/7H2O/7H2O-BF3/water CONF53

Title:	/7H2O/7H2O-BF3/water CONF53_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496445
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H14BF3O7
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 )

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF53_orca
O	0.147882	1.697140	1.580877
H	0.695467	0.864728	1.906016
H	0.492033	1.957929	0.639604
H	2.197454	-0.460943	1.847989
O	2.289153	0.097308	-1.472852
H	1.676164	-0.613629	-1.779460
O	-2.167046	0.800501	1.016621
H	-0.805089	1.369916	1.425154
H	2.898844	0.261709	-2.200513
H	-2.599946	0.472499	1.824166
O	1.364146	-0.328274	2.384723
H	0.785868	-1.059493	2.120772
O	3.511049	-0.651669	0.856907
H	3.654647	-1.601974	0.808604
H	3.124208	-0.410448	-0.013140
O	0.880948	2.277416	-0.766160
H	1.402894	1.497806	-1.073949
H	0.043402	2.223699	-1.244811
O	0.527976	-1.816684	-2.184702
H	-0.061639	-1.370737	-2.815152
H	0.000740	-1.876708	-1.366348
B	-2.111983	-0.215641	-0.030996
F	-1.126496	-1.202515	0.234408
F	-3.343364	-0.860127	-0.157745
F	-1.782659	0.426538	-1.235118

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H8	1.019548
O1	H3	1.035590
O1	H2	1.048081
H4	O11	1.000043
O5	H9	0.963453
O5	H6	0.987520
O7	H10	0.973199
O7	B22	1.460506
O11	H12	0.968895
O13	H15	0.982250
O13	H14	0.962306
O16	H17	0.987397
O16	H18	0.966165
O19	H20	0.971587
O19	H21	0.975338
B22	F24	1.395610
B22	F23	1.419699
B22	F25	1.403837

Solvation input


CPCM Dielectric	-0.07539836Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02442371	Eh
Nuclear Repulsion	799.84360549	Eh
Electronic Energy	-1657.86802920	Eh
One Electron Energy	-2782.94536499	Eh
Two Electron Energy	1125.07733578	Eh
Potential Energy	-1710.65720284	Eh
Kinetic Energy	852.63277914	Eh
Virial Ratio	2.00632352

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.31486	-18.69390	2.62096
y	2.83338	-3.56818	-0.73480
z	1.17268	-2.06273	-0.89004
μ [Debye]			7.27929

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02442371	Eh
Dispersion correction	-0.00980322	Eh
Final Single Point Energy	-857.94971542	Eh
CPCM Dielectric	-0.07539836	Eh
Nuclear Repulsion	799.84360549	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF53_orca
O	0.147980	1.701092	1.581260
H	0.690818	0.873078	1.923798
H	0.502198	1.951423	0.641887
H	2.191247	-0.459490	1.838236
O	2.293136	0.097457	-1.474894
H	1.671903	-0.611892	-1.771211
O	-2.168422	0.788255	1.022871
H	-0.804154	1.368002	1.416493
H	2.895212	0.251150	-2.210820
H	-2.589391	0.456791	1.825309
O	1.367888	-0.327244	2.384632
H	0.786060	-1.053338	2.127724
O	3.507028	-0.650875	0.857201
H	3.651740	-1.601068	0.805263
H	3.127919	-0.407170	-0.014819
O	0.887249	2.277153	-0.765999
H	1.413153	1.499855	-1.074575
H	0.056036	2.221202	-1.252271
O	0.524236	-1.815685	-2.173669
H	-0.054557	-1.377354	-2.808420
H	-0.003324	-1.844987	-1.363372
B	-2.122783	-0.218027	-0.033651
F	-1.131701	-1.201742	0.220775
F	-3.350659	-0.870681	-0.165543
F	-1.794162	0.432442	-1.231318

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H8	1.022084
O1	H3	1.034678
O1	H2	1.047670
H4	O11	0.996974
O5	H9	0.963174
O5	H6	0.988388
O7	H10	0.964878
O7	B22	1.459769
O11	H12	0.965266
O13	H15	0.981598
O13	H14	0.962552
O16	H17	0.987920
O16	H18	0.964627
O19	H20	0.964388
O19	H21	0.967347
B22	F24	1.396794
B22	F23	1.419391
B22	F25	1.401966

Solvation input


CPCM Dielectric	-0.07552604Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02494618	Eh
Nuclear Repulsion	799.78260526	Eh
Electronic Energy	-1657.80755144	Eh
One Electron Energy	-2782.75479140	Eh
Two Electron Energy	1124.94723996	Eh
Potential Energy	-1710.71825086	Eh
Kinetic Energy	852.69330468	Eh
Virial Ratio	2.00625271

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.39647	-18.76365	2.63282
y	2.85865	-3.56768	-0.70903
z	1.20047	-2.09324	-0.89277
μ [Debye]			7.29256

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02494618	Eh
Dispersion correction	-0.00980219	Eh
Final Single Point Energy	-857.9502403	Eh
CPCM Dielectric	-0.07552604	Eh
Nuclear Repulsion	799.78260526	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF53_orca
O	0.144649	1.700911	1.581361
H	0.685833	0.867399	1.906748
H	0.496420	1.967777	0.646615
H	2.189000	-0.457344	1.837181
O	2.299478	0.096267	-1.478758
H	1.670959	-0.611603	-1.764624
O	-2.170483	0.773816	1.028873
H	-0.807287	1.365833	1.410847
H	2.893019	0.240089	-2.223744
H	-2.576854	0.433360	1.831139
O	1.371319	-0.323160	2.388946
H	0.788126	-1.050147	2.143621
O	3.503007	-0.650674	0.856595
H	3.647710	-1.600850	0.802499
H	3.130186	-0.405720	-0.017414
O	0.900085	2.275353	-0.764217
H	1.424848	1.496296	-1.071236
H	0.075028	2.222575	-1.260144
O	0.518028	-1.811995	-2.155026
H	-0.047042	-1.384112	-2.805348
H	-0.017732	-1.808470	-1.352013
B	-2.128848	-0.219959	-0.038410
F	-1.129733	-1.200650	0.200579
F	-3.352806	-0.881483	-0.169561
F	-1.812265	0.444846	-1.229627

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H8	1.023491
O1	H3	1.033784
O1	H2	1.045705
H4	O11	0.995516
O5	H9	0.963317
O5	H6	0.988856
O7	B22	1.458909
O7	H10	0.961602
O11	H12	0.963747
O13	H15	0.981269
O13	H14	0.962652
O16	H17	0.988214
O16	H18	0.964079
O19	H20	0.961929
O19	H21	0.965340
B22	F25	1.400424
B22	F23	1.420247
B22	F24	1.397458

Solvation input


CPCM Dielectric	-0.07580167Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02526732	Eh
Nuclear Repulsion	799.81496740	Eh
Electronic Energy	-1657.84023472	Eh
One Electron Energy	-2782.76501070	Eh
Two Electron Energy	1124.92477598	Eh
Potential Energy	-1710.73540552	Eh
Kinetic Energy	852.71013820	Eh
Virial Ratio	2.00623322

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.44856	-18.81845	2.63011
y	2.87156	-3.55589	-0.68433
z	1.22900	-2.13908	-0.91008
μ [Debye]			7.28483

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02526732	Eh
Dispersion correction	-0.00980418	Eh
Final Single Point Energy	-857.95039197	Eh
CPCM Dielectric	-0.07580167	Eh
Nuclear Repulsion	799.8149674	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF53_orca
O	0.136527	1.703572	1.576191
H	0.679140	0.880306	1.919632
H	0.497121	1.957739	0.642826
H	2.183228	-0.452270	1.833854
O	2.307666	0.095392	-1.485825
H	1.670957	-0.611592	-1.757385
O	-2.174373	0.753413	1.037699
H	-0.811383	1.354878	1.403263
H	2.891341	0.225256	-2.241709
H	-2.557954	0.395217	1.842935
O	1.371210	-0.318489	2.392780
H	0.785767	-1.046773	2.158880
O	3.497125	-0.649957	0.854268
H	3.640916	-1.600258	0.799168
H	3.131885	-0.404395	-0.022594
O	0.917451	2.275340	-0.765092
H	1.442959	1.496250	-1.071990
H	0.099984	2.226464	-1.273604
O	0.508774	-1.806427	-2.123583
H	-0.033415	-1.397464	-2.806183
H	-0.045227	-1.752281	-1.331504
B	-2.134163	-0.220983	-0.045644
F	-1.120919	-1.196052	0.169416
F	-3.351238	-0.897069	-0.174265
F	-1.838744	0.468539	-1.226663

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H8	1.024707
O1	H3	1.032375
O1	H2	1.044101
H4	O11	0.994821
O5	H9	0.963796
O5	H6	0.989429
O7	B22	1.457634
O7	H10	0.961168
O11	H12	0.963250
O13	H15	0.981116
O13	H14	0.962696
O16	H17	0.988598
O16	H18	0.963963
O19	H21	0.968111
O19	H20	0.962893
B22	F25	1.399114
B22	F23	1.422559
B22	F24	1.398180

Solvation input


CPCM Dielectric	-0.07613704Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02584940	Eh
Nuclear Repulsion	799.98497393	Eh
Electronic Energy	-1658.01082334	Eh
One Electron Energy	-2783.07389818	Eh
Two Electron Energy	1125.06307484	Eh
Potential Energy	-1710.73530719	Eh
Kinetic Energy	852.70945779	Eh
Virial Ratio	2.00623470

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.50752	-18.87764	2.62988
y	2.85151	-3.52517	-0.67365
z	1.28780	-2.19880	-0.91100
μ [Debye]			7.27860

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.0258494	Eh
Dispersion correction	-0.00981106	Eh
Final Single Point Energy	-857.95057191	Eh
CPCM Dielectric	-0.07613704	Eh
Nuclear Repulsion	799.98497393	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF53_orca
O	0.122685	1.703225	1.564565
H	0.666564	0.887563	1.917163
H	0.490118	1.948813	0.632916
H	2.174443	-0.450066	1.833569
O	2.318981	0.092017	-1.495941
H	1.672547	-0.613150	-1.750914
O	-2.183014	0.727707	1.057429
H	-0.823676	1.347459	1.395760
H	2.891725	0.206968	-2.262810
H	-2.531029	0.335065	1.867709
O	1.368093	-0.311150	2.399859
H	0.780675	-1.044938	2.185194
O	3.489059	-0.649746	0.851384
H	3.629576	-1.600492	0.796158
H	3.132829	-0.402434	-0.028964
O	0.939313	2.274222	-0.769223
H	1.463946	1.493619	-1.074929
H	0.131932	2.236767	-1.295949
O	0.499098	-1.796677	-2.081664
H	-0.011535	-1.423229	-2.815128
H	-0.084860	-1.681251	-1.309580
B	-2.136940	-0.216543	-0.050435
F	-1.100408	-1.179871	0.134000
F	-3.340108	-0.917743	-0.182307
F	-1.865394	0.512220	-1.213011

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H8	1.025019
O1	H3	1.031160
O1	H2	1.041842
H4	O11	0.995079
O5	H9	0.964022
O5	H6	0.990025
O7	B22	1.456397
O7	H10	0.965316
O11	H12	0.964150
O13	H15	0.981364
O13	H14	0.962659
O16	H17	0.988958
O16	H18	0.964732
O19	H21	0.974907
O19	H20	0.968596
B22	F25	1.398719
B22	F23	1.427030
B22	F24	1.398816

Solvation input


CPCM Dielectric	-0.07641189Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02636459	Eh
Nuclear Repulsion	800.55704904	Eh
Electronic Energy	-1658.58341363	Eh
One Electron Energy	-2784.22729384	Eh
Two Electron Energy	1125.64388021	Eh
Potential Energy	-1710.70405512	Eh
Kinetic Energy	852.67769054	Eh
Virial Ratio	2.00627280

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.51679	-18.91771	2.59907
y	2.75563	-3.44234	-0.68671
z	1.31377	-2.24918	-0.93541
μ [Debye]			7.23486

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02636459	Eh
Dispersion correction	-0.00982612	Eh
Final Single Point Energy	-857.95052983	Eh
CPCM Dielectric	-0.07641189	Eh
Nuclear Repulsion	800.55704904	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF53_orca
O	0.123739	1.701995	1.563889
H	0.668539	0.885403	1.914941
H	0.488511	1.947429	0.630463
H	2.176087	-0.451117	1.836392
O	2.315880	0.091687	-1.493967
H	1.673481	-0.613557	-1.756188
O	-2.183245	0.737283	1.054835
H	-0.824171	1.350928	1.400127
H	2.894142	0.213608	-2.254520
H	-2.539871	0.350104	1.863778
O	1.366063	-0.312255	2.398588
H	0.780590	-1.046552	2.178438
O	3.490452	-0.651043	0.851875
H	3.630083	-1.601934	0.798249
H	3.130309	-0.404301	-0.027157
O	0.932565	2.274227	-0.770527
H	1.456236	1.493544	-1.076899
H	0.122116	2.237994	-1.292339
O	0.503513	-1.793920	-2.101333
H	-0.026009	-1.409095	-2.807641
H	-0.063648	-1.718741	-1.321431
B	-2.132468	-0.214970	-0.045358
F	-1.102333	-1.179899	0.153776
F	-3.337092	-0.910648	-0.181679
F	-1.848843	0.502185	-1.211457

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H8	1.024011
O1	H3	1.031785
O1	H2	1.042529
H4	O11	0.995734
O5	H9	0.963168
O5	H6	0.989346
O7	B22	1.455949
O7	H10	0.965131
O11	H12	0.964591
O13	H15	0.981469
O13	H14	0.962583
O16	H17	0.988717
O16	H18	0.964587
O19	H21	0.967249
O19	H20	0.962993
B22	F25	1.398049
B22	F23	1.425454
B22	F24	1.397738

Solvation input


CPCM Dielectric	-0.07606108Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02625642	Eh
Nuclear Repulsion	800.78887440	Eh
Electronic Energy	-1658.81513082	Eh
One Electron Energy	-2784.70568402	Eh
Two Electron Energy	1125.89055320	Eh
Potential Energy	-1710.73572420	Eh
Kinetic Energy	852.70946778	Eh
Virial Ratio	2.00623517

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.46703	-18.86737	2.59966
y	2.74638	-3.45483	-0.70845
z	1.28054	-2.21204	-0.93150
μ [Debye]			7.24650

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02625642	Eh
Dispersion correction	-0.00982552	Eh
Final Single Point Energy	-857.95063222	Eh
CPCM Dielectric	-0.07606108	Eh
Nuclear Repulsion	800.7888744	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF53_orca
O	0.119580	1.700740	1.560626
H	0.665181	0.884706	1.910705
H	0.483345	1.946735	0.626785
H	2.174068	-0.450101	1.838016
O	2.316398	0.089385	-1.496527
H	1.671691	-0.613666	-1.759663
O	-2.188202	0.735738	1.061853
H	-0.829863	1.351687	1.402055
H	2.895621	0.211851	-2.255962
H	-2.538602	0.340535	1.869172
O	1.363834	-0.310661	2.399813
H	0.779959	-1.046489	2.180957
O	3.487330	-0.653420	0.850745
H	3.624683	-1.604663	0.798051
H	3.127273	-0.406175	-0.028287
O	0.934057	2.272872	-0.772072
H	1.456693	1.491931	-1.079299
H	0.125651	2.243202	-1.297425
O	0.503821	-1.794246	-2.100223
H	-0.021145	-1.414516	-2.812451
H	-0.065476	-1.708445	-1.321136
B	-2.128019	-0.212018	-0.041285
F	-1.094015	-1.172480	0.160093
F	-3.327364	-0.914048	-0.186337
F	-1.841873	0.509890	-1.203349

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H8	1.023926
O1	H3	1.031939
O1	H2	1.042184
H4	O11	0.995760
O5	H9	0.962932
O5	H6	0.989529
O7	B22	1.455602
O7	H10	0.964743
O11	H12	0.964495
O13	H15	0.981564
O13	H14	0.962552
O16	H17	0.988638
O16	H18	0.964571
O19	H21	0.968730
O19	H20	0.962836
B22	F25	1.397649
B22	F23	1.425554
B22	F24	1.397253

Solvation input


CPCM Dielectric	-0.07593082Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02636288	Eh
Nuclear Repulsion	801.25217370	Eh
Electronic Energy	-1659.27853658	Eh
One Electron Energy	-2785.63709824	Eh
Two Electron Energy	1126.35856166	Eh
Potential Energy	-1710.73407217	Eh
Kinetic Energy	852.70770929	Eh
Virial Ratio	2.00623737

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.40847	-18.82442	2.58406
y	2.72017	-3.42781	-0.70764
z	1.24321	-2.19147	-0.94826
μ [Debye]			7.22395

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02636288	Eh
Dispersion correction	-0.00983434	Eh
Final Single Point Energy	-857.95063488	Eh
CPCM Dielectric	-0.07593082	Eh
Nuclear Repulsion	801.2521737	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF53_orca
O	0.119580	1.700740	1.560626
H	0.665181	0.884706	1.910705
H	0.483345	1.946735	0.626785
H	2.174068	-0.450101	1.838016
O	2.316398	0.089385	-1.496527
H	1.671691	-0.613666	-1.759663
O	-2.188202	0.735738	1.061853
H	-0.829863	1.351687	1.402055
H	2.895621	0.211851	-2.255962
H	-2.538602	0.340535	1.869172
O	1.363834	-0.310661	2.399813
H	0.779959	-1.046489	2.180957
O	3.487330	-0.653420	0.850745
H	3.624683	-1.604663	0.798051
H	3.127273	-0.406175	-0.028287
O	0.934057	2.272872	-0.772072
H	1.456693	1.491931	-1.079299
H	0.125651	2.243202	-1.297425
O	0.503821	-1.794246	-2.100223
H	-0.021145	-1.414516	-2.812451
H	-0.065476	-1.708445	-1.321136
B	-2.128019	-0.212018	-0.041285
F	-1.094015	-1.172480	0.160093
F	-3.327364	-0.914048	-0.186337
F	-1.841873	0.509890	-1.203349

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H8	1.023926
O1	H3	1.031939
O1	H2	1.042184
H4	O11	0.995760
O5	H9	0.962932
O5	H6	0.989529
O7	B22	1.455602
O7	H10	0.964743
O11	H12	0.964495
O13	H15	0.981564
O13	H14	0.962552
O16	H17	0.988638
O16	H18	0.964571
O19	H21	0.968730
O19	H20	0.962836
B22	F25	1.397649
B22	F23	1.425554
B22	F24	1.397253

Solvation input


CPCM Dielectric	-0.07593258Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02637711	Eh
Nuclear Repulsion	801.25217370	Eh
Electronic Energy	-1659.27855081	Eh
One Electron Energy	-2785.63747476	Eh
Two Electron Energy	1126.35892396	Eh
Potential Energy	-1710.73479519	Eh
Kinetic Energy	852.70841808	Eh
Virial Ratio	2.00623655

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.40847	-18.82457	2.58391
y	2.72017	-3.42763	-0.70746
z	1.24321	-2.19163	-0.94843
μ [Debye]			7.22362

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02637711	Eh
Dispersion correction	-0.00983434	Eh
Final Single Point Energy	-857.9506491	Eh
CPCM Dielectric	-0.07593258	Eh
Nuclear Repulsion	801.2521737	Eh

Report data

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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