/7H2O/7H2O-BF3/water CONF52

Title:	/7H2O/7H2O-BF3/water CONF52_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496443
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 CONF52_orca
O	0.086577	1.812071	1.655674
H	0.839485	1.110667	1.732100
H	0.292757	2.397534	0.818494
H	1.488972	-0.712808	2.195475
O	2.348275	-0.586266	-0.770093
H	1.857640	-1.424717	-0.945780
O	-2.014180	0.470830	1.116648
H	-0.775270	1.295531	1.457836
H	3.267386	-0.770782	-0.991259
H	-2.704005	1.076720	0.823216
O	1.915202	0.064303	1.816944
H	2.118509	-0.191288	0.885658
O	1.105761	1.365926	-2.245276
H	1.599125	0.674588	-1.755319
H	0.235728	0.975848	-2.379446
O	0.566086	3.187467	-0.383854
H	0.788997	2.534551	-1.100229
H	1.376529	3.686648	-0.232823
O	0.872527	-2.825736	-1.148676
H	0.374524	-2.632034	-1.951233
H	0.245367	-2.635547	-0.437559
B	-1.794658	-0.621603	0.177982
F	-0.821990	-1.464752	0.755583
F	-2.959914	-1.361103	-0.049080
F	-1.321143	-0.157806	-1.063421

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	1.024077
O1	H3	1.042184
O1	H2	1.031833
H4	O11	0.963773
O5	H6	0.987213
O5	H9	0.963185
O7	H10	0.963879
O7	B22	1.456947
O11	H12	0.986891
O13	H14	0.980517
O13	H15	0.962871
O16	H17	0.994576
O16	H18	0.963748
O19	H21	0.967052
O19	H20	0.964171
B22	F24	1.398656
B22	F23	1.410888
B22	F25	1.407269

Solvation input


CPCM Dielectric	-0.07147724Eh
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	-858.02637976	Eh
Nuclear Repulsion	809.78313873	Eh
Electronic Energy	-1667.80951849	Eh
One Electron Energy	-2803.10900493	Eh
Two Electron Energy	1135.29948644	Eh
Potential Energy	-1710.73148653	Eh
Kinetic Energy	852.70510677	Eh
Virial Ratio	2.00624046

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.84211	-15.02672	2.81539
y	8.44611	-7.49011	0.95600
z	-1.26307	0.84028	-0.42279
μ [Debye]			7.63349

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02637976	Eh
Dispersion correction	-0.00993792	Eh
Final Single Point Energy	-857.95069251	Eh
CPCM Dielectric	-0.07147724	Eh
Nuclear Repulsion	809.78313873	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF52_orca
O	0.087569	1.810517	1.654382
H	0.837161	1.106256	1.738139
H	0.300044	2.392131	0.816076
H	1.491963	-0.716679	2.194466
O	2.347498	-0.583412	-0.771451
H	1.857221	-1.423753	-0.941116
O	-2.014571	0.471364	1.115815
H	-0.775132	1.296110	1.454836
H	3.266562	-0.768106	-0.992685
H	-2.703690	1.077894	0.822418
O	1.915247	0.062058	1.815146
H	2.117807	-0.192442	0.883226
O	1.100983	1.365581	-2.246997
H	1.600444	0.678110	-1.757133
H	0.229715	0.973586	-2.368893
O	0.566638	3.187415	-0.383882
H	0.787923	2.535524	-1.101907
H	1.377156	3.686775	-0.233771
O	0.873574	-2.825098	-1.141161
H	0.385312	-2.641292	-1.950815
H	0.239864	-2.621452	-0.440411
B	-1.795807	-0.621005	0.177089
F	-0.824330	-1.464946	0.755792
F	-2.960844	-1.359704	-0.051719
F	-1.320016	-0.157192	-1.063869

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	1.024054
O1	H3	1.042198
O1	H2	1.031934
H4	O11	0.964098
O5	H6	0.987588
O5	H9	0.963190
O7	H10	0.963766
O7	B22	1.456823
O11	H12	0.987054
O13	H14	0.980839
O13	H15	0.963134
O16	H17	0.994731
O16	H18	0.963760
O19	H21	0.966494
O19	H20	0.963184
B22	F24	1.398335
B22	F23	1.410993
B22	F25	1.407649

Solvation input


CPCM Dielectric	-0.07148595Eh
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	-858.02652905	Eh
Nuclear Repulsion	809.96611795	Eh
Electronic Energy	-1667.99264700	Eh
One Electron Energy	-2803.46029338	Eh
Two Electron Energy	1135.46764638	Eh
Potential Energy	-1710.73293286	Eh
Kinetic Energy	852.70640381	Eh
Virial Ratio	2.00623911

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.85609	-15.03329	2.82280
y	8.44006	-7.48663	0.95343
z	-1.25396	0.83510	-0.41886
μ [Debye]			7.64768

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02652905	Eh
Dispersion correction	-0.00994435	Eh
Final Single Point Energy	-857.95071577	Eh
CPCM Dielectric	-0.07148595	Eh
Nuclear Repulsion	809.96611795	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF52_orca
O	0.091795	1.805546	1.651504
H	0.843679	1.103067	1.730144
H	0.296454	2.391185	0.813880
H	1.493151	-0.726813	2.191617
O	2.347193	-0.575262	-0.773107
H	1.856861	-1.417916	-0.934975
O	-2.014333	0.471669	1.113086
H	-0.770942	1.289499	1.456537
H	3.265908	-0.760177	-0.995566
H	-2.700995	1.081363	0.820811
O	1.915019	0.053528	1.812960
H	2.118773	-0.198593	0.880165
O	1.086547	1.363421	-2.250101
H	1.599871	0.683646	-1.762554
H	0.211971	0.967882	-2.341685
O	0.571427	3.187315	-0.383688
H	0.789349	2.535845	-1.103463
H	1.383469	3.684014	-0.232929
O	0.877465	-2.821253	-1.118072
H	0.413546	-2.665990	-1.947602
H	0.225342	-2.586432	-0.443335
B	-1.799075	-0.619702	0.173004
F	-0.831018	-1.467987	0.752084
F	-2.964705	-1.354476	-0.060244
F	-1.318449	-0.155156	-1.066869

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	1.024027
O1	H3	1.042340
O1	H2	1.031984
H4	O11	0.964513
O5	H6	0.988278
O5	H9	0.963182
O7	H10	0.963668
O7	B22	1.456427
O11	H12	0.987516
O13	H14	0.981477
O13	H15	0.964221
O16	H17	0.994977
O16	H18	0.963769
O19	H21	0.967303
O19	H20	0.963041
B22	F24	1.397494
B22	F23	1.411402
B22	F25	1.408577

Solvation input


CPCM Dielectric	-0.07143550Eh
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	-858.02695502	Eh
Nuclear Repulsion	810.44997763	Eh
Electronic Energy	-1668.47693265	Eh
One Electron Energy	-2804.39681986	Eh
Two Electron Energy	1135.91988720	Eh
Potential Energy	-1710.72894011	Eh
Kinetic Energy	852.70198509	Eh
Virial Ratio	2.00624482

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.89113	-15.06138	2.82975
y	8.43131	-7.47640	0.95491
z	-1.22085	0.80408	-0.41677
μ [Debye]			7.66470

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02695502	Eh
Dispersion correction	-0.00996231	Eh
Final Single Point Energy	-857.95075278	Eh
CPCM Dielectric	-0.0714355	Eh
Nuclear Repulsion	810.44997763	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF52_orca
O	0.092571	1.804637	1.651268
H	0.843038	1.100654	1.731073
H	0.300830	2.390664	0.814830
H	1.492867	-0.727859	2.189800
O	2.348896	-0.574258	-0.772414
H	1.858679	-1.416103	-0.937171
O	-2.013586	0.470755	1.111963
H	-0.770545	1.290668	1.453063
H	3.267646	-0.758857	-0.994929
H	-2.700616	1.080919	0.821179
O	1.915617	0.052819	1.813653
H	2.120258	-0.197022	0.880361
O	1.083202	1.362340	-2.248039
H	1.595110	0.681060	-1.762008
H	0.209287	0.967352	-2.341245
O	0.572596	3.187732	-0.382657
H	0.788420	2.536742	-1.103340
H	1.385493	3.683326	-0.233064
O	0.878196	-2.818161	-1.115060
H	0.411914	-2.665185	-1.943697
H	0.227466	-2.585889	-0.438479
B	-1.799975	-0.619851	0.170761
F	-0.831524	-1.469982	0.747010
F	-2.966379	-1.353516	-0.061673
F	-1.321155	-0.154765	-1.069572

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	1.023923
O1	H3	1.042319
O1	H2	1.032067
H4	O11	0.964190
O5	H6	0.988008
O5	H9	0.963167
O7	H10	0.963777
O7	B22	1.456335
O11	H12	0.987589
O13	H14	0.981029
O13	H15	0.963551
O16	H17	0.994863
O16	H18	0.963739
O19	H21	0.967038
O19	H20	0.963047
B22	F24	1.397422
B22	F23	1.411624
B22	F25	1.408545

Solvation input


CPCM Dielectric	-0.07140128Eh
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	-858.02707777	Eh
Nuclear Repulsion	810.53353663	Eh
Electronic Energy	-1668.56061440	Eh
One Electron Energy	-2804.56210479	Eh
Two Electron Energy	1136.00149039	Eh
Potential Energy	-1710.73426844	Eh
Kinetic Energy	852.70719067	Eh
Virial Ratio	2.00623882

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.90262	-15.07135	2.83128
y	8.43191	-7.47767	0.95423
z	-1.20075	0.78281	-0.41794
μ [Debye]			7.66822

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02707777	Eh
Dispersion correction	-0.00996429	Eh
Final Single Point Energy	-857.95083332	Eh
CPCM Dielectric	-0.07140128	Eh
Nuclear Repulsion	810.53353663	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF52_orca
O	0.097320	1.798536	1.649185
H	0.844825	1.090973	1.730849
H	0.312315	2.386815	0.815950
H	1.496253	-0.733195	2.184079
O	2.355165	-0.566549	-0.774798
H	1.867239	-1.410142	-0.935698
O	-2.012456	0.468827	1.104389
H	-0.766868	1.289286	1.445378
H	3.274112	-0.750338	-0.996985
H	-2.697836	1.082910	0.817183
O	1.919735	0.047769	1.811431
H	2.124791	-0.197921	0.876762
O	1.059783	1.355964	-2.245230
H	1.579138	0.678884	-1.762941
H	0.185437	0.959060	-2.316192
O	0.579591	3.188176	-0.379523
H	0.790874	2.537806	-1.101643
H	1.395036	3.679626	-0.230433
O	0.881167	-2.806692	-1.090387
H	0.427205	-2.674343	-1.930727
H	0.222539	-2.557684	-0.426053
B	-1.805700	-0.619587	0.160060
F	-0.839507	-1.477884	0.730930
F	-2.974861	-1.347477	-0.073292
F	-1.326972	-0.154610	-1.080617

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	1.023569
O1	H3	1.042389
O1	H2	1.032511
H4	O11	0.963384
O5	H6	0.987730
O5	H9	0.963125
O7	H10	0.964018
O7	B22	1.455730
O11	H12	0.987936
O13	H14	0.980189
O13	H15	0.962834
O16	H17	0.994524
O16	H18	0.963692
O19	H21	0.968058
O19	H20	0.964245
B22	F24	1.396859
B22	F23	1.412832
B22	F25	1.408781

Solvation input


CPCM Dielectric	-0.07142123Eh
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	-858.02746574	Eh
Nuclear Repulsion	811.04355107	Eh
Electronic Energy	-1669.07101682	Eh
One Electron Energy	-2805.54237598	Eh
Two Electron Energy	1136.47135916	Eh
Potential Energy	-1710.73626529	Eh
Kinetic Energy	852.70879955	Eh
Virial Ratio	2.00623738

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.97205	-15.12564	2.84641
y	8.43576	-7.47308	0.96269
z	-1.09756	0.70519	-0.39237
μ [Debye]			7.70242

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02746574	Eh
Dispersion correction	-0.0099831	Eh
Final Single Point Energy	-857.95080145	Eh
CPCM Dielectric	-0.07142123	Eh
Nuclear Repulsion	811.04355107	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF52_orca
O	0.099424	1.795924	1.648238
H	0.847753	1.088771	1.729056
H	0.314426	2.386573	0.816655
H	1.496801	-0.736462	2.179695
O	2.359010	-0.562773	-0.775401
H	1.871274	-1.407529	-0.932160
O	-2.011308	0.467546	1.098344
H	-0.763869	1.286519	1.443148
H	3.277785	-0.746594	-0.998361
H	-2.695998	1.083477	0.813390
O	1.921416	0.045803	1.810885
H	2.129285	-0.196495	0.875805
O	1.046590	1.352207	-2.243351
H	1.573771	0.679750	-1.762901
H	0.171525	0.952949	-2.297974
O	0.585823	3.189707	-0.376982
H	0.787994	2.539571	-1.102137
H	1.405919	3.674232	-0.230052
O	0.883074	-2.800846	-1.082002
H	0.429099	-2.674823	-1.922132
H	0.226738	-2.543890	-0.418561
B	-1.809941	-0.620520	0.153098
F	-0.844899	-1.482468	0.722156
F	-2.981240	-1.345272	-0.078184
F	-1.332120	-0.157153	-1.088550

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	H3	1.042412
O1	H8	1.023147
O1	H2	1.032760
H4	O11	0.963461
O5	H6	0.987964
O5	H9	0.963145
O7	H10	0.964038
O7	B22	1.455310
O11	H12	0.988075
O13	H14	0.980281
O13	H15	0.963395
O16	H17	0.994686
O16	H18	0.963800
O19	H21	0.967966
O19	H20	0.963220
B22	F24	1.396674
B22	F23	1.413537
B22	F25	1.408798

Solvation input


CPCM Dielectric	-0.07139760Eh
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	-858.02768999	Eh
Nuclear Repulsion	811.15979183	Eh
Electronic Energy	-1669.18748181	Eh
One Electron Energy	-2805.74290683	Eh
Two Electron Energy	1136.55542502	Eh
Potential Energy	-1710.73841188	Eh
Kinetic Energy	852.71072189	Eh
Virial Ratio	2.00623537

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.02187	-15.16404	2.85783
y	8.44883	-7.48038	0.96845
z	-1.03040	0.66198	-0.36842
μ [Debye]			7.72674

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02768999	Eh
Dispersion correction	-0.00999152	Eh
Final Single Point Energy	-857.95083475	Eh
CPCM Dielectric	-0.0713976	Eh
Nuclear Repulsion	811.15979183	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF52_orca
O	0.097914	1.798311	1.648638
H	0.849273	1.094125	1.727974
H	0.308818	2.389179	0.816326
H	1.497582	-0.733067	2.182413
O	2.359233	-0.564301	-0.774852
H	1.868602	-1.407550	-0.932861
O	-2.011939	0.468682	1.095873
H	-0.763474	1.285279	1.446106
H	3.277423	-0.749356	-0.999419
H	-2.696969	1.082884	0.809044
O	1.921123	0.049208	1.810626
H	2.128992	-0.196831	0.876918
O	1.047920	1.352178	-2.242079
H	1.576903	0.680101	-1.762272
H	0.173029	0.952973	-2.298626
O	0.587552	3.190528	-0.377150
H	0.791413	2.537138	-1.098670
H	1.407746	3.674509	-0.229379
O	0.882785	-2.802373	-1.090162
H	0.423218	-2.666940	-1.924491
H	0.229373	-2.552675	-0.421948
B	-1.810163	-0.622131	0.154182
F	-0.844393	-1.479784	0.727953
F	-2.980877	-1.349375	-0.073607
F	-1.332749	-0.162506	-1.088813

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	H3	1.042281
O1	H8	1.022844
O1	H2	1.032818
H4	O11	0.964140
O5	H6	0.988309
O5	H9	0.963197
O7	H10	0.963733
O7	B22	1.455118
O11	H12	0.987702
O13	H14	0.980676
O13	H15	0.963326
O16	H17	0.994519
O16	H18	0.963739
O19	H21	0.967371
O19	H20	0.962106
B22	F24	1.396905
B22	F23	1.413327
B22	F25	1.408622

Solvation input


CPCM Dielectric	-0.07139983Eh
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	-858.02758256	Eh
Nuclear Repulsion	810.96551763	Eh
Electronic Energy	-1668.99310019	Eh
One Electron Energy	-2805.35674886	Eh
Two Electron Energy	1136.36364867	Eh
Potential Energy	-1710.73867386	Eh
Kinetic Energy	852.71109131	Eh
Virial Ratio	2.00623481

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.02075	-15.16059	2.86017
y	8.46327	-7.49714	0.96613
z	-1.04593	0.68063	-0.36530
μ [Debye]			7.72950

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02758256	Eh
Dispersion correction	-0.00998681	Eh
Final Single Point Energy	-857.9508466	Eh
CPCM Dielectric	-0.07139983	Eh
Nuclear Repulsion	810.96551763	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF52_orca
O	0.097914	1.798311	1.648638
H	0.849273	1.094125	1.727974
H	0.308818	2.389179	0.816326
H	1.497582	-0.733067	2.182413
O	2.359233	-0.564301	-0.774852
H	1.868602	-1.407550	-0.932861
O	-2.011939	0.468682	1.095873
H	-0.763474	1.285279	1.446106
H	3.277423	-0.749356	-0.999419
H	-2.696969	1.082884	0.809044
O	1.921123	0.049208	1.810626
H	2.128992	-0.196831	0.876918
O	1.047920	1.352178	-2.242079
H	1.576903	0.680101	-1.762272
H	0.173029	0.952973	-2.298626
O	0.587552	3.190528	-0.377150
H	0.791413	2.537138	-1.098670
H	1.407746	3.674509	-0.229379
O	0.882785	-2.802373	-1.090162
H	0.423218	-2.666940	-1.924491
H	0.229373	-2.552675	-0.421948
B	-1.810163	-0.622131	0.154182
F	-0.844393	-1.479784	0.727953
F	-2.980877	-1.349375	-0.073607
F	-1.332749	-0.162506	-1.088813

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	H3	1.042281
O1	H8	1.022844
O1	H2	1.032818
H4	O11	0.964140
O5	H6	0.988309
O5	H9	0.963197
O7	H10	0.963733
O7	B22	1.455118
O11	H12	0.987702
O13	H14	0.980676
O13	H15	0.963326
O16	H17	0.994519
O16	H18	0.963739
O19	H21	0.967371
O19	H20	0.962106
B22	F24	1.396905
B22	F23	1.413327
B22	F25	1.408622

Solvation input


CPCM Dielectric	-0.07139916Eh
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	-858.02758282	Eh
Nuclear Repulsion	810.96551763	Eh
Electronic Energy	-1668.99310046	Eh
One Electron Energy	-2805.35655183	Eh
Two Electron Energy	1136.36345137	Eh
Potential Energy	-1710.73861867	Eh
Kinetic Energy	852.71103584	Eh
Virial Ratio	2.00623488

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.02075	-15.16055	2.86020
y	8.46327	-7.49719	0.96608
z	-1.04593	0.68060	-0.36534
μ [Debye]			7.72955

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02758282	Eh
Dispersion correction	-0.00998681	Eh
Final Single Point Energy	-857.95084687	Eh
CPCM Dielectric	-0.07139916	Eh
Nuclear Repulsion	810.96551763	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