.320888	0.747914	2.992032
H	-4.013829	0.971049	3.622164
H	-2.862254	1.599272	2.784741
O	-4.059951	-0.527945	0.672299
H	-3.842117	-0.070167	1.510900
H	-3.704321	0.050768	-0.009547
O	-1.029045	-0.478325	3.880920
H	-1.907387	-0.100823	3.659254
H	-0.398532	0.198803	3.563920
O	0.515420	1.546935	2.718996
H	0.751319	1.296711	1.798616
H	1.296018	1.976328	3.083069
O	2.514808	2.598613	-3.154165
H	2.198026	1.832386	-3.666758
H	1.717666	2.962758	-2.754678
O	3.362362	1.083203	-1.061009
H	4.054066	1.520981	-0.554705
H	1.840811	0.974621	-0.270099
H	3.144316	1.688451	-1.807892
H	-0.823303	-1.646616	2.947706

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.433154
B1	F3	1.408394
B1	F4	1.397553
B1	O5	1.436288
O5	H47	0.985150
H6	O14	0.964513
H7	O16	0.987557
O8	H12	0.962447
O8	H9	0.992564
O10	H49	1.028980
O10	H13	1.051624
O10	H11	1.039774
O14	H15	0.977019
O16	H17	0.988051
O18	H19	0.962608
O18	H20	0.965957
O21	H23	0.972905
O21	H22	0.973486
O24	H26	0.985556
O24	H25	0.980476
O27	H28	0.978671
O27	H29	0.962397
O30	H32	0.989002
O30	H31	0.962820
O33	H35	0.962442
O33	H34	0.979931
O36	H37	0.981391
O36	H38	0.978028
O39	H40	0.982527
O39	H41	0.962424
O42	H44	0.963134
O42	H43	0.974785
O45	H46	0.962522
O45	H48	0.985750

Solvation input


CPCM Dielectric	-0.10545457Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1468.36106441	Eh
Nuclear Repulsion	2105.34879120	Eh
Electronic Energy	-3573.70985560	Eh
One Electron Energy	-6231.24917425	Eh
Two Electron Energy	2657.53931865	Eh
Potential Energy	-2927.48815808	Eh
Kinetic Energy	1459.12709368	Eh
Virial Ratio	2.00632842

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.31055	-3.37099	1.93956
y	-10.71580	12.22512	1.50932
z	6.75005	-7.44786	-0.69781
μ [Debye]			6.49373

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.36106441	Eh
Dispersion correction	-0.02325711	Eh
Final Single Point Energy	-1468.21199061	Eh
CPCM Dielectric	-0.10545457	Eh
Nuclear Repulsion	2105.3487912	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF22_orca
B	-0.148348	1.254166	-0.688126
F	-0.208480	0.556058	-1.940632
F	-0.072243	2.626060	-0.994158
F	-1.343009	0.988130	-0.010518
O	0.950690	0.812911	0.129256
H	-0.861165	-1.367027	-1.888328
H	-1.862674	-2.503912	-0.315176
O	1.685483	-2.990509	-1.273468
H	2.337837	-2.417914	-1.754857
O	-0.615541	-2.420040	2.302845
H	0.256574	-2.160171	1.798923
H	2.037383	-3.885988	-1.298101
H	-1.374076	-2.484527	1.577344
O	-0.958684	-2.320245	-1.777810
H	-0.045442	-2.631205	-1.621570
O	-2.352741	-2.616374	0.534920
H	-2.979229	-1.854172	0.586091
O	1.617560	0.130322	-4.177033
H	1.211621	-0.046088	-5.032226
H	0.887980	0.123094	-3.543971
O	3.376852	-1.361283	-2.535698
H	3.506843	-0.606676	-1.934343
H	2.820353	-0.984608	-3.239485
O	1.462663	-1.723716	1.092447
H	1.253946	-0.822755	0.767650
H	1.571114	-2.259172	0.272398
O	-1.866545	2.963275	2.479606
H	-0.983811	2.555182	2.587255
H	-1.943809	3.109941	1.531327
O	-3.323754	0.748115	2.988999
H	-4.016012	0.971111	3.619921
H	-2.864326	1.599275	2.782659
O	-4.061318	-0.522192	0.669661
H	-3.843029	-0.065407	1.509093
H	-3.701681	0.056197	-0.009957
O	-1.031637	-0.476455	3.879211
H	-1.909877	-0.099228	3.656500
H	-0.401606	0.202526	3.565028
O	0.516870	1.552030	2.729182
H	0.755653	1.301096	1.810546
H	1.294041	1.982913	3.097697
O	2.514152	2.600484	-3.153720
H	2.197533	1.835177	-3.668208
H	1.714621	2.960942	-2.755461
O	3.360284	1.080610	-1.062295
H	4.056071	1.519673	-0.562665
H	1.838662	0.980486	-0.262699
H	3.143576	1.682967	-1.811575
H	-0.822365	-1.641454	2.943435

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.435180
B1	F3	1.407672
B1	F4	1.398979
B1	O5	1.438994
O5	H47	0.984990
H6	O14	0.964546
H7	O16	0.987662
O8	H12	0.962457
O8	H9	0.992555
O10	H49	1.029237
O10	H13	1.051611
O10	H11	1.040218
O14	H15	0.977301
O16	H17	0.987956
O18	H19	0.962944
O18	H20	0.965974
O21	H23	0.973083
O21	H22	0.973631
O24	H26	0.985371
O24	H25	0.980197
O27	H28	0.978441
O27	H29	0.962660
O30	H32	0.989001
O30	H31	0.962814
O33	H35	0.962161
O33	H34	0.980280
O36	H37	0.981431
O36	H38	0.978093
O39	H40	0.981773
O39	H41	0.962007
O42	H44	0.963219
O42	H43	0.975008
O45	H46	0.962562
O45	H48	0.985503

Solvation input


CPCM Dielectric	-0.10561808Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1468.36094574	Eh
Nuclear Repulsion	2105.01472164	Eh
Electronic Energy	-3573.37566738	Eh
One Electron Energy	-6230.58482734	Eh
Two Electron Energy	2657.20915996	Eh
Potential Energy	-2927.48102487	Eh
Kinetic Energy	1459.12007913	Eh
Virial Ratio	2.00633318

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.35136	-3.39515	1.95622
y	-10.63289	12.16875	1.53586
z	6.70652	-7.40135	-0.69483
μ [Debye]			6.56378

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.36094574	Eh
Dispersion correction	-0.02324942	Eh
Final Single Point Energy	-1468.21203407	Eh
CPCM Dielectric	-0.10561808	Eh
Nuclear Repulsion	2105.01472164	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF22_orca
B	-0.157862	1.238363	-0.674406
F	-0.191764	0.547955	-1.935572
F	-0.111080	2.612226	-0.968923
F	-1.352030	0.933975	-0.006961
O	0.948288	0.814855	0.149987
H	-0.853079	-1.382802	-1.893140
H	-1.867980	-2.503026	-0.318492
O	1.687066	-2.994267	-1.277268
H	2.332979	-2.423008	-1.769254
O	-0.609700	-2.408917	2.294106
H	0.265624	-2.150978	1.792840
H	2.039282	-3.889583	-1.302319
H	-1.369682	-2.472383	1.570317
O	-0.958111	-2.335259	-1.781822
H	-0.045536	-2.648486	-1.623361
O	-2.355062	-2.607229	0.534373
H	-2.979192	-1.843249	0.581595
O	1.626075	0.134933	-4.187278
H	1.208399	-0.046051	-5.036486
H	0.900298	0.124434	-3.549490
O	3.375781	-1.368087	-2.546478
H	3.503834	-0.613278	-1.944668
H	2.822403	-0.987535	-3.251134
O	1.475206	-1.723493	1.092274
H	1.270867	-0.820306	0.770376
H	1.579429	-2.257714	0.271330
O	-1.865147	2.962642	2.483372
H	-0.982765	2.556334	2.601567
H	-1.931551	3.108249	1.533994
O	-3.329296	0.750134	2.981541
H	-4.020280	0.971943	3.614369
H	-2.867432	1.600959	2.779190
O	-4.066148	-0.508237	0.662342
H	-3.847794	-0.055875	1.505091
H	-3.696326	0.070164	-0.011992
O	-1.037189	-0.472394	3.875162
H	-1.915103	-0.096393	3.648588
H	-0.407180	0.210993	3.570061
O	0.518995	1.563150	2.754570
H	0.763395	1.314895	1.837342
H	1.289293	1.997600	3.133062
O	2.511834	2.604479	-3.154193
H	2.199451	1.841448	-3.675042
H	1.706728	2.956263	-2.758667
O	3.355527	1.074882	-1.065795
H	4.063481	1.511748	-0.580726
H	1.831887	0.991892	-0.246684
H	3.136211	1.677424	-1.813792
H	-0.818123	-1.631752	2.936424

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.438177
B1	F3	1.405855
B1	F4	1.401489
B1	O5	1.443105
O5	H47	0.984600
H6	O14	0.964675
H7	O16	0.987667
O8	H12	0.962432
O8	H9	0.992769
O10	H49	1.029562
O10	H13	1.051414
O10	H11	1.041149
O14	H15	0.977760
O16	H17	0.987640
O18	H19	0.963516
O18	H20	0.966248
O21	H23	0.973441
O21	H22	0.973812
O24	H26	0.984989
O24	H25	0.980367
O27	H28	0.978598
O27	H29	0.962772
O30	H32	0.989023
O30	H31	0.962876
O33	H35	0.962311
O33	H34	0.981089
O36	H37	0.981553
O36	H38	0.978272
O39	H40	0.981157
O39	H41	0.961957
O42	H44	0.963529
O42	H43	0.975235
O45	H46	0.962986
O45	H48	0.985219

Solvation input


CPCM Dielectric	-0.10592335Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1468.36059966	Eh
Nuclear Repulsion	2104.53446346	Eh
Electronic Energy	-3572.89506312	Eh
One Electron Energy	-6229.65638439	Eh
Two Electron Energy	2656.76132127	Eh
Potential Energy	-2927.46033448	Eh
Kinetic Energy	1459.09973482	Eh
Virial Ratio	2.00634697

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.46587	-3.46418	2.00169
y	-10.41354	12.00685	1.59331
z	6.58824	-7.29404	-0.70580
μ [Debye]			6.74586

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.36059966	Eh
Dispersion correction	-0.02323379	Eh
Final Single Point Energy	-1468.21202075	Eh
CPCM Dielectric	-0.10592335	Eh
Nuclear Repulsion	2104.53446346	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF22_orca
B	-0.157007	1.241839	-0.678310
F	-0.196246	0.550473	-1.936722
F	-0.104007	2.615206	-0.974447
F	-1.351872	0.948128	-0.010746
O	0.946080	0.814386	0.144506
H	-0.855391	-1.378320	-1.892994
H	-1.865576	-2.502544	-0.317915
O	1.687251	-2.993632	-1.275652
H	2.333569	-2.422392	-1.766939
O	-0.610414	-2.411375	2.296305
H	0.263881	-2.153398	1.793828
H	2.039509	-3.888928	-1.300916
H	-1.370040	-2.475379	1.572248
O	-0.957305	-2.330916	-1.780720
H	-0.044538	-2.643359	-1.623141
O	-2.353642	-2.608531	0.533981
H	-2.978810	-1.845440	0.582559
O	1.624152	0.133130	-4.184737
H	1.210973	-0.045625	-5.036144
H	0.897694	0.123877	-3.547812
O	3.376284	-1.366639	-2.544002
H	3.504696	-0.612326	-1.941820
H	2.822826	-0.987769	-3.249222
O	1.472614	-1.722933	1.092265
H	1.265052	-0.820522	0.769584
H	1.578937	-2.257607	0.271718
O	-1.865288	2.963073	2.482553
H	-0.982649	2.556513	2.598888
H	-1.933652	3.108959	1.533574
O	-3.326963	0.749905	2.983730
H	-4.018579	0.972183	3.615682
H	-2.865697	1.600776	2.780125
O	-4.065431	-0.511829	0.664176
H	-3.847660	-0.057941	1.505903
H	-3.699535	0.066881	-0.012126
O	-1.035117	-0.473622	3.876557
H	-1.913129	-0.097329	3.651071
H	-0.404787	0.208832	3.570313
O	0.518040	1.560402	2.749702
H	0.760045	1.311997	1.831420
H	1.291091	1.993297	3.124752
O	2.512414	2.603008	-3.154491
H	2.199741	1.839424	-3.673915
H	1.709195	2.958328	-2.758746
O	3.355751	1.075730	-1.064727
H	4.061176	1.511065	-0.575146
H	1.831165	0.986528	-0.250880
H	3.136386	1.680058	-1.811471
H	-0.818268	-1.634011	2.938255

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.436359
B1	F3	1.405931
B1	F4	1.399861
B1	O5	1.441022
O5	H47	0.984550
H6	O14	0.964589
H7	O16	0.987506
O8	H12	0.962434
O8	H9	0.992676
O10	H49	1.029368
O10	H13	1.051374
O10	H11	1.040878
O14	H15	0.977546
O16	H17	0.987675
O18	H19	0.963101
O18	H20	0.966178
O21	H23	0.973239
O21	H22	0.973705
O24	H26	0.985129
O24	H25	0.980587
O27	H28	0.978712
O27	H29	0.962558
O30	H32	0.989041
O30	H31	0.962862
O33	H35	0.962377
O33	H34	0.980787
O36	H37	0.981502
O36	H38	0.978184
O39	H40	0.981587
O39	H41	0.962117
O42	H44	0.963342
O42	H43	0.975001
O45	H46	0.962720
O45	H48	0.985373

Solvation input


CPCM Dielectric	-0.10582427Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1468.36073310	Eh
Nuclear Repulsion	2104.72163153	Eh
Electronic Energy	-3573.08236463	Eh
One Electron Energy	-6230.02847601	Eh
Two Electron Energy	2656.94611138	Eh
Potential Energy	-2927.47147460	Eh
Kinetic Energy	1459.11074150	Eh
Virial Ratio	2.00633947

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.45442	-3.45949	1.99493
y	-10.47031	12.04584	1.57553
z	6.62179	-7.32559	-0.70379
μ [Debye]			6.70446

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.3607331	Eh
Dispersion correction	-0.02323591	Eh
Final Single Point Energy	-1468.21207181	Eh
CPCM Dielectric	-0.10582427	Eh
Nuclear Repulsion	2104.72163153	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF22_orca
B	-0.161050	1.241010	-0.679943
F	-0.193336	0.553881	-1.939044
F	-0.114781	2.615774	-0.970820
F	-1.356631	0.942527	-0.018180
O	0.940453	0.816267	0.143620
H	-0.854473	-1.376137	-1.894473
H	-1.864284	-2.501609	-0.318917
O	1.687827	-2.994355	-1.275264
H	2.335214	-2.423319	-1.765059
O	-0.609173	-2.410654	2.296388
H	0.265188	-2.153305	1.793869
H	2.040333	-3.889583	-1.299961
H	-1.368264	-2.473534	1.572042
O	-0.955779	-2.328595	-1.781143
H	-0.043648	-2.642212	-1.622984
O	-2.352285	-2.606231	0.533027
H	-2.978441	-1.844001	0.581626
O	1.625207	0.133192	-4.186432
H	1.212291	-0.046119	-5.037518
H	0.901559	0.122986	-3.546364
O	3.376397	-1.367127	-2.544874
H	3.504341	-0.613760	-1.941537
H	2.823963	-0.989358	-3.251195
O	1.473004	-1.721541	1.091208
H	1.263344	-0.818949	0.769225
H	1.579072	-2.256308	0.270577
O	-1.864763	2.963424	2.481881
H	-0.982084	2.557563	2.602286
H	-1.929335	3.108527	1.532630
O	-3.325119	0.750589	2.984291
H	-4.016364	0.973131	3.616536
H	-2.863639	1.601329	2.780258
O	-4.067438	-0.511519	0.663982
H	-3.849944	-0.058460	1.505947
H	-3.701349	0.067219	-0.012284
O	-1.033850	-0.474234	3.877914
H	-1.911710	-0.098132	3.651766
H	-0.402875	0.208778	3.574333
O	0.516843	1.559809	2.751681
H	0.758401	1.312000	1.832910
H	1.291030	1.992017	3.125663
O	2.512066	2.602638	-3.153385
H	2.203124	1.839501	-3.675366
H	1.708295	2.957992	-2.759216
O	3.352953	1.074392	-1.062613
H	4.062256	1.505574	-0.575106
H	1.826014	0.986729	-0.250695
H	3.134845	1.677888	-1.810504
H	-0.816492	-1.634065	2.939197

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.434756
B1	F3	1.405961
B1	F4	1.398727
B1	O5	1.439434
O5	H47	0.984256
H6	O14	0.964512
H7	O16	0.987370
O8	H12	0.962447
O8	H9	0.992518
O10	H49	1.029211
O10	H13	1.051119
O10	H11	1.040798
O14	H15	0.977422
O16	H17	0.987637
O18	H19	0.962808
O18	H20	0.966156
O21	H23	0.973027
O21	H22	0.973626
O24	H26	0.985221
O24	H25	0.980970
O27	H28	0.978950
O27	H29	0.962446
O30	H32	0.989117
O30	H31	0.962849
O33	H35	0.962442
O33	H34	0.980546
O36	H37	0.981445
O36	H38	0.978160
O39	H40	0.981784
O39	H41	0.962305
O42	H44	0.963168
O42	H43	0.974827
O45	H46	0.962648
O45	H48	0.985454

Solvation input


CPCM Dielectric	-0.10574703Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1468.36077224	Eh
Nuclear Repulsion	2104.81089537	Eh
Electronic Energy	-3573.17166761	Eh
One Electron Energy	-6230.21668405	Eh
Two Electron Energy	2657.04501644	Eh
Potential Energy	-2927.48033143	Eh
Kinetic Energy	1459.11955919	Eh
Virial Ratio	2.00633342

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.50861	-3.48928	2.01933
y	-10.47507	12.03555	1.56047
z	6.64360	-7.34019	-0.69659
μ [Debye]			6.72402

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.36077224	Eh
Dispersion correction	-0.02323491	Eh
Final Single Point Energy	-1468.21213161	Eh
CPCM Dielectric	-0.10574703	Eh
Nuclear Repulsion	2104.81089537	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF22_orca
B	-0.167665	1.242622	-0.684738
F	-0.194727	0.558653	-1.944508
F	-0.123775	2.618457	-0.973086
F	-1.364376	0.941854	-0.027124
O	0.932072	0.819149	0.140628
H	-0.853005	-1.373404	-1.896534
H	-1.861345	-2.496589	-0.319534
O	1.689590	-2.995127	-1.272730
H	2.334066	-2.425110	-1.767540
O	-0.607737	-2.410241	2.297238
H	0.266055	-2.152486	1.794098
H	2.042325	-3.890278	-1.297526
H	-1.366539	-2.473724	1.573078
O	-0.953136	-2.325758	-1.781989
H	-0.041329	-2.639508	-1.622992
O	-2.349898	-2.603691	0.531687
H	-2.977025	-1.842578	0.582441
O	1.627589	0.130956	-4.186804
H	1.217368	-0.046894	-5.039326
H	0.903422	0.124102	-3.547627
O	3.378032	-1.368470	-2.544110
H	3.504964	-0.615386	-1.940354
H	2.826390	-0.991782	-3.251458
O	1.472543	-1.718277	1.090187
H	1.259277	-0.817057	0.767020
H	1.580161	-2.254325	0.270537
O	-1.862197	2.963152	2.482970
H	-0.979529	2.556864	2.600686
H	-1.928849	3.109209	1.534087
O	-3.322050	0.750618	2.985871
H	-4.012975	0.973787	3.618230
H	-2.860397	1.601193	2.781083
O	-4.069978	-0.512366	0.665197
H	-3.850876	-0.059179	1.506420
H	-3.705960	0.066257	-0.012264
O	-1.031649	-0.475687	3.881026
H	-1.909391	-0.099029	3.655493
H	-0.400312	0.206315	3.576229
O	0.516606	1.557864	2.753409
H	0.754951	1.310871	1.833574
H	1.292628	1.989535	3.124391
O	2.513576	2.600490	-3.152292
H	2.202574	1.838122	-3.673683
H	1.711768	2.960257	-2.758453
O	3.349813	1.071046	-1.060158
H	4.059006	1.499624	-0.570578
H	1.818673	0.985765	-0.252625
H	3.133391	1.675573	-1.807615
H	-0.815234	-1.633770	2.940108

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.433725
B1	F3	1.406411
B1	F4	1.398226
B1	O5	1.438742
O5	H47	0.984109
H6	O14	0.964430
H7	O16	0.987285
O8	H12	0.962461
O8	H9	0.992525
O10	H49	1.029196
O10	H13	1.050818
O10	H11	1.040721
O14	H15	0.977298
O16	H17	0.987501
O18	H19	0.962656
O18	H20	0.965925
O21	H23	0.972905
O21	H22	0.973534
O24	H26	0.985269
O24	H25	0.980876
O27	H28	0.978790
O27	H29	0.962369
O30	H32	0.989212
O30	H31	0.962839
O33	H35	0.962428
O33	H34	0.980327
O36	H37	0.981411
O36	H38	0.978067
O39	H40	0.981789
O39	H41	0.962381
O42	H44	0.963036
O42	H43	0.974564
O45	H46	0.962456
O45	H48	0.985385

Solvation input


CPCM Dielectric	-0.10587250Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1468.36066870	Eh
Nuclear Repulsion	2104.66869519	Eh
Electronic Energy	-3573.02936389	Eh
One Electron Energy	-6229.92093621	Eh
Two Electron Energy	2656.89157231	Eh
Potential Energy	-2927.48421917	Eh
Kinetic Energy	1459.12355047	Eh
Virial Ratio	2.00633059

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.56849	-3.54025	2.02824
y	-10.49573	12.04903	1.55330
z	6.68841	-7.38395	-0.69554
μ [Debye]			6.72990

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.3606687	Eh
Dispersion correction	-0.02323254	Eh
Final Single Point Energy	-1468.21208107	Eh
CPCM Dielectric	-0.1058725	Eh
Nuclear Repulsion	2104.66869519	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF22_orca
B	-0.174275	1.245519	-0.690334
F	-0.200622	0.562768	-1.950554
F	-0.129082	2.621773	-0.978616
F	-1.371638	0.945344	-0.033541
O	0.924483	0.821188	0.136332
H	-0.851631	-1.370102	-1.897099
H	-1.860071	-2.496200	-0.320073
O	1.690425	-2.995507	-1.272713
H	2.338055	-2.425819	-1.763489
O	-0.606417	-2.410216	2.297977
H	0.267659	-2.151197	1.796137
H	2.042670	-3.890915	-1.295952
H	-1.364279	-2.469279	1.572965
O	-0.951420	-2.322417	-1.782306
H	-0.039442	-2.636486	-1.625129
O	-2.348174	-2.601684	0.531752
H	-2.976035	-1.841258	0.581210
O	1.629937	0.131809	-4.187279
H	1.220301	-0.047664	-5.039847
H	0.906125	0.121701	-3.547746
O	3.379912	-1.369827	-2.543956
H	3.507354	-0.616781	-1.940272
H	2.826822	-0.993222	-3.250206
O	1.471729	-1.716069	1.088557
H	1.257462	-0.815132	0.765997
H	1.577730	-2.252406	0.268842
O	-1.860530	2.962839	2.482554
H	-0.978230	2.556397	2.603309
H	-1.924912	3.106984	1.533101
O	-3.319511	0.750246	2.987336
H	-4.009864	0.973366	3.620333
H	-2.857819	1.600893	2.782762
O	-4.072141	-0.512911	0.666616
H	-3.852135	-0.059866	1.507578
H	-3.708535	0.065621	-0.011131
O	-1.029760	-0.477087	3.883778
H	-1.907480	-0.100840	3.657496
H	-0.398644	0.204936	3.578408
O	0.516404	1.555732	2.752674
H	0.752660	1.310182	1.832070
H	1.293335	1.986687	3.122688
O	2.515181	2.600480	-3.149668
H	2.207456	1.837928	-3.672848
H	1.711579	2.957613	-2.756950
O	3.347166	1.067113	-1.058044
H	4.055062	1.495148	-0.566209
H	1.811861	0.985155	-0.256123
H	3.131302	1.673105	-1.804347
H	-0.813155	-1.636022	2.944044

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.433526
B1	F3	1.406849
B1	F4	1.398270
B1	O5	1.438994
O5	H47	0.984046
H6	O14	0.964385
H7	O16	0.987409
O8	H12	0.962482
O8	H9	0.992386
O10	H49	1.029330
O10	H13	1.050469
O10	H11	1.040646
O14	H15	0.977265
O16	H17	0.987372
O18	H19	0.962748
O18	H20	0.965924
O21	H23	0.972897
O21	H22	0.973527
O24	H26	0.985305
O24	H25	0.980634
O27	H28	0.978892
O27	H29	0.962488
O30	H32	0.989247
O30	H31	0.962837
O33	H35	0.962419
O33	H34	0.980240
O36	H37	0.981406
O36	H38	0.978117
O39	H40	0.981643
O39	H41	0.962421
O42	H44	0.963093
O42	H43	0.974627
O45	H46	0.962410
O45	H48	0.985288

Solvation input


CPCM Dielectric	-0.10594954Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1468.36060388	Eh
Nuclear Repulsion	2104.42244988	Eh
Electronic Energy	-3572.78305375	Eh
One Electron Energy	-6229.40949789	Eh
Two Electron Energy	2656.62644413	Eh
Potential Energy	-2927.48061412	Eh
Kinetic Energy	1459.12001024	Eh
Virial Ratio	2.00633299

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.63495	-3.58992	2.04504
y	-10.53758	12.07159	1.53401
z	6.75224	-7.42814	-0.67589
μ [Debye]			6.72121

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.36060388	Eh
Dispersion correction	-0.02323052	Eh
Final Single Point Energy	-1468.21204733	Eh
CPCM Dielectric	-0.10594954	Eh
Nuclear Repulsion	2104.42244988	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF22_orca
B	-0.183685	1.250033	-0.697640
F	-0.208008	0.569028	-1.959594
F	-0.138458	2.627022	-0.984300
F	-1.382188	0.947607	-0.042525
O	0.914185	0.824478	0.131351
H	-0.847888	-1.367030	-1.900056
H	-1.857134	-2.491696	-0.319949
O	1.691659	-2.995850	-1.271703
H	2.340721	-2.426809	-1.761319
O	-0.604209	-2.409598	2.298928
H	0.266872	-2.149594	1.792533
H	2.042962	-3.891655	-1.294330
H	-1.364023	-2.473902	1.576722
O	-0.949045	-2.319070	-1.783681
H	-0.037516	-2.633497	-1.624243
O	-2.345855	-2.599074	0.531350
H	-2.973798	-1.838949	0.581551
O	1.634493	0.130869	-4.187837
H	1.223790	-0.047965	-5.040201
H	0.909823	0.120294	-3.549128
O	3.382722	-1.372450	-2.542905
H	3.507194	-0.619464	-1.938318
H	2.831728	-0.994659	-3.250332
O	1.471078	-1.712191	1.087238
H	1.254732	-0.812557	0.763617
H	1.580339	-2.248960	0.268193
O	-1.858396	2.960990	2.482616
H	-0.975986	2.555180	2.606246
H	-1.920395	3.104593	1.532754
O	-3.316773	0.748587	2.989737
H	-4.006401	0.972938	3.623062
H	-2.854850	1.598810	2.784023
O	-4.074569	-0.513112	0.669198
H	-3.854258	-0.059924	1.510008
H	-3.711602	0.065944	-0.008401
O	-1.027452	-0.479081	3.887005
H	-1.905032	-0.102215	3.661211
H	-0.396787	0.204921	3.584382
O	0.516682	1.552994	2.751579
H	0.750327	1.308480	1.830382
H	1.294003	1.983746	3.120876
O	2.518419	2.599158	-3.146017
H	2.210843	1.837352	-3.670659
H	1.713616	2.955521	-2.754790
O	3.342033	1.061869	-1.053969
H	4.051656	1.488841	-0.563152
H	1.802234	0.988262	-0.259246
H	3.130507	1.666542	-1.802387
H	-0.811458	-1.633141	2.942224

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.434185
B1	F3	1.407238
B1	F4	1.398945
B1	O5	1.440014
O5	H47	0.983881
H6	O14	0.964446
H7	O16	0.987466
O8	H12	0.962493
O8	H9	0.992377
O10	H49	1.029401
O10	H13	1.050254
O10	H11	1.040586
O14	H15	0.977328
O16	H17	0.987230
O18	H19	0.962903
O18	H20	0.966027
O21	H23	0.973023
O21	H22	0.973656
O24	H26	0.985339
O24	H25	0.980244
O27	H28	0.979088
O27	H29	0.962654
O30	H32	0.989227
O30	H31	0.962819
O33	H35	0.962388
O33	H34	0.980244
O36	H37	0.981406
O36	H38	0.978355
O39	H40	0.981316
O39	H41	0.962370
O42	H44	0.963204
O42	H43	0.974782
O45	H46	0.962690
O45	H48	0.985141

Solvation input


CPCM Dielectric	-0.10610722Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1468.36053547	Eh
Nuclear Repulsion	2104.05020227	Eh
Electronic Energy	-3572.41073774	Eh
One Electron Energy	-6228.65105028	Eh
Two Electron Energy	2656.24031254	Eh
Potential Energy	-2927.47255872	Eh
Kinetic Energy	1459.11202324	Eh
Virial Ratio	2.00633845

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.72911	-3.66101	2.06810
y	-10.58190	12.10745	1.52555
z	6.82665	-7.48789	-0.66124
μ [Debye]			6.74491

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.36053547	Eh
Dispersion correction	-0.0232279	Eh
Final Single Point Energy	-1468.21205044	Eh
CPCM Dielectric	-0.10610722	Eh
Nuclear Repulsion	2104.05020227	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF22_orca
B	-0.183685	1.250033	-0.697640
F	-0.208008	0.569028	-1.959594
F	-0.138458	2.627022	-0.984300
F	-1.382188	0.947607	-0.042525
O	0.914185	0.824478	0.131351
H	-0.847888	-1.367030	-1.900056
H	-1.857134	-2.491696	-0.319949
O	1.691659	-2.995850	-1.271703
H	2.340721	-2.426809	-1.761319
O	-0.604209	-2.409598	2.298928
H	0.266872	-2.149594	1.792533
H	2.042962	-3.891655	-1.294330
H	-1.364023	-2.473902	1.576722
O	-0.949045	-2.319070	-1.783681
H	-0.037516	-2.633497	-1.624243
O	-2.345855	-2.599074	0.531350
H	-2.973798	-1.838949	0.581551
O	1.634493	0.130869	-4.187837
H	1.223790	-0.047965	-5.040201
H	0.909823	0.120294	-3.549128
O	3.382722	-1.372450	-2.542905
H	3.507194	-0.619464	-1.938318
H	2.831728	-0.994659	-3.250332
O	1.471078	-1.712191	1.087238
H	1.254732	-0.812557	0.763617
H	1.580339	-2.248960	0.268193
O	-1.858396	2.960990	2.482616
H	-0.975986	2.555180	2.606246
H	-1.920395	3.104593	1.532754
O	-3.316773	0.748587	2.989737
H	-4.006401	0.972938	3.623062
H	-2.854850	1.598810	2.784023
O	-4.074569	-0.513112	0.669198
H	-3.854258	-0.059924	1.510008
H	-3.711602	0.065944	-0.008401
O	-1.027452	-0.479081	3.887005
H	-1.905032	-0.102215	3.661211
H	-0.396787	0.204921	3.584382
O	0.516682	1.552994	2.751579
H	0.750327	1.308480	1.830382
H	1.294003	1.983746	3.120876
O	2.518419	2.599158	-3.146017
H	2.210843	1.837352	-3.670659
H	1.713616	2.955521	-2.754790
O	3.342033	1.061869	-1.053969
H	4.051656	1.488841	-0.563152
H	1.802234	0.988262	-0.259246
H	3.130507	1.666542	-1.802387
H	-0.811458	-1.633141	2.942224

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.434185
B1	F3	1.407238
B1	F4	1.398945
B1	O5	1.440014
O5	H47	0.983881
H6	O14	0.964446
H7	O16	0.987466
O8	H12	0.962493
O8	H9	0.992377
O10	H49	1.029401
O10	H13	1.050254
O10	H11	1.040586
O14	H15	0.977328
O16	H17	0.987230
O18	H19	0.962903
O18	H20	0.966027
O21	H23	0.973023
O21	H22	0.973656
O24	H26	0.985339
O24	H25	0.980244
O27	H28	0.979088
O27	H29	0.962654
O30	H32	0.989227
O30	H31	0.962819
O33	H35	0.962388
O33	H34	0.980244
O36	H37	0.981406
O36	H38	0.978355
O39	H40	0.981316
O39	H41	0.962370
O42	H44	0.963204
O42	H43	0.974782
O45	H46	0.962690
O45	H48	0.985141

Solvation input


CPCM Dielectric	-0.10610732Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1468.36055026	Eh
Nuclear Repulsion	2104.05020227	Eh
Electronic Energy	-3572.41075253	Eh
One Electron Energy	-6228.65215875	Eh
Two Electron Energy	2656.24140622	Eh
Potential Energy	-2927.47368021	Eh
Kinetic Energy	1459.11312995	Eh
Virial Ratio	2.00633770

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.72911	-3.66093	2.06818
y	-10.58190	12.10741	1.52551
z	6.82665	-7.48780	-0.66115
μ [Debye]			6.74496

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.36055026	Eh
Dispersion correction	-0.0232279	Eh
Final Single Point Energy	-1468.21206523	Eh
CPCM Dielectric	-0.10610732	Eh
Nuclear Repulsion	2104.05020227	Eh

Report data

This HTML file

Title:	/15H2O/15-agua-BF3/water CONF22_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496685
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H30BF3O15
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances