/9H2O/7H2O-OH-H3O-BF3/water CONF39

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/water CONF39_orca
B	0.779007	-1.522203	1.225367
F	0.829459	-2.901197	0.966639
F	-0.540203	-1.068191	1.056424
F	1.160987	-1.311535	2.570115
O	1.634781	-0.770523	0.307548
H	2.556002	-1.051272	0.354044
H	-1.993011	0.861148	1.122036
H	-1.171741	-2.586638	-1.048151
O	-2.404764	1.452060	0.480141
H	-1.212255	2.272874	-0.094443
O	0.964671	-0.725286	-2.352910
H	1.710914	-1.036299	-2.877032
H	-2.606895	0.875174	-0.292939
H	1.269698	-0.727303	-1.420106
O	-1.286576	-2.281351	-1.955612
H	-0.441403	-1.834768	-2.166601
O	1.611207	1.955620	0.649646
H	1.410987	1.994281	1.613893
H	1.677384	0.991016	0.469743
O	1.053403	1.731757	3.319308
H	1.036540	0.766800	3.294850
H	1.865265	1.943163	3.796394
O	-0.542738	1.514906	-2.798344
H	-1.394962	1.063485	-2.641470
H	0.107117	0.782122	-2.731553
O	-0.419855	2.707021	-0.570042
H	0.447030	2.399038	-0.056091
H	-0.409821	2.266486	-1.506628
O	-2.708279	0.007025	-1.794309
H	-3.572645	-0.132058	-2.192895
H	-2.252375	-0.868788	-1.817214

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	1.403962
B1	F4	1.413732
B1	O5	1.462793
B1	F3	1.405341
O5	H6	0.964173
H7	O9	0.964752
H8	O15	0.964299
O9	H13	0.985549
H10	O26	1.021066
O11	H14	0.981412
O11	H12	0.963489
O15	H16	0.978913
O17	H18	0.985573
O17	H19	0.983466
O20	H22	0.965103
O20	H21	0.965414
O23	H25	0.981705
O23	H24	0.977075
O26	H28	1.035068
O26	H27	1.053797
O29	H31	0.987634
O29	H30	0.961948

Solvation input


CPCM Dielectric	-0.07838768Eh
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	-1010.61014280	Eh
Nuclear Repulsion	1085.80344960	Eh
Electronic Energy	-2096.41359240	Eh
One Electron Energy	-3563.96715717	Eh
Two Electron Energy	1467.55356477	Eh
Potential Energy	-2014.86260286	Eh
Kinetic Energy	1004.25246005	Eh
Virial Ratio	2.00633076

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.71914	5.81612	1.09697
y	14.74261	-14.39555	0.34706
z	-13.92574	12.70402	-1.22173
μ [Debye]			4.26570

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.6101428	Eh
Dispersion correction	-0.01337175	Eh
Final Single Point Energy	-1010.5153337	Eh
CPCM Dielectric	-0.07838768	Eh
Nuclear Repulsion	1085.8034496	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/water CONF39_orca
B	0.780874	-1.521366	1.226159
F	0.834670	-2.899170	0.968713
F	-0.536820	-1.069954	1.051382
F	1.156236	-1.309260	2.571975
O	1.637223	-0.770801	0.310446
H	2.558206	-1.050951	0.359880
H	-1.989154	0.852000	1.114981
H	-1.172818	-2.584783	-1.051922
O	-2.402780	1.450029	0.482079
H	-1.215392	2.271686	-0.094365
O	0.967656	-0.729034	-2.351999
H	1.716180	-1.037113	-2.873236
H	-2.610301	0.880256	-0.294543
H	1.268301	-0.729702	-1.417527
O	-1.290295	-2.280203	-1.957476
H	-0.445167	-1.835215	-2.171985
O	1.611233	1.957392	0.648482
H	1.418749	1.996667	1.613468
H	1.675572	0.993130	0.470244
O	1.055099	1.732287	3.315285
H	1.033885	0.767803	3.296276
H	1.868114	1.940806	3.787636
O	-0.542176	1.513162	-2.796109
H	-1.395742	1.062525	-2.641903
H	0.107534	0.780562	-2.727082
O	-0.422455	2.705840	-0.567751
H	0.443668	2.400328	-0.051049
H	-0.410612	2.265659	-1.503953
O	-2.710765	0.010115	-1.796131
H	-3.576643	-0.129916	-2.191764
H	-2.255191	-0.866196	-1.818398

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	1.402682
B1	F4	1.413190
B1	O5	1.461236
B1	F3	1.403794
O5	H6	0.963918
H7	O9	0.963997
H8	O15	0.962600
O9	H13	0.985316
H10	O26	1.020457
O11	H14	0.981644
O11	H12	0.962751
O15	H16	0.978913
O17	H18	0.984779
O17	H19	0.982705
O20	H22	0.963114
O20	H21	0.964905
O23	H25	0.981626
O23	H24	0.977460
O26	H28	1.034589
O26	H27	1.053797
O29	H31	0.987909
O29	H30	0.962226

Solvation input


CPCM Dielectric	-0.07825230Eh
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	-1010.61035324	Eh
Nuclear Repulsion	1086.02430345	Eh
Electronic Energy	-2096.63465669	Eh
One Electron Energy	-3564.40520282	Eh
Two Electron Energy	1467.77054613	Eh
Potential Energy	-2014.89388908	Eh
Kinetic Energy	1004.28353584	Eh
Virial Ratio	2.00629983

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.73624	5.82360	1.08737
y	14.73772	-14.38798	0.34973
z	-13.92683	12.70767	-1.21916
μ [Debye]			4.24643

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.61035324	Eh
Dispersion correction	-0.01337284	Eh
Final Single Point Energy	-1010.51548938	Eh
CPCM Dielectric	-0.0782523	Eh
Nuclear Repulsion	1086.02430345	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/water CONF39_orca
B	0.783159	-1.519522	1.227883
F	0.841397	-2.896060	0.972180
F	-0.533201	-1.071113	1.048513
F	1.151713	-1.306241	2.574942
O	1.640855	-0.769141	0.316186
H	2.561450	-1.049475	0.368455
H	-1.987437	0.844415	1.110043
H	-1.181155	-2.581471	-1.059549
O	-2.402121	1.445261	0.481142
H	-1.214270	2.264345	-0.088215
O	0.973737	-0.733439	-2.348096
H	1.723313	-1.039710	-2.867983
H	-2.609940	0.876421	-0.295481
H	1.270701	-0.735636	-1.412516
O	-1.296055	-2.276796	-1.964255
H	-0.449419	-1.834715	-2.177089
O	1.612495	1.963291	0.649869
H	1.414946	1.999907	1.613224
H	1.679212	0.999839	0.472019
O	1.058698	1.733557	3.312403
H	1.034786	0.769571	3.291626
H	1.876063	1.937232	3.776794
O	-0.542065	1.509819	-2.792387
H	-1.396598	1.060047	-2.639522
H	0.108157	0.778183	-2.721292
O	-0.424907	2.703029	-0.563234
H	0.445520	2.397926	-0.053657
H	-0.417284	2.268199	-1.501146
O	-2.717194	0.015129	-1.801694
H	-3.584856	-0.124323	-2.194081
H	-2.262853	-0.861932	-1.825271

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	1.401297
B1	F4	1.412759
B1	O5	1.459420
B1	F3	1.402158
O5	H6	0.963750
H7	O9	0.963585
H8	O15	0.961521
O9	H13	0.984841
H10	O26	1.020383
O11	H14	0.981582
O11	H12	0.962262
O15	H16	0.978533
O17	H18	0.984083
O17	H19	0.981999
O20	H22	0.961888
O20	H21	0.964506
O23	H25	0.981394
O23	H24	0.977696
O26	H28	1.033835
O26	H27	1.053755
O29	H31	0.988037
O29	H30	0.962420

Solvation input


CPCM Dielectric	-0.07828485Eh
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	-1010.61043585	Eh
Nuclear Repulsion	1086.07736400	Eh
Electronic Energy	-2096.68779985	Eh
One Electron Energy	-3564.48410750	Eh
Two Electron Energy	1467.79630765	Eh
Potential Energy	-2014.91476752	Eh
Kinetic Energy	1004.30433167	Eh
Virial Ratio	2.00627908

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.75973	5.83118	1.07145
y	14.71557	-14.37620	0.33936
z	-13.94675	12.72070	-1.22605
μ [Debye]			4.22764

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.61043585	Eh
Dispersion correction	-0.01337101	Eh
Final Single Point Energy	-1010.51553456	Eh
CPCM Dielectric	-0.07828485	Eh
Nuclear Repulsion	1086.077364	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/water CONF39_orca
B	0.784178	-1.518296	1.229523
F	0.845258	-2.894722	0.975727
F	-0.532138	-1.072018	1.047537
F	1.149231	-1.303156	2.577387
O	1.642987	-0.767906	0.319827
H	2.563526	-1.048134	0.373729
H	-1.984447	0.835308	1.105999
H	-1.187182	-2.579074	-1.064578
O	-2.401233	1.440228	0.482074
H	-1.217932	2.262662	-0.087897
O	0.977714	-0.736210	-2.344920
H	1.728192	-1.041731	-2.864006
H	-2.612284	0.874925	-0.296354
H	1.273400	-0.737595	-1.409100
O	-1.300324	-2.273866	-1.969476
H	-0.452633	-1.833673	-2.180820
O	1.613483	1.967366	0.648766
H	1.419354	2.002677	1.613089
H	1.680663	1.004204	0.470631
O	1.061876	1.734237	3.309207
H	1.035296	0.770236	3.288168
H	1.881264	1.935240	3.771570
O	-0.542446	1.507304	-2.790569
H	-1.397588	1.058574	-2.637877
H	0.107367	0.775497	-2.720786
O	-0.427184	2.701452	-0.561494
H	0.442118	2.402116	-0.046431
H	-0.413660	2.261559	-1.496311
O	-2.721921	0.018469	-1.805525
H	-3.589968	-0.120310	-2.197319
H	-2.268178	-0.858757	-1.829953

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	1.400961
B1	F4	1.412900
B1	O5	1.458830
B1	F3	1.401774
O5	H6	0.963756
H7	O9	0.963806
H8	O15	0.961662
O9	H13	0.984916
H10	O26	1.020839
O11	H14	0.981423
O11	H12	0.962294
O15	H16	0.978272
O17	H18	0.984303
O17	H19	0.981797
O20	H22	0.962070
O20	H21	0.964597
O23	H25	0.981157
O23	H24	0.977723
O26	H28	1.033234
O26	H27	1.053840
O29	H31	0.987930
O29	H30	0.962428

Solvation input


CPCM Dielectric	-0.07830139Eh
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	-1010.61046209	Eh
Nuclear Repulsion	1086.00137770	Eh
Electronic Energy	-2096.61183979	Eh
One Electron Energy	-3564.32601928	Eh
Two Electron Energy	1467.71417949	Eh
Potential Energy	-2014.91416504	Eh
Kinetic Energy	1004.30370295	Eh
Virial Ratio	2.00627973

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.76833	5.83403	1.06570
y	14.70186	-14.36862	0.33324
z	-13.96143	12.73727	-1.22416
μ [Debye]			4.21152

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.61046209	Eh
Dispersion correction	-0.01336827	Eh
Final Single Point Energy	-1010.51553342	Eh
CPCM Dielectric	-0.07830139	Eh
Nuclear Repulsion	1086.0013777	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/water CONF39_orca
B	0.784467	-1.516893	1.231482
F	0.847456	-2.893975	0.979571
F	-0.532714	-1.072592	1.046601
F	1.146934	-1.299274	2.580288
O	1.644469	-0.766452	0.322509
H	2.565094	-1.046463	0.377596
H	-1.982538	0.822753	1.102407
H	-1.192435	-2.576987	-1.068258
O	-2.400315	1.434041	0.484633
H	-1.219820	2.259097	-0.085844
O	0.980587	-0.738774	-2.342100
H	1.732510	-1.043285	-2.860190
H	-2.616579	0.875888	-0.298148
H	1.275847	-0.738384	-1.406263
O	-1.304338	-2.270893	-1.973730
H	-0.455560	-1.832377	-2.183856
O	1.614784	1.970756	0.647813
H	1.422505	2.006178	1.613288
H	1.684014	1.007579	0.470184
O	1.065694	1.734902	3.307324
H	1.035421	0.770646	3.285800
H	1.887939	1.933219	3.767524
O	-0.542105	1.504792	-2.789262
H	-1.397607	1.056134	-2.638571
H	0.107882	0.773636	-2.717280
O	-0.429464	2.700412	-0.559239
H	0.441324	2.402142	-0.045740
H	-0.415514	2.262159	-1.494605
O	-2.725445	0.021242	-1.809102
H	-3.593520	-0.116624	-2.200983
H	-2.272242	-0.855988	-1.834028

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	1.401350
B1	F4	1.413513
B1	O5	1.459108
B1	F3	1.402337
O5	H6	0.963842
H7	O9	0.964290
H8	O15	0.962338
O9	H13	0.985419
H10	O26	1.021530
O11	H14	0.981310
O11	H12	0.962566
O15	H16	0.978199
O17	H18	0.985073
O17	H19	0.981863
O20	H22	0.962913
O20	H21	0.964971
O23	H25	0.980945
O23	H24	0.977694
O26	H28	1.033039
O26	H27	1.054001
O29	H31	0.987698
O29	H30	0.962357

Solvation input


CPCM Dielectric	-0.07825818Eh
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	-1010.61055220	Eh
Nuclear Repulsion	1085.83333294	Eh
Electronic Energy	-2096.44388513	Eh
One Electron Energy	-3563.99526422	Eh
Two Electron Energy	1467.55137908	Eh
Potential Energy	-2014.90089025	Eh
Kinetic Energy	1004.29033805	Eh
Virial Ratio	2.00629321

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.76872	5.83160	1.06288
y	14.68874	-14.36003	0.32871
z	-13.98455	12.75416	-1.23040
μ [Debye]			4.21635

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.6105522	Eh
Dispersion correction	-0.01336515	Eh
Final Single Point Energy	-1010.5155957	Eh
CPCM Dielectric	-0.07825818	Eh
Nuclear Repulsion	1085.83333294	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/water CONF39_orca
B	0.784518	-1.513628	1.235122
F	0.852270	-2.891875	0.987393
F	-0.534580	-1.074417	1.043097
F	1.140386	-1.290454	2.585791
O	1.646528	-0.762862	0.327557
H	2.567410	-1.041775	0.385531
H	-1.979317	0.805813	1.098035
H	-1.204514	-2.572381	-1.075414
O	-2.400694	1.421055	0.486607
H	-1.222757	2.249574	-0.081237
O	0.985537	-0.742262	-2.337343
H	1.739947	-1.045640	-2.852839
H	-2.619759	0.869057	-0.299847
H	1.278762	-0.741744	-1.400873
O	-1.311151	-2.264699	-1.981562
H	-0.459366	-1.829732	-2.186691
O	1.617018	1.977502	0.646505
H	1.427458	2.011295	1.613515
H	1.687561	1.014676	0.467550
O	1.075673	1.736725	3.304773
H	1.037911	0.772369	3.281281
H	1.902519	1.928678	3.760720
O	-0.540482	1.501143	-2.787549
H	-1.397465	1.054702	-2.638956
H	0.107904	0.769082	-2.714551
O	-0.434550	2.696675	-0.554777
H	0.439047	2.403981	-0.041949
H	-0.416900	2.258441	-1.489492
O	-2.731858	0.026779	-1.817446
H	-3.600499	-0.108551	-2.208850
H	-2.279944	-0.850893	-1.844268

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	1.401972
B1	F4	1.414481
B1	O5	1.459584
B1	F3	1.403495
O5	H6	0.963938
H7	O9	0.964326
H8	O15	0.962883
O9	H13	0.985495
H10	O26	1.022453
O11	H14	0.981304
O11	H12	0.962761
O15	H16	0.978168
O17	H18	0.985994
O17	H19	0.981853
O20	H22	0.963539
O20	H21	0.965381
O23	H25	0.980636
O23	H24	0.977655
O26	H28	1.032498
O26	H27	1.054435
O29	H31	0.987549
O29	H30	0.962314

Solvation input


CPCM Dielectric	-0.07826349Eh
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	-1010.61064131	Eh
Nuclear Repulsion	1085.61450074	Eh
Electronic Energy	-2096.22514206	Eh
One Electron Energy	-3563.55069267	Eh
Two Electron Energy	1467.32555061	Eh
Potential Energy	-2014.88829552	Eh
Kinetic Energy	1004.27765421	Eh
Virial Ratio	2.00630601

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.76231	5.82415	1.06184
y	14.65474	-14.34225	0.31249
z	-14.01773	12.78538	-1.23234
μ [Debye]			4.21036

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.61064131	Eh
Dispersion correction	-0.01336288	Eh
Final Single Point Energy	-1010.51562843	Eh
CPCM Dielectric	-0.07826349	Eh
Nuclear Repulsion	1085.61450074	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/water CONF39_orca
B	0.783669	-1.513306	1.234980
F	0.849446	-2.891291	0.986339
F	-0.535220	-1.072492	1.045551
F	1.142259	-1.291385	2.584656
O	1.644746	-0.762715	0.326411
H	2.565513	-1.042118	0.383092
H	-1.980912	0.806769	1.099095
H	-1.203024	-2.572082	-1.073905
O	-2.400934	1.420477	0.485723
H	-1.222271	2.249197	-0.081686
O	0.983382	-0.741281	-2.337955
H	1.737153	-1.045620	-2.853579
H	-2.618998	0.867148	-0.299752
H	1.277484	-0.739996	-1.401657
O	-1.310198	-2.265273	-1.979836
H	-0.459085	-1.829155	-2.185544
O	1.616391	1.976282	0.647165
H	1.426040	2.010710	1.613541
H	1.686628	1.013382	0.468670
O	1.076897	1.736528	3.305925
H	1.042465	0.772423	3.282116
H	1.901008	1.930926	3.764329
O	-0.539563	1.502294	-2.788591
H	-1.396259	1.055290	-2.640116
H	0.109137	0.770279	-2.715303
O	-0.434262	2.695782	-0.555079
H	0.439276	2.401777	-0.043120
H	-0.417541	2.258860	-1.490467
O	-2.730363	0.026087	-1.817335
H	-3.598224	-0.109261	-2.210484
H	-2.278030	-0.851610	-1.843348

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	1.401782
B1	F4	1.414023
B1	O5	1.459568
B1	F3	1.403449
O5	H6	0.963893
H7	O9	0.963992
H8	O15	0.962460
O9	H13	0.985239
H10	O26	1.022006
O11	H14	0.981403
O11	H12	0.962632
O15	H16	0.978217
O17	H18	0.985546
O17	H19	0.981820
O20	H22	0.962852
O20	H21	0.965013
O23	H25	0.980831
O23	H24	0.977643
O26	H28	1.032536
O26	H27	1.054329
O29	H31	0.987742
O29	H30	0.962324

Solvation input


CPCM Dielectric	-0.07824375Eh
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	-1010.61066390	Eh
Nuclear Repulsion	1085.77573620	Eh
Electronic Energy	-2096.38640011	Eh
One Electron Energy	-3563.87244424	Eh
Two Electron Energy	1467.48604413	Eh
Potential Energy	-2014.89794929	Eh
Kinetic Energy	1004.28728538	Eh
Virial Ratio	2.00629638

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.75588	5.82132	1.06544
y	14.65277	-14.33942	0.31335
z	-14.01757	12.78466	-1.23291
μ [Debye]			4.21772

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.6106639	Eh
Dispersion correction	-0.01336665	Eh
Final Single Point Energy	-1010.5156283	Eh
CPCM Dielectric	-0.07824375	Eh
Nuclear Repulsion	1085.7757362	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/water CONF39_orca
B	0.782274	-1.509956	1.237215
F	0.849297	-2.887668	0.991106
F	-0.536884	-1.070657	1.046949
F	1.140067	-1.285528	2.585938
O	1.642673	-0.759986	0.328340
H	2.563399	-1.039154	0.385579
H	-1.979589	0.788701	1.093202
H	-1.211139	-2.568218	-1.077138
O	-2.400576	1.408762	0.487087
H	-1.224249	2.240630	-0.079123
O	0.982765	-0.742837	-2.335176
H	1.737301	-1.047512	-2.849055
H	-2.623476	0.863164	-0.302435
H	1.276369	-0.738844	-1.398559
O	-1.313791	-2.261464	-1.982831
H	-0.461011	-1.826992	-2.184989
O	1.615873	1.979119	0.647998
H	1.427046	2.013891	1.614006
H	1.687488	1.016354	0.470690
O	1.088349	1.739654	3.307397
H	1.051209	0.776202	3.280235
H	1.913538	1.929712	3.763628
O	-0.536242	1.501883	-2.788795
H	-1.393660	1.054971	-2.643845
H	0.112360	0.769723	-2.713127
O	-0.438187	2.690367	-0.551666
H	0.437171	2.398182	-0.041837
H	-0.420562	2.257098	-1.488209
O	-2.732308	0.029648	-1.823436
H	-3.598866	-0.104048	-2.220168
H	-2.280137	-0.848561	-1.849129

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	1.401125
B1	F4	1.413307
B1	O5	1.459039
B1	F3	1.403340
O5	H6	0.963819
H7	O9	0.963889
H8	O15	0.961725
O9	H13	0.985244
H10	O26	1.021496
O11	H14	0.981565
O11	H12	0.962405
O15	H16	0.978196
O17	H18	0.984904
O17	H19	0.981572
O20	H22	0.961876
O20	H21	0.964550
O23	H25	0.981055
O23	H24	0.977705
O26	H28	1.032059
O26	H27	1.054300
O29	H31	0.988114
O29	H30	0.962390

Solvation input


CPCM Dielectric	-0.07820183Eh
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	-1010.61082490	Eh
Nuclear Repulsion	1086.05202532	Eh
Electronic Energy	-2096.66285022	Eh
One Electron Energy	-3564.40984346	Eh
Two Electron Energy	1467.74699324	Eh
Potential Energy	-2014.91143201	Eh
Kinetic Energy	1004.30060711	Eh
Virial Ratio	2.00628320

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.74555	5.81442	1.06887
y	14.61761	-14.31850	0.29911
z	-14.04886	12.80206	-1.24680
μ [Debye]			4.24295

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.6108249	Eh
Dispersion correction	-0.01337391	Eh
Final Single Point Energy	-1010.51565132	Eh
CPCM Dielectric	-0.07820183	Eh
Nuclear Repulsion	1086.05202532	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/water CONF39_orca
B	0.781855	-1.509428	1.237363
F	0.848954	-2.887139	0.991216
F	-0.537246	-1.070212	1.046176
F	1.139068	-1.284905	2.586321
O	1.642516	-0.759666	0.328467
H	2.563246	-1.038828	0.385999
H	-1.980197	0.788140	1.093362
H	-1.211699	-2.568092	-1.076912
O	-2.401894	1.407157	0.486657
H	-1.224705	2.238858	-0.078832
O	0.982369	-0.742536	-2.334798
H	1.736781	-1.047368	-2.848954
H	-2.622363	0.860704	-0.302860
H	1.275527	-0.740086	-1.398056
O	-1.313989	-2.261085	-1.982889
H	-0.461056	-1.826718	-2.184926
O	1.615857	1.979241	0.647741
H	1.429229	2.014605	1.614424
H	1.687060	1.016303	0.470702
O	1.089767	1.740382	3.308473
H	1.051566	0.776721	3.281774
H	1.916713	1.930007	3.762825
O	-0.535770	1.502329	-2.788952
H	-1.393474	1.055826	-2.644598
H	0.112267	0.769693	-2.713457
O	-0.439001	2.689755	-0.551134
H	0.436474	2.398921	-0.040576
H	-0.420187	2.256578	-1.487798
O	-2.731991	0.029790	-1.825015
H	-3.598908	-0.103738	-2.220965
H	-2.280292	-0.848577	-1.850924

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	1.401135
B1	F4	1.413400
B1	O5	1.459100
B1	F3	1.403385
O5	H6	0.963839
H7	O9	0.963899
H8	O15	0.962035
O9	H13	0.985167
H10	O26	1.021620
O11	H14	0.981546
O11	H12	0.962505
O15	H16	0.978258
O17	H18	0.985168
O17	H19	0.981663
O20	H22	0.962410
O20	H21	0.964787
O23	H25	0.981023
O23	H24	0.977680
O26	H28	1.032151
O26	H27	1.054377
O29	H31	0.988044
O29	H30	0.962368

Solvation input


CPCM Dielectric	-0.07820284Eh
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	-1010.61084246	Eh
Nuclear Repulsion	1086.04393446	Eh
Electronic Energy	-2096.65477691	Eh
One Electron Energy	-3564.39291204	Eh
Two Electron Energy	1467.73813513	Eh
Potential Energy	-2014.90496201	Eh
Kinetic Energy	1004.29411955	Eh
Virial Ratio	2.00628971

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.73839	5.81211	1.07371
y	14.61135	-14.31606	0.29529
z	-14.04771	12.80288	-1.24483
μ [Debye]			4.24538

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.61084246	Eh
Dispersion correction	-0.01337385	Eh
Final Single Point Energy	-1010.5156581	Eh
CPCM Dielectric	-0.07820284	Eh
Nuclear Repulsion	1086.04393446	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/water CONF39_orca
B	0.781855	-1.509428	1.237363
F	0.848954	-2.887139	0.991216
F	-0.537246	-1.070212	1.046176
F	1.139068	-1.284905	2.586321
O	1.642516	-0.759666	0.328467
H	2.563246	-1.038828	0.385999
H	-1.980197	0.788140	1.093362
H	-1.211699	-2.568092	-1.076912
O	-2.401894	1.407157	0.486657
H	-1.224705	2.238858	-0.078832
O	0.982369	-0.742536	-2.334798
H	1.736781	-1.047368	-2.848954
H	-2.622363	0.860704	-0.302860
H	1.275527	-0.740086	-1.398056
O	-1.313989	-2.261085	-1.982889
H	-0.461056	-1.826718	-2.184926
O	1.615857	1.979241	0.647741
H	1.429229	2.014605	1.614424
H	1.687060	1.016303	0.470702
O	1.089767	1.740382	3.308473
H	1.051566	0.776721	3.281774
H	1.916713	1.930007	3.762825
O	-0.535770	1.502329	-2.788952
H	-1.393474	1.055826	-2.644598
H	0.112267	0.769693	-2.713457
O	-0.439001	2.689755	-0.551134
H	0.436474	2.398921	-0.040576
H	-0.420187	2.256578	-1.487798
O	-2.731991	0.029790	-1.825015
H	-3.598908	-0.103738	-2.220965
H	-2.280292	-0.848577	-1.850924

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	1.401135
B1	F4	1.413400
B1	O5	1.459100
B1	F3	1.403385
O5	H6	0.963839
H7	O9	0.963899
H8	O15	0.962035
O9	H13	0.985167
H10	O26	1.021620
O11	H14	0.981546
O11	H12	0.962505
O15	H16	0.978258
O17	H18	0.985168
O17	H19	0.981663
O20	H22	0.962410
O20	H21	0.964787
O23	H25	0.981023
O23	H24	0.977680
O26	H28	1.032151
O26	H27	1.054377
O29	H31	0.988044
O29	H30	0.962368

Solvation input


CPCM Dielectric	-0.07820294Eh
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	-1010.61085976	Eh
Nuclear Repulsion	1086.04393446	Eh
Electronic Energy	-2096.65479422	Eh
One Electron Energy	-3564.39392081	Eh
Two Electron Energy	1467.73912659	Eh
Potential Energy	-2014.90613939	Eh
Kinetic Energy	1004.29527963	Eh
Virial Ratio	2.00628857

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.73839	5.81213	1.07373
y	14.61135	-14.31612	0.29524
z	-14.04771	12.80289	-1.24482
μ [Debye]			4.24537

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.61085976	Eh
Dispersion correction	-0.01337385	Eh
Final Single Point Energy	-1010.5156754	Eh
CPCM Dielectric	-0.07820294	Eh
Nuclear Repulsion	1086.04393446	Eh

Report data

This HTML file

Title:	/9H2O/7H2O-OH-H3O-BF3/water CONF39_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497626
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