/9H2O/7H2O-OH-H3O-BF3/water CONF307

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/water CONF307_orca
B	-0.016192	-1.310018	1.445450
F	-0.321626	-1.509863	0.096998
F	-1.089053	-1.765874	2.234026
F	1.120417	-2.085209	1.770997
O	0.225438	0.109347	1.654143
H	0.392373	0.321807	2.579206
H	-2.642484	0.892857	0.786875
H	2.292538	-0.965376	-1.690953
O	-1.956196	1.597504	0.764011
H	-1.613527	1.882825	-0.615337
O	1.998606	1.547603	0.156158
H	1.380927	1.039130	0.725862
H	-1.163096	1.154453	1.130492
H	2.801587	1.672020	0.672522
O	2.074043	-0.099485	-2.089904
H	2.120819	0.520700	-1.337401
O	0.825627	3.465789	-1.333852
H	1.296509	3.420735	-2.174439
H	1.316298	2.850877	-0.741020
O	-3.645704	-0.551287	0.905235
H	-3.506581	-0.952898	0.040567
H	-3.073808	-1.063544	1.489440
O	-0.526578	-0.068951	-2.613072
H	-0.882303	-0.747735	-2.028067
H	0.456995	-0.097118	-2.447240
O	-1.315377	2.100029	-1.595837
H	-0.481789	2.690031	-1.525691
H	-1.008176	1.210910	-2.029665
O	2.725298	-2.500727	-0.813191
H	2.160276	-3.163133	-1.223160
H	2.332239	-2.369167	0.057748

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	O5	1.454832
B1	F3	1.407369
B1	F2	1.396979
B1	F4	1.413783
O5	H6	0.963716
H7	O9	0.983891
H8	O15	0.978095
O9	H13	0.979597
H10	O26	1.047593
O11	H14	0.962751
O11	H12	0.982158
O15	H16	0.976257
O17	H19	0.985051
O17	H18	0.964545
O20	H22	0.964763
O20	H21	0.963482
O23	H24	0.964116
O23	H25	0.997852
O26	H28	1.035911
O26	H27	1.023666
O29	H30	0.962344
O29	H31	0.964540

Solvation input


CPCM Dielectric	-0.08337624Eh
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	-1010.60801308	Eh
Nuclear Repulsion	1085.04719328	Eh
Electronic Energy	-2095.65520636	Eh
One Electron Energy	-3561.82209848	Eh
Two Electron Energy	1466.16689212	Eh
Potential Energy	-2014.92244107	Eh
Kinetic Energy	1004.31442799	Eh
Virial Ratio	2.00626655

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.15599	-1.20946	0.94653
y	14.88339	-13.85561	1.02778
z	-13.11653	12.96134	-0.15519
μ [Debye]			3.57331

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60801308	Eh
Dispersion correction	-0.01331376	Eh
Final Single Point Energy	-1010.51512294	Eh
CPCM Dielectric	-0.08337624	Eh
Nuclear Repulsion	1085.04719328	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/water CONF307_orca
B	-0.013607	-1.308302	1.446845
F	-0.323141	-1.507761	0.098281
F	-1.083916	-1.767095	2.238120
F	1.124764	-2.081701	1.769776
O	0.225864	0.111809	1.654448
H	0.393687	0.324493	2.579308
H	-2.641880	0.890982	0.785002
H	2.292270	-0.967413	-1.689090
O	-1.956876	1.597222	0.763586
H	-1.613870	1.883978	-0.615488
O	1.999635	1.547342	0.155026
H	1.381657	1.039159	0.724952
H	-1.163219	1.155469	1.130631
H	2.801862	1.672007	0.671892
O	2.075418	-0.101374	-2.088743
H	2.122504	0.519050	-1.336437
O	0.824026	3.466650	-1.331154
H	1.294418	3.425712	-2.171536
H	1.316190	2.851450	-0.740370
O	-3.644917	-0.552607	0.903516
H	-3.509151	-0.954289	0.038606
H	-3.072855	-1.065988	1.486058
O	-0.525114	-0.068532	-2.614198
H	-0.882747	-0.747917	-2.031200
H	0.458049	-0.097505	-2.446627
O	-1.315372	2.099595	-1.596310
H	-0.481846	2.689824	-1.526037
H	-1.008369	1.209970	-2.029122
O	2.721919	-2.504135	-0.812568
H	2.153560	-3.162818	-1.224367
H	2.328550	-2.371061	0.058214

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	O5	1.455047
B1	F3	1.407895
B1	F2	1.397934
B1	F4	1.413619
O5	H6	0.963725
H7	O9	0.984106
H8	O15	0.978147
O9	H13	0.979673
H10	O26	1.047666
O11	H14	0.962424
O11	H12	0.982325
O15	H16	0.976272
O17	H19	0.984745
O17	H18	0.963943
O20	H22	0.964453
O20	H21	0.963250
O23	H24	0.964029
O23	H25	0.997762
O26	H28	1.035862
O26	H27	1.023755
O29	H30	0.962535
O29	H31	0.964733

Solvation input


CPCM Dielectric	-0.08340049Eh
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	-1010.60803645	Eh
Nuclear Repulsion	1085.01408762	Eh
Electronic Energy	-2095.62212408	Eh
One Electron Energy	-3561.75851182	Eh
Two Electron Energy	1466.13638774	Eh
Potential Energy	-2014.92172622	Eh
Kinetic Energy	1004.31368977	Eh
Virial Ratio	2.00626731

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.12788	-1.19284	0.93504
y	14.87361	-13.84135	1.03226
z	-13.13157	12.97146	-0.16012
μ [Debye]			3.56352

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60803645	Eh
Dispersion correction	-0.01331218	Eh
Final Single Point Energy	-1010.51517174	Eh
CPCM Dielectric	-0.08340049	Eh
Nuclear Repulsion	1085.01408762	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/water CONF307_orca
B	-0.007929	-1.303253	1.450462
F	-0.317048	-1.502900	0.099943
F	-1.079539	-1.763156	2.240682
F	1.129477	-2.075922	1.776941
O	0.230734	0.117686	1.655702
H	0.395897	0.331482	2.580808
H	-2.642197	0.888553	0.784758
H	2.291788	-0.971924	-1.687569
O	-1.957798	1.595926	0.762733
H	-1.613462	1.879133	-0.616560
O	2.002082	1.548258	0.151950
H	1.384974	1.040023	0.723217
H	-1.163695	1.155778	1.130995
H	2.804257	1.672627	0.668186
O	2.076503	-0.105125	-2.086651
H	2.124998	0.514553	-1.333737
O	0.819859	3.470864	-1.325484
H	1.289878	3.432717	-2.165176
H	1.312109	2.855735	-0.735366
O	-3.642882	-0.557764	0.897827
H	-3.508484	-0.958571	0.032715
H	-3.070323	-1.070920	1.479481
O	-0.523430	-0.068503	-2.616555
H	-0.882985	-0.747263	-2.034277
H	0.459439	-0.098000	-2.448115
O	-1.315688	2.098753	-1.596818
H	-0.484636	2.692321	-1.522727
H	-1.005379	1.211990	-2.032796
O	2.709737	-2.509907	-0.815424
H	2.140554	-3.169241	-1.225514
H	2.320657	-2.377774	0.057661

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	O5	1.455387
B1	F3	1.408654
B1	F2	1.399755
B1	F4	1.413258
O5	H6	0.963747
H7	O9	0.984512
H8	O15	0.978241
O9	H13	0.979769
H10	O26	1.047763
O11	H14	0.962004
O11	H12	0.982584
O15	H16	0.976336
O17	H19	0.984344
O17	H18	0.963045
O20	H22	0.964092
O20	H21	0.962875
O23	H24	0.963869
O23	H25	0.997634
O26	H28	1.035721
O26	H27	1.023943
O29	H30	0.962738
O29	H31	0.964945

Solvation input


CPCM Dielectric	-0.08327229Eh
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	-1010.60801106	Eh
Nuclear Repulsion	1085.02300818	Eh
Electronic Energy	-2095.63101924	Eh
One Electron Energy	-3561.79205426	Eh
Two Electron Energy	1466.16103502	Eh
Potential Energy	-2014.91854613	Eh
Kinetic Energy	1004.31053507	Eh
Virial Ratio	2.00627045

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.08049	-1.15276	0.92773
y	14.82998	-13.80373	1.02625
z	-13.16139	13.00254	-0.15885
μ [Debye]			3.53950

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60801106	Eh
Dispersion correction	-0.01330958	Eh
Final Single Point Energy	-1010.51516882	Eh
CPCM Dielectric	-0.08327229	Eh
Nuclear Repulsion	1085.02300818	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/water CONF307_orca
B	-0.005117	-1.299685	1.452284
F	-0.315441	-1.499153	0.101719
F	-1.076347	-1.759353	2.243156
F	1.132276	-2.072416	1.777541
O	0.233747	0.121203	1.657178
H	0.399497	0.335110	2.582168
H	-2.641708	0.886179	0.782577
H	2.290829	-0.975214	-1.685356
O	-1.958362	1.594582	0.762531
H	-1.614678	1.881674	-0.616150
O	2.003590	1.548636	0.150241
H	1.386263	1.041926	0.722700
H	-1.163738	1.155054	1.130248
H	2.805929	1.673367	0.666424
O	2.077649	-0.108200	-2.085375
H	2.125488	0.512097	-1.332818
O	0.816969	3.473864	-1.321362
H	1.287075	3.438587	-2.161381
H	1.310375	2.858334	-0.732550
O	-3.641309	-0.561089	0.893766
H	-3.506309	-0.961907	0.028679
H	-3.069346	-1.074198	1.476217
O	-0.521929	-0.068019	-2.617887
H	-0.881706	-0.748194	-2.037397
H	0.460880	-0.097709	-2.449209
O	-1.315889	2.098335	-1.596825
H	-0.484445	2.691389	-1.523206
H	-1.006679	1.210333	-2.030770
O	2.703568	-2.515109	-0.815452
H	2.133601	-3.172974	-1.226711
H	2.312725	-2.381292	0.056489

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	O5	1.455321
B1	F3	1.408654
B1	F2	1.400041
B1	F4	1.413000
O5	H6	0.963761
H7	O9	0.984479
H8	O15	0.978353
O9	H13	0.979708
H10	O26	1.047826
O11	H14	0.962159
O11	H12	0.982628
O15	H16	0.976422
O17	H19	0.984391
O17	H18	0.963263
O20	H22	0.964195
O20	H21	0.962941
O23	H24	0.963870
O23	H25	0.997621
O26	H28	1.035600
O26	H27	1.023930
O29	H30	0.962696
O29	H31	0.964856

Solvation input


CPCM Dielectric	-0.08329247Eh
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	-1010.60802748	Eh
Nuclear Repulsion	1085.09478730	Eh
Electronic Energy	-2095.70281478	Eh
One Electron Energy	-3561.94079397	Eh
Two Electron Energy	1466.23797919	Eh
Potential Energy	-2014.91736706	Eh
Kinetic Energy	1004.30933958	Eh
Virial Ratio	2.00627166

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.05388	-1.13499	0.91889
y	14.80037	-13.77376	1.02662
z	-13.17869	13.01583	-0.16286
μ [Debye]			3.52644

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60802748	Eh
Dispersion correction	-0.01330885	Eh
Final Single Point Energy	-1010.51516058	Eh
CPCM Dielectric	-0.08329247	Eh
Nuclear Repulsion	1085.0947873	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/water CONF307_orca
B	0.002679	-1.288151	1.458462
F	-0.312043	-1.488992	0.109261
F	-1.064833	-1.748756	2.252911
F	1.142649	-2.058363	1.778053
O	0.239355	0.132889	1.661999
H	0.408846	0.347876	2.586136
H	-2.640285	0.878220	0.776790
H	2.286896	-0.986015	-1.680153
O	-1.961474	1.590550	0.760407
H	-1.616327	1.877704	-0.617237
O	2.007620	1.550376	0.146265
H	1.390089	1.046699	0.721337
H	-1.165489	1.156509	1.131078
H	2.810623	1.676561	0.662320
O	2.080936	-0.117235	-2.081073
H	2.128304	0.503831	-1.328839
O	0.808291	3.483023	-1.308405
H	1.277157	3.459299	-2.150917
H	1.308191	2.865164	-0.726898
O	-3.635292	-0.571172	0.883250
H	-3.504403	-0.970450	0.016251
H	-3.062271	-1.086709	1.463164
O	-0.516475	-0.066240	-2.622884
H	-0.882492	-0.747978	-2.047857
H	0.465158	-0.101663	-2.448687
O	-1.315881	2.096830	-1.596826
H	-0.486894	2.692781	-1.519128
H	-1.003522	1.210970	-2.032066
O	2.685140	-2.533146	-0.818351
H	2.106320	-3.182665	-1.230173
H	2.296838	-2.395663	0.053848

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	O5	1.454922
B1	F3	1.408151
B1	F2	1.399904
B1	F4	1.412408
O5	H6	0.963834
H7	O9	0.984107
H8	O15	0.978742
O9	H13	0.979480
H10	O26	1.047797
O11	H14	0.962834
O11	H12	0.982722
O15	H16	0.976638
O17	H19	0.984784
O17	H18	0.964482
O20	H22	0.964589
O20	H21	0.963453
O23	H24	0.964049
O23	H25	0.997598
O26	H28	1.035254
O26	H27	1.023921
O29	H30	0.962551
O29	H31	0.964578

Solvation input


CPCM Dielectric	-0.08336822Eh
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	-1010.60814018	Eh
Nuclear Repulsion	1085.26291471	Eh
Electronic Energy	-2095.87105489	Eh
One Electron Energy	-3562.30316049	Eh
Two Electron Energy	1466.43210560	Eh
Potential Energy	-2014.91761323	Eh
Kinetic Energy	1004.30947305	Eh
Virial Ratio	2.00627164

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.97280	-1.08028	0.89252
y	14.70554	-13.67907	1.02647
z	-13.23982	13.06104	-0.17879
μ [Debye]			3.48718

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60814018	Eh
Dispersion correction	-0.0133029	Eh
Final Single Point Energy	-1010.51524682	Eh
CPCM Dielectric	-0.08336822	Eh
Nuclear Repulsion	1085.26291471	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/water CONF307_orca
B	0.056826	-1.213057	1.499937
F	-0.285333	-1.422518	0.158577
F	-0.985952	-1.684150	2.317232
F	1.214408	-1.964708	1.788943
O	0.276027	0.210570	1.693408
H	0.467565	0.433645	2.611961
H	-2.631454	0.823272	0.740105
H	2.258880	-1.060583	-1.646426
O	-1.984080	1.564380	0.747257
H	-1.628677	1.855974	-0.623172
O	2.033960	1.560315	0.117443
H	1.413647	1.083418	0.714604
H	-1.177286	1.168696	1.137127
H	2.840497	1.697788	0.630577
O	2.101484	-0.179957	-2.051251
H	2.151050	0.444435	-1.300575
O	0.751401	3.541723	-1.223101
H	1.213767	3.606316	-2.078226
H	1.294176	2.905755	-0.694238
O	-3.599725	-0.639144	0.811286
H	-3.486611	-1.027651	-0.065518
H	-3.021578	-1.166126	1.378465
O	-0.481279	-0.053151	-2.655925
H	-0.884791	-0.751528	-2.122848
H	0.493141	-0.120418	-2.447260
O	-1.316043	2.087329	-1.596529
H	-0.502795	2.701917	-1.493001
H	-0.983411	1.214220	-2.037465
O	2.563572	-2.654474	-0.838399
H	1.922187	-3.245898	-1.253962
H	2.193571	-2.490806	0.036806

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	O5	1.453339
B1	F3	1.406160
B1	F2	1.400069
B1	F4	1.410142
O5	H6	0.964463
H7	O9	0.984066
H8	O15	0.981916
O9	H13	0.979531
H10	O26	1.048184
O11	H14	0.965768
O11	H12	0.984287
O15	H16	0.977669
O17	H19	0.989321
O17	H18	0.974266
O20	H22	0.966259
O20	H21	0.965670
O23	H24	0.966811
O23	H25	0.998779
O26	H28	1.033145
O26	H27	1.024602
O29	H30	0.966359
O29	H31	0.964195

Solvation input


CPCM Dielectric	-0.08428911Eh
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	-1010.60794051	Eh
Nuclear Repulsion	1085.38298663	Eh
Electronic Energy	-2095.99092714	Eh
One Electron Energy	-3562.74447683	Eh
Two Electron Energy	1466.75354969	Eh
Potential Energy	-2014.86968815	Eh
Kinetic Energy	1004.26174764	Eh
Virial Ratio	2.00631926

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.41644	-0.69413	0.72231
y	14.10978	-13.05932	1.05047
z	-13.65778	13.36167	-0.29611
μ [Debye]			3.32664

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60794051	Eh
Dispersion correction	-0.01324498	Eh
Final Single Point Energy	-1010.51518537	Eh
CPCM Dielectric	-0.08428911	Eh
Nuclear Repulsion	1085.38298663	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/water CONF307_orca
B	0.030065	-1.250008	1.479179
F	-0.299362	-1.455576	0.134913
F	-1.022694	-1.717802	2.286717
F	1.180792	-2.009318	1.781921
O	0.256186	0.172673	1.677864
H	0.438315	0.392000	2.598749
H	-2.635928	0.849605	0.758523
H	2.272542	-1.024446	-1.663892
O	-1.973898	1.577153	0.753682
H	-1.622304	1.866217	-0.620022
O	2.019842	1.556543	0.131379
H	1.401520	1.066198	0.717881
H	-1.172451	1.164059	1.135510
H	2.824956	1.688579	0.645042
O	2.090323	-0.149818	-2.065526
H	2.139618	0.472555	-1.313951
O	0.780334	3.512896	-1.266493
H	1.246631	3.529533	-2.113475
H	1.299461	2.886848	-0.709280
O	-3.617060	-0.606004	0.846004
H	-3.494010	-0.999479	-0.025726
H	-3.041784	-1.127380	1.419472
O	-0.498573	-0.058844	-2.639423
H	-0.883255	-0.749310	-2.086435
H	0.479251	-0.110479	-2.447770
O	-1.315181	2.092627	-1.596073
H	-0.494715	2.698540	-1.504825
H	-0.991801	1.213756	-2.034725
O	2.623129	-2.595951	-0.829208
H	2.011133	-3.214663	-1.241491
H	2.246200	-2.444878	0.045449

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	O5	1.454176
B1	F3	1.406858
B1	F2	1.399225
B1	F4	1.411516
O5	H6	0.964004
H7	O9	0.983684
H8	O15	0.979534
O9	H13	0.979161
H10	O26	1.047980
O11	H14	0.964102
O11	H12	0.983232
O15	H16	0.977058
O17	H19	0.985858
O17	H18	0.967000
O20	H22	0.965215
O20	H21	0.964301
O23	H24	0.964634
O23	H25	0.997766
O26	H28	1.034120
O26	H27	1.024022
O29	H30	0.962975
O29	H31	0.964325

Solvation input


CPCM Dielectric	-0.08373923Eh
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	-1010.60819375	Eh
Nuclear Repulsion	1085.51630038	Eh
Electronic Energy	-2096.12449413	Eh
One Electron Energy	-3562.90258605	Eh
Two Electron Energy	1466.77809193	Eh
Potential Energy	-2014.92072164	Eh
Kinetic Energy	1004.31252789	Eh
Virial Ratio	2.00626863

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.68800	-0.87952	0.80848
y	14.40407	-13.36586	1.03821
z	-13.44808	13.21379	-0.23429
μ [Debye]			3.39728

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60819375	Eh
Dispersion correction	-0.01327693	Eh
Final Single Point Energy	-1010.51537335	Eh
CPCM Dielectric	-0.08373923	Eh
Nuclear Repulsion	1085.51630038	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/water CONF307_orca
B	0.030958	-1.251396	1.476903
F	-0.297246	-1.456432	0.132751
F	-1.019995	-1.723472	2.284525
F	1.184285	-2.007941	1.780367
O	0.253548	0.171993	1.676901
H	0.435524	0.391148	2.597719
H	-2.637522	0.851106	0.760735
H	2.273638	-1.023903	-1.665082
O	-1.974762	1.578125	0.754173
H	-1.621475	1.865935	-0.619425
O	2.018255	1.557700	0.131993
H	1.400455	1.067048	0.718486
H	-1.174046	1.165142	1.137607
H	2.823339	1.689903	0.644754
O	2.088487	-0.149541	-2.064677
H	2.135771	0.471301	-1.311938
O	0.782862	3.510732	-1.269522
H	1.249812	3.523588	-2.114780
H	1.299561	2.885821	-0.709747
O	-3.617924	-0.604998	0.846305
H	-3.492091	-0.997722	-0.024978
H	-3.043959	-1.126485	1.420404
O	-0.499047	-0.057975	-2.638904
H	-0.884000	-0.748629	-2.086854
H	0.478719	-0.110006	-2.447372
O	-1.314615	2.093245	-1.595387
H	-0.494206	2.699154	-1.504776
H	-0.991244	1.214605	-2.034748
O	2.624787	-2.596258	-0.828692
H	2.008704	-3.211366	-1.240208
H	2.250723	-2.444594	0.047375

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	O5	1.454504
B1	F3	1.406987
B1	F2	1.398750
B1	F4	1.412308
O5	H6	0.963872
H7	O9	0.983794
H8	O15	0.979013
O9	H13	0.979144
H10	O26	1.048015
O11	H14	0.963619
O11	H12	0.983052
O15	H16	0.976881
O17	H19	0.985312
O17	H18	0.965748
O20	H22	0.964870
O20	H21	0.963950
O23	H24	0.964340
O23	H25	0.997706
O26	H28	1.034222
O26	H27	1.023917
O29	H30	0.962944
O29	H31	0.964582

Solvation input


CPCM Dielectric	-0.08368295Eh
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	-1010.60818319	Eh
Nuclear Repulsion	1085.57208747	Eh
Electronic Energy	-2096.18027066	Eh
One Electron Energy	-3562.99346758	Eh
Two Electron Energy	1466.81319691	Eh
Potential Energy	-2014.91651852	Eh
Kinetic Energy	1004.30833534	Eh
Virial Ratio	2.00627282

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.66806	-0.86521	0.80285
y	14.41910	-13.37662	1.04249
z	-13.42569	13.19777	-0.22792
μ [Debye]			3.39432

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60818319	Eh
Dispersion correction	-0.01328011	Eh
Final Single Point Energy	-1010.51539715	Eh
CPCM Dielectric	-0.08368295	Eh
Nuclear Repulsion	1085.57208747	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/water CONF307_orca
B	0.031256	-1.256781	1.470908
F	-0.290674	-1.460120	0.125946
F	-1.019517	-1.736894	2.274381
F	1.187899	-2.009175	1.780592
O	0.247451	0.167910	1.674253
H	0.426268	0.386572	2.595558
H	-2.640345	0.854726	0.764603
H	2.270729	-1.021729	-1.666147
O	-1.976165	1.581052	0.756173
H	-1.620545	1.867997	-0.617264
O	2.014767	1.558570	0.134126
H	1.396564	1.069487	0.721088
H	-1.176102	1.166538	1.139374
H	2.819188	1.691880	0.645755
O	2.083729	-0.147545	-2.063360
H	2.131139	0.471381	-1.309434
O	0.789493	3.503975	-1.277464
H	1.256469	3.515628	-2.120839
H	1.304378	2.879383	-0.716598
O	-3.619811	-0.601228	0.851407
H	-3.490921	-0.992299	-0.019510
H	-3.046699	-1.122994	1.424973
O	-0.501774	-0.055670	-2.637536
H	-0.885853	-0.747312	-2.087120
H	0.476260	-0.106455	-2.447144
O	-1.313968	2.094898	-1.593509
H	-0.492468	2.699664	-1.505591
H	-0.991715	1.215644	-2.033354
O	2.631476	-2.592500	-0.827521
H	2.013210	-3.206694	-1.234937
H	2.263614	-2.442052	0.051846

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	O5	1.455278
B1	F3	1.407196
B1	F2	1.397823
B1	F4	1.414151
O5	H6	0.963635
H7	O9	0.984254
H8	O15	0.978236
O9	H13	0.979166
H10	O26	1.048107
O11	H14	0.962616
O11	H12	0.982803
O15	H16	0.976587
O17	H19	0.984780
O17	H18	0.964097
O20	H22	0.964197
O20	H21	0.963351
O23	H24	0.963765
O23	H25	0.997687
O26	H28	1.034601
O26	H27	1.023882
O29	H30	0.962016
O29	H31	0.965010

Solvation input


CPCM Dielectric	-0.08361135Eh
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	-1010.60813952	Eh
Nuclear Repulsion	1085.67369654	Eh
Electronic Energy	-2096.28183606	Eh
One Electron Energy	-3563.18922207	Eh
Two Electron Energy	1466.90738602	Eh
Potential Energy	-2014.92963445	Eh
Kinetic Energy	1004.32149494	Eh
Virial Ratio	2.00625959

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.64780	-0.84547	0.80233
y	14.47330	-13.42234	1.05096
z	-13.37137	13.15348	-0.21789
μ [Debye]			3.40612

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60813952	Eh
Dispersion correction	-0.01328624	Eh
Final Single Point Energy	-1010.51539899	Eh
CPCM Dielectric	-0.08361135	Eh
Nuclear Repulsion	1085.67369654	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/water CONF307_orca
B	0.031256	-1.256781	1.470908
F	-0.290674	-1.460120	0.125946
F	-1.019517	-1.736894	2.274381
F	1.187899	-2.009175	1.780592
O	0.247451	0.167910	1.674253
H	0.426268	0.386572	2.595558
H	-2.640345	0.854726	0.764603
H	2.270729	-1.021729	-1.666147
O	-1.976165	1.581052	0.756173
H	-1.620545	1.867997	-0.617264
O	2.014767	1.558570	0.134126
H	1.396564	1.069487	0.721088
H	-1.176102	1.166538	1.139374
H	2.819188	1.691880	0.645755
O	2.083729	-0.147545	-2.063360
H	2.131139	0.471381	-1.309434
O	0.789493	3.503975	-1.277464
H	1.256469	3.515628	-2.120839
H	1.304378	2.879383	-0.716598
O	-3.619811	-0.601228	0.851407
H	-3.490921	-0.992299	-0.019510
H	-3.046699	-1.122994	1.424973
O	-0.501774	-0.055670	-2.637536
H	-0.885853	-0.747312	-2.087120
H	0.476260	-0.106455	-2.447144
O	-1.313968	2.094898	-1.593509
H	-0.492468	2.699664	-1.505591
H	-0.991715	1.215644	-2.033354
O	2.631476	-2.592500	-0.827521
H	2.013210	-3.206694	-1.234937
H	2.263614	-2.442052	0.051846

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	O5	1.455278
B1	F3	1.407196
B1	F2	1.397823
B1	F4	1.414151
O5	H6	0.963635
H7	O9	0.984254
H8	O15	0.978236
O9	H13	0.979166
H10	O26	1.048107
O11	H14	0.962616
O11	H12	0.982803
O15	H16	0.976587
O17	H19	0.984780
O17	H18	0.964097
O20	H22	0.964197
O20	H21	0.963351
O23	H24	0.963765
O23	H25	0.997687
O26	H28	1.034601
O26	H27	1.023882
O29	H30	0.962016
O29	H31	0.965010

Solvation input


CPCM Dielectric	-0.08361233Eh
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	-1010.60808419	Eh
Nuclear Repulsion	1085.67369654	Eh
Electronic Energy	-2096.28178073	Eh
One Electron Energy	-3563.18648100	Eh
Two Electron Energy	1466.90470027	Eh
Potential Energy	-2014.92607790	Eh
Kinetic Energy	1004.31799370	Eh
Virial Ratio	2.00626305

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.64780	-0.84522	0.80258
y	14.47330	-13.42243	1.05087
z	-13.37137	13.15326	-0.21811
μ [Debye]			3.40642

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60808419	Eh
Dispersion correction	-0.01328624	Eh
Final Single Point Energy	-1010.51534367	Eh
CPCM Dielectric	-0.08361233	Eh
Nuclear Repulsion	1085.67369654	Eh

Report data

This HTML file

Title:	/9H2O/7H2O-OH-H3O-BF3/water CONF307_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497620
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18BF3O9
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