/15H2O/14H2OBF3OH/water CONF188

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF188_orca
B	2.091578	-0.602174	0.128494
F	2.782023	-1.092250	-0.989237
F	2.573768	-1.251543	1.283632
F	2.422262	0.782116	0.256119
O	0.683300	-0.806673	-0.059538
H	-4.056111	0.714395	1.150430
H	2.667923	1.720463	-1.749416
O	-3.325622	-0.449795	-1.684363
H	-2.416106	-0.085020	-1.813598
O	1.084880	-0.374246	3.812055
H	1.772475	-0.750204	3.251632
H	-3.800077	-0.256815	-2.499175
H	0.277972	-0.454941	3.259708
O	-4.553870	0.000493	0.740612
H	-4.154830	-0.089892	-0.148724
O	2.460634	1.987048	-2.651465
H	2.140800	1.163479	-3.071733
O	-2.684516	-3.093237	-0.931644
H	-2.953502	-2.230164	-1.294325
H	-1.722918	-3.141298	-1.106289
O	-1.803316	1.863609	1.068619
H	-1.900342	1.590579	0.151847
H	-0.919063	2.301779	1.102595
O	0.040157	-3.104409	-1.419048
H	0.107307	-2.805060	-2.331046
H	0.281352	-2.314629	-0.892011
O	-0.807082	0.376818	-2.037654
H	-0.290334	0.018077	-1.282321
H	-0.618721	1.344435	-2.043877
O	-0.962385	-0.532429	2.037255
H	-1.699392	-1.186609	1.932338
H	-1.332531	0.338429	1.764915
O	-3.038527	-2.182506	1.652724
H	-3.659175	-1.459420	1.435285
H	-2.859577	-2.591967	0.778417
O	0.654429	2.935632	1.165310
H	0.985025	2.745858	2.074016
H	1.137689	2.307845	0.615044
O	1.673787	2.276789	3.575901
H	1.450864	1.322910	3.679520
H	2.609157	2.275927	3.346220
O	-0.057746	2.994471	-2.176971
H	0.873937	2.737977	-2.351842
H	-0.054458	3.317967	-1.270963
O	1.324472	-0.383031	-3.697482
H	1.776940	-0.991131	-3.103027
H	0.126683	-0.723706	0.753506
H	0.496615	-0.174779	-3.218249

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.410153
B1	F2	1.402217
B1	O5	1.435417
B1	F4	1.428950
O5	H47	0.988811
H6	O14	0.961962
H7	O16	0.963187
O8	H9	0.988424
O8	H12	0.962428
O10	H11	0.963434
O10	H13	0.981172
O14	H15	0.978939
O16	H17	0.978358
O18	H20	0.978510
O18	H19	0.974056
O21	H22	0.961473
O21	H23	0.987447
O24	H25	0.962216
O24	H26	0.979640
O27	H28	0.982981
O27	H29	0.985800
O30	H31	0.991029
O30	H32	0.984668
O33	H35	0.981883
O33	H34	0.977413
O36	H38	0.964598
O36	H37	0.985421
O39	H40	0.985047
O39	H41	0.963157
O42	H44	0.962035
O42	H43	0.982040
O45	H48	0.978969
O45	H46	0.963270

Solvation input


CPCM Dielectric	-0.15909529Eh
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	-1467.89977789	Eh
Nuclear Repulsion	2090.22265500	Eh
Electronic Energy	-3558.12243289	Eh
One Electron Energy	-6219.10620840	Eh
Two Electron Energy	2660.98377551	Eh
Potential Energy	-2926.67357723	Eh
Kinetic Energy	1458.77379933	Eh
Virial Ratio	2.00625592

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-24.07849	23.57284	-0.50564
y	6.80374	-4.90187	1.90187
z	-3.26622	1.37717	-1.88905
μ [Debye]			6.93370

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.89977789	Eh
Dispersion correction	-0.02394091	Eh
Final Single Point Energy	-1467.75392937	Eh
CPCM Dielectric	-0.15909529	Eh
Nuclear Repulsion	2090.222655	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF188_orca
B	2.091857	-0.600219	0.128457
F	2.784698	-1.089090	-0.988994
F	2.575762	-1.248147	1.284110
F	2.418570	0.784891	0.255356
O	0.684021	-0.808315	-0.060719
H	-4.053118	0.715585	1.153081
H	2.667700	1.719925	-1.750040
O	-3.327454	-0.450563	-1.684021
H	-2.417693	-0.087988	-1.815526
O	1.081977	-0.373900	3.813951
H	1.770885	-0.751405	3.255865
H	-3.803948	-0.258806	-2.497859
H	0.276377	-0.453887	3.259725
O	-4.554989	0.004443	0.743042
H	-4.155365	-0.087946	-0.145594
O	2.461300	1.988128	-2.652041
H	2.143302	1.165554	-3.074690
O	-2.684522	-3.093957	-0.931576
H	-2.953405	-2.231385	-1.295774
H	-1.722437	-3.140148	-1.106232
O	-1.803193	1.864698	1.064418
H	-1.895174	1.590505	0.146308
H	-0.918912	2.304195	1.102759
O	0.039794	-3.105901	-1.418279
H	0.108295	-2.809772	-2.331497
H	0.282967	-2.313988	-0.895034
O	-0.807224	0.374793	-2.038079
H	-0.290750	0.016243	-1.283191
H	-0.622112	1.342786	-2.044789
O	-0.960928	-0.532189	2.036176
H	-1.697941	-1.186226	1.932262
H	-1.330999	0.338332	1.762385
O	-3.038864	-2.180865	1.652488
H	-3.660484	-1.458207	1.435590
H	-2.860624	-2.589817	0.777666
O	0.654424	2.939416	1.167929
H	0.984001	2.741979	2.076466
H	1.138194	2.314822	0.614470
O	1.675771	2.274514	3.579396
H	1.451639	1.320886	3.681359
H	2.610680	2.273541	3.350205
O	-0.059267	2.992497	-2.176295
H	0.872605	2.735945	-2.351425
H	-0.055506	3.313496	-1.269143
O	1.325780	-0.381670	-3.697244
H	1.776782	-0.991225	-3.103340
H	0.126732	-0.727904	0.752064
H	0.496771	-0.174593	-3.222287

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.410499
B1	F2	1.402755
B1	O5	1.435651
B1	F4	1.428767
O5	H47	0.988763
H6	O14	0.962148
H7	O16	0.963400
O8	H9	0.988139
O8	H12	0.962367
O10	H11	0.963620
O10	H13	0.981099
O14	H15	0.978728
O16	H17	0.977948
O18	H19	0.974150
O18	H20	0.978900
O21	H22	0.962584
O21	H23	0.988221
O24	H25	0.962472
O24	H26	0.979819
O27	H28	0.982425
O27	H29	0.985557
O30	H31	0.990833
O30	H32	0.984744
O33	H35	0.982000
O33	H34	0.977594
O36	H38	0.964608
O36	H37	0.986429
O39	H40	0.984905
O39	H41	0.962592
O42	H44	0.962278
O42	H43	0.982280
O45	H48	0.977610
O45	H46	0.963163

Solvation input


CPCM Dielectric	-0.15913910Eh
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	-1467.89976394	Eh
Nuclear Repulsion	2089.92965343	Eh
Electronic Energy	-3557.82941736	Eh
One Electron Energy	-6218.52053825	Eh
Two Electron Energy	2660.69112089	Eh
Potential Energy	-2926.66803026	Eh
Kinetic Energy	1458.76826632	Eh
Virial Ratio	2.00625973

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-24.07819	23.57655	-0.50164
y	6.76453	-4.88392	1.88061
z	-3.27589	1.37688	-1.89901
μ [Debye]			6.91189

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.89976394	Eh
Dispersion correction	-0.02393344	Eh
Final Single Point Energy	-1467.75398533	Eh
CPCM Dielectric	-0.1591391	Eh
Nuclear Repulsion	2089.92965343	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF188_orca
B	2.093202	-0.596425	0.126707
F	2.789265	-1.083811	-0.990522
F	2.579609	-1.241949	1.283159
F	2.414312	0.789663	0.252411
O	0.686101	-0.810562	-0.063815
H	-4.047619	0.722405	1.157120
H	2.669596	1.723287	-1.752987
O	-3.333589	-0.453768	-1.683651
H	-2.423896	-0.092493	-1.815094
O	1.074503	-0.375036	3.818998
H	1.766227	-0.752802	3.264427
H	-3.811632	-0.263464	-2.496768
H	0.271222	-0.453926	3.261075
O	-4.554335	0.012225	0.750739
H	-4.158822	-0.082003	-0.139078
O	2.462140	1.990523	-2.655226
H	2.145710	1.167729	-3.077397
O	-2.683257	-3.096152	-0.931289
H	-2.952275	-2.234145	-1.297134
H	-1.720477	-3.139318	-1.106719
O	-1.800681	1.865700	1.055445
H	-1.887712	1.592101	0.135526
H	-0.916975	2.307637	1.097789
O	0.040853	-3.109756	-1.417219
H	0.109741	-2.815967	-2.331447
H	0.283808	-2.314696	-0.897649
O	-0.810786	0.370072	-2.039663
H	-0.293360	0.009354	-1.287440
H	-0.627540	1.337900	-2.046718
O	-0.958201	-0.532597	2.032714
H	-1.696112	-1.185318	1.930097
H	-1.327223	0.337836	1.757590
O	-3.039708	-2.178918	1.652062
H	-3.660503	-1.454881	1.437138
H	-2.862734	-2.585926	0.775866
O	0.653454	2.946445	1.175936
H	0.989458	2.746717	2.082721
H	1.138611	2.326185	0.618829
O	1.677047	2.268088	3.586125
H	1.451510	1.314876	3.688309
H	2.612262	2.267328	3.360321
O	-0.062923	2.986923	-2.175662
H	0.869543	2.731130	-2.349996
H	-0.059345	3.305133	-1.267261
O	1.327707	-0.382321	-3.701261
H	1.781500	-0.989209	-3.107103
H	0.128302	-0.731859	0.748682
H	0.500400	-0.173194	-3.227817

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.410913
B1	F2	1.403656
B1	O5	1.435997
B1	F4	1.428339
O5	H47	0.988679
H6	O14	0.962425
H7	O16	0.963581
O8	H9	0.987592
O8	H12	0.962237
O10	H11	0.963711
O10	H13	0.981204
O14	H15	0.978307
O16	H17	0.977418
O18	H19	0.974305
O18	H20	0.979584
O21	H22	0.963681
O21	H23	0.988958
O24	H25	0.962741
O24	H26	0.980357
O27	H28	0.981675
O27	H29	0.985048
O30	H31	0.990499
O30	H32	0.984644
O33	H35	0.982189
O33	H34	0.977655
O36	H38	0.964608
O36	H37	0.987446
O39	H40	0.984846
O39	H41	0.962089
O42	H44	0.962529
O42	H43	0.982505
O45	H48	0.975869
O45	H46	0.962946

Solvation input


CPCM Dielectric	-0.15932183Eh
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	-1467.89959366	Eh
Nuclear Repulsion	2089.13751358	Eh
Electronic Energy	-3557.03710725	Eh
One Electron Energy	-6216.94192943	Eh
Two Electron Energy	2659.90482219	Eh
Potential Energy	-2926.66150333	Eh
Kinetic Energy	1458.76190967	Eh
Virial Ratio	2.00626400

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-24.07762	23.59009	-0.48753
y	6.72456	-4.84206	1.88250
z	-3.26564	1.36429	-1.90134
μ [Debye]			6.91285

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.89959366	Eh
Dispersion correction	-0.023911	Eh
Final Single Point Energy	-1467.75404763	Eh
CPCM Dielectric	-0.15932183	Eh
Nuclear Repulsion	2089.13751358	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF188_orca
B	2.094241	-0.593748	0.124527
F	2.791542	-1.079954	-0.992774
F	2.582010	-1.237918	1.281132
F	2.412175	0.792877	0.249940
O	0.687669	-0.811555	-0.066099
H	-4.042973	0.726569	1.160811
H	2.669794	1.724702	-1.753856
O	-3.337770	-0.455664	-1.682886
H	-2.428335	-0.095092	-1.816373
O	1.069841	-0.375867	3.822272
H	1.762745	-0.755049	3.270336
H	-3.817434	-0.266955	-2.495391
H	0.267943	-0.454311	3.261989
O	-4.553348	0.018294	0.755558
H	-4.159851	-0.077441	-0.134766
O	2.462314	1.993268	-2.655601
H	2.147644	1.170780	-3.079565
O	-2.682627	-3.096946	-0.930421
H	-2.951779	-2.235528	-1.297559
H	-1.719674	-3.139767	-1.105516
O	-1.797821	1.867221	1.049023
H	-1.880384	1.593188	0.129081
H	-0.914839	2.310264	1.095171
O	0.040662	-3.111475	-1.416549
H	0.110921	-2.819442	-2.331209
H	0.286570	-2.316227	-0.898417
O	-0.813437	0.366185	-2.041933
H	-0.295577	0.004973	-1.290370
H	-0.630193	1.333913	-2.048744
O	-0.956861	-0.531968	2.029939
H	-1.695194	-1.184284	1.928270
H	-1.325429	0.338087	1.753610
O	-3.040184	-2.177066	1.651941
H	-3.660867	-1.452970	1.437298
H	-2.863634	-2.584733	0.775954
O	0.654697	2.952231	1.182707
H	0.985662	2.744601	2.089456
H	1.139859	2.333730	0.623615
O	1.678273	2.264924	3.590393
H	1.449581	1.312191	3.692279
H	2.613627	2.261973	3.364792
O	-0.065831	2.983164	-2.175458
H	0.866830	2.729173	-2.350968
H	-0.061713	3.299861	-1.266576
O	1.331265	-0.381268	-3.703145
H	1.784953	-0.989494	-3.110392
H	0.129931	-0.732579	0.746410
H	0.501701	-0.176350	-3.231845

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.410889
B1	F2	1.403918
B1	O5	1.436044
B1	F4	1.428124
O5	H47	0.988676
H6	O14	0.962479
H7	O16	0.963493
O8	H9	0.987372
O8	H12	0.962213
O10	H11	0.963602
O10	H13	0.981382
O14	H15	0.978101
O16	H17	0.977369
O18	H19	0.974307
O18	H20	0.979679
O21	H22	0.963433
O21	H23	0.988976
O24	H25	0.962716
O24	H26	0.980485
O27	H28	0.981580
O27	H29	0.984948
O30	H31	0.990449
O30	H32	0.984477
O33	H35	0.982199
O33	H34	0.977565
O36	H38	0.964629
O36	H37	0.987341
O39	H40	0.985079
O39	H41	0.962181
O42	H44	0.962487
O42	H43	0.982432
O45	H48	0.975854
O45	H46	0.962875

Solvation input


CPCM Dielectric	-0.15930604Eh
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	-1467.89948112	Eh
Nuclear Repulsion	2088.68514412	Eh
Electronic Energy	-3556.58462523	Eh
One Electron Energy	-6216.04211594	Eh
Two Electron Energy	2659.45749071	Eh
Potential Energy	-2926.66237437	Eh
Kinetic Energy	1458.76289325	Eh
Virial Ratio	2.00626324

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-24.08485	23.59687	-0.48799
y	6.67791	-4.81920	1.85871
z	-3.25085	1.34602	-1.90483
μ [Debye]			6.87758

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.89948112	Eh
Dispersion correction	-0.02389726	Eh
Final Single Point Energy	-1467.75406765	Eh
CPCM Dielectric	-0.15930604	Eh
Nuclear Repulsion	2088.68514412	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF188_orca
B	2.097376	-0.585276	0.117754
F	2.798728	-1.066529	-0.999675
F	2.589343	-1.225354	1.274471
F	2.404635	0.803359	0.243081
O	0.692618	-0.814435	-0.073501
H	-4.025261	0.738744	1.170045
H	2.669621	1.730576	-1.757320
O	-3.349935	-0.460617	-1.679580
H	-2.440890	-0.102843	-1.820147
O	1.055087	-0.380502	3.831923
H	1.752516	-0.763267	3.288601
H	-3.833749	-0.276723	-2.490738
H	0.258884	-0.455524	3.262306
O	-4.549031	0.037030	0.769968
H	-4.164425	-0.065397	-0.123112
O	2.461578	2.000017	-2.658459
H	2.152385	1.176578	-3.084744
O	-2.680480	-3.098987	-0.927420
H	-2.952554	-2.239785	-1.297510
H	-1.717334	-3.140247	-1.102033
O	-1.791952	1.870554	1.030285
H	-1.854579	1.596742	0.109332
H	-0.911894	2.316889	1.095608
O	0.041639	-3.116554	-1.413841
H	0.114325	-2.831390	-2.330392
H	0.292474	-2.319422	-0.900858
O	-0.820925	0.353779	-2.050351
H	-0.300421	-0.006924	-1.300441
H	-0.637780	1.321526	-2.056515
O	-0.953637	-0.529868	2.020672
H	-1.693833	-1.180754	1.923141
H	-1.320732	0.339374	1.741590
O	-3.041498	-2.172106	1.651899
H	-3.660950	-1.446518	1.439888
H	-2.866227	-2.580194	0.775924
O	0.655344	2.965261	1.203977
H	0.983544	2.744102	2.107865
H	1.144830	2.357823	0.636214
O	1.679080	2.254320	3.603265
H	1.443630	1.302503	3.703508
H	2.615226	2.246714	3.379501
O	-0.073820	2.972506	-2.176378
H	0.859708	2.723229	-2.352355
H	-0.071535	3.283592	-1.265700
O	1.341537	-0.381169	-3.710318
H	1.795279	-0.988740	-3.117072
H	0.134672	-0.735004	0.738821
H	0.507123	-0.183386	-3.243703

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.410576
B1	F2	1.404331
B1	O5	1.436119
B1	F4	1.427733
O5	H47	0.988676
H6	O14	0.962704
H7	O16	0.963292
O8	H9	0.986977
O8	H12	0.962222
O10	H11	0.963387
O10	H13	0.981851
O14	H15	0.977755
O16	H17	0.977431
O18	H19	0.974279
O18	H20	0.979715
O21	H22	0.962834
O21	H23	0.988931
O24	H25	0.962636
O24	H26	0.980556
O27	H28	0.981527
O27	H29	0.984944
O30	H31	0.990482
O30	H32	0.983985
O33	H35	0.982134
O33	H34	0.977316
O36	H38	0.964848
O36	H37	0.986732
O39	H40	0.985617
O39	H41	0.962547
O42	H44	0.962348
O42	H43	0.982131
O45	H48	0.976266
O45	H46	0.962790

Solvation input


CPCM Dielectric	-0.15930975Eh
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	-1467.89917450	Eh
Nuclear Repulsion	2087.47246782	Eh
Electronic Energy	-3555.37164232	Eh
One Electron Energy	-6213.63120375	Eh
Two Electron Energy	2658.25956143	Eh
Potential Energy	-2926.66041080	Eh
Kinetic Energy	1458.76123630	Eh
Virial Ratio	2.00626418

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-24.09104	23.62119	-0.46984
y	6.55087	-4.73796	1.81291
z	-3.19744	1.29103	-1.90640
μ [Debye]			6.79273

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.8991745	Eh
Dispersion correction	-0.023859	Eh
Final Single Point Energy	-1467.75410174	Eh
CPCM Dielectric	-0.15930975	Eh
Nuclear Repulsion	2087.47246782	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF188_orca
B	2.102876	-0.569361	0.105857
F	2.810797	-1.038723	-1.012886
F	2.602647	-1.204856	1.260827
F	2.391740	0.822902	0.234342
O	0.701200	-0.817311	-0.087005
H	-3.987258	0.759115	1.183436
H	2.667107	1.741046	-1.762803
O	-3.370425	-0.468055	-1.672489
H	-2.461609	-0.115377	-1.824559
O	1.027750	-0.390488	3.847550
H	1.734538	-0.780040	3.321280
H	-3.859439	-0.293309	-2.482649
H	0.243396	-0.459245	3.259642
O	-4.537904	0.070556	0.794484
H	-4.172168	-0.045445	-0.104694
O	2.458723	2.010662	-2.663726
H	2.158179	1.185175	-3.092316
O	-2.677162	-3.101398	-0.920196
H	-2.955174	-2.246087	-1.294509
H	-1.714084	-3.140854	-1.095280
O	-1.781752	1.877609	0.999637
H	-1.810271	1.602717	0.077018
H	-0.907681	2.330459	1.095767
O	0.044477	-3.125333	-1.408168
H	0.120248	-2.852629	-2.328222
H	0.302571	-2.324776	-0.903918
O	-0.833067	0.330382	-2.068741
H	-0.308183	-0.027719	-1.320706
H	-0.649147	1.298013	-2.074220
O	-0.948881	-0.525197	2.003721
H	-1.691369	-1.174496	1.911995
H	-1.314070	0.342934	1.720731
O	-3.043199	-2.163057	1.653639
H	-3.660610	-1.435000	1.446134
H	-2.871238	-2.572875	0.777851
O	0.657023	2.988638	1.243662
H	0.980451	2.741722	2.142465
H	1.150889	2.399985	0.659538
O	1.679712	2.234195	3.627203
H	1.432933	1.284596	3.725771
H	2.614768	2.216229	3.398552
O	-0.087986	2.952900	-2.180292
H	0.847852	2.713194	-2.355827
H	-0.091277	3.255128	-1.266737
O	1.359243	-0.380981	-3.722661
H	1.814301	-0.985777	-3.127450
H	0.142383	-0.737023	0.724455
H	0.517829	-0.196546	-3.262871

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.409816
B1	F2	1.404649
B1	O5	1.436444
B1	F4	1.427707
O5	H47	0.988529
H6	O14	0.963643
H7	O16	0.963213
O8	H9	0.986638
O8	H12	0.962305
O10	H11	0.963463
O10	H13	0.982637
O14	H15	0.977620
O16	H17	0.977469
O18	H19	0.974145
O18	H20	0.979658
O21	H22	0.963122
O21	H23	0.989098
O24	H25	0.962605
O24	H26	0.980700
O27	H28	0.981476
O27	H29	0.984970
O30	H31	0.990601
O30	H32	0.983411
O33	H35	0.982103
O33	H34	0.976894
O36	H38	0.965203
O36	H37	0.986621
O39	H40	0.986080
O39	H41	0.962774
O42	H44	0.962255
O42	H43	0.981868
O45	H48	0.976422
O45	H46	0.962877

Solvation input


CPCM Dielectric	-0.15953692Eh
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	-1467.89864025	Eh
Nuclear Repulsion	2085.49058616	Eh
Electronic Energy	-3553.38922641	Eh
One Electron Energy	-6209.67148936	Eh
Two Electron Energy	2656.28226295	Eh
Potential Energy	-2926.64360382	Eh
Kinetic Energy	1458.74496356	Eh
Virial Ratio	2.00627504

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-24.10622	23.66108	-0.44514
y	6.31063	-4.58738	1.72324
z	-3.11006	1.19311	-1.91696
μ [Debye]			6.64885

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.89864025	Eh
Dispersion correction	-0.02379884	Eh
Final Single Point Energy	-1467.75409031	Eh
CPCM Dielectric	-0.15953692	Eh
Nuclear Repulsion	2085.49058616	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF188_orca
B	2.104174	-0.565728	0.101938
F	2.812644	-1.030418	-1.017978
F	2.605591	-1.202155	1.255092
F	2.389943	0.827192	0.232720
O	0.703053	-0.816039	-0.091210
H	-3.975441	0.762890	1.184040
H	2.663596	1.743150	-1.762969
O	-3.373779	-0.468535	-1.669770
H	-2.464743	-0.117625	-1.824783
O	1.020648	-0.394992	3.849502
H	1.729952	-0.787002	3.328693
H	-3.862787	-0.296553	-2.480514
H	0.240368	-0.461451	3.256273
O	-4.531775	0.077939	0.798343
H	-4.170520	-0.041162	-0.101969
O	2.456549	2.011775	-2.664618
H	2.157344	1.185609	-3.092860
O	-2.676876	-3.100808	-0.916598
H	-2.956384	-2.246200	-1.291004
H	-1.714112	-3.140822	-1.092218
O	-1.780215	1.880331	0.995515
H	-1.799949	1.604916	0.073221
H	-0.908264	2.334220	1.098811
O	0.046147	-3.127358	-1.406093
H	0.121443	-2.857335	-2.326816
H	0.304211	-2.326110	-0.903352
O	-0.834705	0.323634	-2.076315
H	-0.309160	-0.031565	-1.327343
H	-0.650487	1.291304	-2.082833
O	-0.948261	-0.523209	1.998845
H	-1.691448	-1.172176	1.909101
H	-1.313292	0.345298	1.716716
O	-3.042743	-2.160795	1.655765
H	-3.659450	-1.432076	1.448918
H	-2.871631	-2.571328	0.780142
O	0.656342	2.992926	1.254842
H	0.981118	2.742246	2.151777
H	1.150981	2.409562	0.666852
O	1.677898	2.228644	3.634249
H	1.429054	1.279639	3.731318
H	2.611595	2.207515	3.400685
O	-0.091096	2.947747	-2.184779
H	0.845916	2.710316	-2.357142
H	-0.099212	3.248599	-1.270855
O	1.363626	-0.381828	-3.725504
H	1.819222	-0.983080	-3.126869
H	0.143801	-0.734376	0.719648
H	0.521310	-0.198935	-3.267291

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.409334
B1	F2	1.404307
B1	O5	1.436350
B1	F4	1.427933
O5	H47	0.988394
H6	O14	0.963030
H7	O16	0.963327
O8	H9	0.986668
O8	H12	0.962295
O10	H11	0.963341
O10	H13	0.982433
O14	H15	0.977370
O16	H17	0.977479
O18	H19	0.973991
O18	H20	0.979468
O21	H22	0.962740
O21	H23	0.988425
O24	H25	0.962451
O24	H26	0.980481
O27	H28	0.981490
O27	H29	0.985071
O30	H31	0.990727
O30	H32	0.983437
O33	H35	0.982106
O33	H34	0.976803
O36	H38	0.964735
O36	H37	0.986312
O39	H40	0.985878
O39	H41	0.962699
O42	H44	0.962203
O42	H43	0.981873
O45	H48	0.976169
O45	H46	0.963035

Solvation input


CPCM Dielectric	-0.15968150Eh
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	-1467.89858667	Eh
Nuclear Repulsion	2085.29701207	Eh
Electronic Energy	-3553.19559873	Eh
One Electron Energy	-6209.27392192	Eh
Two Electron Energy	2656.07832319	Eh
Potential Energy	-2926.66007335	Eh
Kinetic Energy	1458.76148669	Eh
Virial Ratio	2.00626360

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-24.11243	23.66855	-0.44388
y	6.26089	-4.55285	1.70804
z	-3.07378	1.15890	-1.91487
μ [Debye]			6.61901

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.89858667	Eh
Dispersion correction	-0.02379215	Eh
Final Single Point Energy	-1467.75409137	Eh
CPCM Dielectric	-0.1596815	Eh
Nuclear Repulsion	2085.29701207	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/water CONF188_orca
B	2.104174	-0.565728	0.101938
F	2.812644	-1.030418	-1.017978
F	2.605591	-1.202155	1.255092
F	2.389943	0.827192	0.232720
O	0.703053	-0.816039	-0.091210
H	-3.975441	0.762890	1.184040
H	2.663596	1.743150	-1.762969
O	-3.373779	-0.468535	-1.669770
H	-2.464743	-0.117625	-1.824783
O	1.020648	-0.394992	3.849502
H	1.729952	-0.787002	3.328693
H	-3.862787	-0.296553	-2.480514
H	0.240368	-0.461451	3.256273
O	-4.531775	0.077939	0.798343
H	-4.170520	-0.041162	-0.101969
O	2.456549	2.011775	-2.664618
H	2.157344	1.185609	-3.092860
O	-2.676876	-3.100808	-0.916598
H	-2.956384	-2.246200	-1.291004
H	-1.714112	-3.140822	-1.092218
O	-1.780215	1.880331	0.995515
H	-1.799949	1.604916	0.073221
H	-0.908264	2.334220	1.098811
O	0.046147	-3.127358	-1.406093
H	0.121443	-2.857335	-2.326816
H	0.304211	-2.326110	-0.903352
O	-0.834705	0.323634	-2.076315
H	-0.309160	-0.031565	-1.327343
H	-0.650487	1.291304	-2.082833
O	-0.948261	-0.523209	1.998845
H	-1.691448	-1.172176	1.909101
H	-1.313292	0.345298	1.716716
O	-3.042743	-2.160795	1.655765
H	-3.659450	-1.432076	1.448918
H	-2.871631	-2.571328	0.780142
O	0.656342	2.992926	1.254842
H	0.981118	2.742246	2.151777
H	1.150981	2.409562	0.666852
O	1.677898	2.228644	3.634249
H	1.429054	1.279639	3.731318
H	2.611595	2.207515	3.400685
O	-0.091096	2.947747	-2.184779
H	0.845916	2.710316	-2.357142
H	-0.099212	3.248599	-1.270855
O	1.363626	-0.381828	-3.725504
H	1.819222	-0.983080	-3.126869
H	0.143801	-0.734376	0.719648
H	0.521310	-0.198935	-3.267291

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.409334
B1	F2	1.404307
B1	O5	1.436350
B1	F4	1.427933
O5	H47	0.988394
H6	O14	0.963030
H7	O16	0.963327
O8	H9	0.986668
O8	H12	0.962295
O10	H11	0.963341
O10	H13	0.982433
O14	H15	0.977370
O16	H17	0.977479
O18	H19	0.973991
O18	H20	0.979468
O21	H22	0.962740
O21	H23	0.988425
O24	H25	0.962451
O24	H26	0.980481
O27	H28	0.981490
O27	H29	0.985071
O30	H31	0.990727
O30	H32	0.983437
O33	H35	0.982106
O33	H34	0.976803
O36	H38	0.964735
O36	H37	0.986312
O39	H40	0.985878
O39	H41	0.962699
O42	H44	0.962203
O42	H43	0.981873
O45	H48	0.976169
O45	H46	0.963035

Solvation input


CPCM Dielectric	-0.15968075Eh
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	-1467.89854294	Eh
Nuclear Repulsion	2085.29701207	Eh
Electronic Energy	-3553.19555501	Eh
One Electron Energy	-6209.27158955	Eh
Two Electron Energy	2656.07603454	Eh
Potential Energy	-2926.65720737	Eh
Kinetic Energy	1458.75866442	Eh
Virial Ratio	2.00626552

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-24.11243	23.66836	-0.44408
y	6.26089	-4.55277	1.70812
z	-3.07378	1.15897	-1.91480
μ [Debye]			6.61910

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.89854294	Eh
Dispersion correction	-0.02379215	Eh
Final Single Point Energy	-1467.75404765	Eh
CPCM Dielectric	-0.15968075	Eh
Nuclear Repulsion	2085.29701207	Eh

Report data

This HTML file

Title:	/15H2O/14H2OBF3OH/water CONF188_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496655
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H29BF3O15
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