/7H2O/7H2O-BF3/water CONF46

Title:	/7H2O/7H2O-BF3/water CONF46_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496437
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 CONF46_orca
O	0.529802	2.035782	0.521540
H	0.955120	1.491207	1.286995
H	1.247247	2.113092	-0.245237
H	0.905747	0.398810	2.962709
O	1.731906	-1.528819	0.628276
H	0.789803	-1.702121	0.491099
O	-1.452202	0.559374	-0.283879
H	-0.246026	1.483227	0.184677
H	2.105939	-2.364909	0.923856
H	-2.180814	1.162212	-0.473373
O	1.592021	0.597874	2.315398
H	1.705069	-0.234043	1.800267
O	-0.306124	-0.220025	-2.793153
H	-0.725430	0.054001	-1.958937
H	-0.598477	-1.128011	-2.922291
O	2.264749	2.174449	-1.249780
H	1.920904	2.645017	-2.018870
H	2.356494	1.222605	-1.542564
O	2.306576	-0.367797	-1.943155
H	1.393501	-0.372027	-2.304836
H	2.219777	-0.815298	-1.084346
B	-1.875882	-0.546914	0.582447
F	-1.122125	-1.688267	0.228587
F	-1.624148	-0.261910	1.935621
F	-3.231120	-0.816135	0.409653

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	1.010298
O1	H3	1.052925
O1	H2	1.031203
H4	O11	0.964163
O5	H9	0.962452
O5	H6	0.967682
O7	H10	0.964467
O7	B22	1.467617
O11	H12	0.985000
O13	H14	0.973049
O13	H15	0.962593
O16	H18	1.000073
O16	H17	0.964968
O19	H21	0.972288
O19	H20	0.982108
B22	F24	1.405588
B22	F23	1.412817
B22	F25	1.392483

Solvation input


CPCM Dielectric	-0.07375728Eh
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	-858.02759194	Eh
Nuclear Repulsion	809.71328654	Eh
Electronic Energy	-1667.74087848	Eh
One Electron Energy	-2802.17796377	Eh
Two Electron Energy	1134.43708528	Eh
Potential Energy	-1710.72154186	Eh
Kinetic Energy	852.69394992	Eh
Virial Ratio	2.00625505

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.93346	-17.67367	1.25979
y	6.85758	-6.66849	0.18909
z	-7.73369	7.32541	-0.40828
μ [Debye]			3.40024

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02759194	Eh
Dispersion correction	-0.01033944	Eh
Final Single Point Energy	-857.9500962	Eh
CPCM Dielectric	-0.07375728	Eh
Nuclear Repulsion	809.71328654	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF46_orca
O	0.533477	2.038552	0.524387
H	0.961647	1.492902	1.287464
H	1.250494	2.119185	-0.242746
H	0.895805	0.390390	2.956931
O	1.738508	-1.526949	0.629366
H	0.796122	-1.696391	0.485097
O	-1.447858	0.561307	-0.284840
H	-0.240316	1.482875	0.185657
H	2.106442	-2.365633	0.926932
H	-2.175683	1.163990	-0.476148
O	1.589735	0.596659	2.320205
H	1.709793	-0.230632	1.799974
O	-0.312059	-0.223482	-2.792382
H	-0.728361	0.054696	-1.957786
H	-0.606902	-1.131181	-2.914751
O	2.268442	2.173273	-1.249650
H	1.918190	2.645985	-2.013681
H	2.353406	1.221831	-1.544688
O	2.298139	-0.368542	-1.942699
H	1.384692	-0.374545	-2.303325
H	2.213903	-0.819364	-1.085155
B	-1.872568	-0.546245	0.579088
F	-1.109134	-1.685034	0.234296
F	-1.637236	-0.258035	1.932338
F	-3.226375	-0.824233	0.396822

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	1.011074
O1	H3	1.053142
O1	H2	1.031189
H4	O11	0.964109
O5	H9	0.962970
O5	H6	0.968305
O7	H10	0.964134
O7	B22	1.467454
O11	H12	0.984614
O13	H14	0.973263
O13	H15	0.962198
O16	H18	0.999754
O16	H17	0.964301
O19	H21	0.972480
O19	H20	0.982076
B22	F24	1.403471
B22	F23	1.413702
B22	F25	1.394020

Solvation input


CPCM Dielectric	-0.07396160Eh
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	-858.02778818	Eh
Nuclear Repulsion	809.84995964	Eh
Electronic Energy	-1667.87774782	Eh
One Electron Energy	-2802.41738960	Eh
Two Electron Energy	1134.53964179	Eh
Potential Energy	-1710.72108575	Eh
Kinetic Energy	852.69329757	Eh
Virial Ratio	2.00625605

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.91059	-17.66125	1.24935
y	6.85890	-6.66281	0.19608
z	-7.71287	7.30255	-0.41032
μ [Debye]			3.37943

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02778818	Eh
Dispersion correction	-0.01034678	Eh
Final Single Point Energy	-857.95020059	Eh
CPCM Dielectric	-0.0739616	Eh
Nuclear Repulsion	809.84995964	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF46_orca
O	0.542111	2.046017	0.530583
H	0.967415	1.496526	1.292118
H	1.257076	2.117836	-0.239113
H	0.876185	0.376446	2.944251
O	1.755036	-1.522185	0.628149
H	0.810551	-1.682185	0.480149
O	-1.436766	0.568044	-0.287021
H	-0.234818	1.492261	0.192733
H	2.111094	-2.364831	0.931367
H	-2.163281	1.171296	-0.479740
O	1.586160	0.593690	2.328211
H	1.717834	-0.227199	1.801368
O	-0.328798	-0.234171	-2.788922
H	-0.738525	0.053822	-1.953689
H	-0.628185	-1.142222	-2.895974
O	2.277541	2.170238	-1.247703
H	1.914575	2.645734	-2.003475
H	2.349415	1.218414	-1.544317
O	2.278071	-0.370517	-1.944585
H	1.362069	-0.379283	-2.299276
H	2.202709	-0.825130	-1.087749
B	-1.863166	-0.543332	0.570148
F	-1.076374	-1.672394	0.237134
F	-1.663096	-0.253708	1.925206
F	-3.212551	-0.841790	0.360870

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	1.012130
O1	H3	1.052979
O1	H2	1.030902
H4	O11	0.964761
O5	H9	0.963728
O5	H6	0.969307
O7	H10	0.963783
O7	B22	1.466872
O11	H12	0.984256
O13	H14	0.973874
O13	H15	0.962107
O16	H18	0.999557
O16	H17	0.963863
O19	H21	0.972893
O19	H20	0.982315
B22	F24	1.400033
B22	F23	1.415882
B22	F25	1.397753

Solvation input


CPCM Dielectric	-0.07434398Eh
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	-858.02818072	Eh
Nuclear Repulsion	810.36500695	Eh
Electronic Energy	-1668.39318767	Eh
One Electron Energy	-2803.37389732	Eh
Two Electron Energy	1134.98070966	Eh
Potential Energy	-1710.71671766	Eh
Kinetic Energy	852.68853694	Eh
Virial Ratio	2.00626213

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.82442	-17.61881	1.20561
y	6.85366	-6.64361	0.21005
z	-7.60602	7.23465	-0.37137
μ [Debye]			3.25064

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02818072	Eh
Dispersion correction	-0.01036891	Eh
Final Single Point Energy	-857.95032831	Eh
CPCM Dielectric	-0.07434398	Eh
Nuclear Repulsion	810.36500695	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF46_orca
O	0.542559	2.047233	0.532786
H	0.965342	1.497634	1.295296
H	1.263185	2.126771	-0.230438
H	0.871731	0.374066	2.943635
O	1.758272	-1.519700	0.627329
H	0.813114	-1.679666	0.484212
O	-1.434687	0.571041	-0.288817
H	-0.227282	1.489167	0.186682
H	2.115412	-2.361652	0.930135
H	-2.160509	1.176846	-0.477029
O	1.583367	0.592836	2.330504
H	1.717646	-0.227782	1.803761
O	-0.334643	-0.239210	-2.786923
H	-0.744238	0.052023	-1.952595
H	-0.633898	-1.147912	-2.890399
O	2.277691	2.167723	-1.247578
H	1.914647	2.644470	-2.002765
H	2.346050	1.215432	-1.544333
O	2.273106	-0.372202	-1.945807
H	1.356202	-0.379805	-2.298841
H	2.199526	-0.825241	-1.088064
B	-1.859907	-0.542270	0.565975
F	-1.069472	-1.668103	0.230584
F	-1.663122	-0.256306	1.921661
F	-3.207814	-0.844016	0.351759

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	1.011870
O1	H3	1.052682
O1	H2	1.030644
H4	O11	0.964477
O5	H9	0.963392
O5	H6	0.969224
O7	H10	0.963971
O7	B22	1.466609
O11	H12	0.984329
O13	H14	0.974006
O13	H15	0.962289
O16	H18	0.999797
O16	H17	0.964052
O19	H21	0.972821
O19	H20	0.982550
B22	F24	1.399423
B22	F23	1.415901
B22	F25	1.397781

Solvation input


CPCM Dielectric	-0.07419748Eh
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	-858.02832145	Eh
Nuclear Repulsion	810.74465217	Eh
Electronic Energy	-1668.77297362	Eh
One Electron Energy	-2804.13071244	Eh
Two Electron Energy	1135.35773882	Eh
Potential Energy	-1710.71892290	Eh
Kinetic Energy	852.69060145	Eh
Virial Ratio	2.00625986

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.79806	-17.59357	1.20449
y	6.85850	-6.63694	0.22156
z	-7.54846	7.20424	-0.34421
μ [Debye]			3.23354

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02832145	Eh
Dispersion correction	-0.0103772	Eh
Final Single Point Energy	-857.95035773	Eh
CPCM Dielectric	-0.07419748	Eh
Nuclear Repulsion	810.74465217	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF46_orca
O	0.544914	2.048743	0.534688
H	0.966020	1.499132	1.297866
H	1.263931	2.121828	-0.229866
H	0.865620	0.370879	2.943390
O	1.761935	-1.516752	0.627586
H	0.816668	-1.676890	0.485913
O	-1.432116	0.574986	-0.290584
H	-0.227884	1.493791	0.191208
H	2.120010	-2.358385	0.929025
H	-2.157725	1.182847	-0.474134
O	1.579531	0.591974	2.334136
H	1.717833	-0.227653	1.806539
O	-0.340748	-0.244773	-2.785069
H	-0.749528	0.050287	-1.951511
H	-0.639642	-1.154191	-2.884613
O	2.278566	2.165568	-1.246828
H	1.916907	2.645074	-2.001160
H	2.344299	1.213677	-1.546051
O	2.268473	-0.373078	-1.947167
H	1.350808	-0.381229	-2.298822
H	2.197232	-0.825259	-1.088793
B	-1.856179	-0.541097	0.560975
F	-1.062189	-1.663767	0.224239
F	-1.662359	-0.258461	1.917535
F	-3.202109	-0.845874	0.342234

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	1.011517
O1	H3	1.052079
O1	H2	1.030458
H4	O11	0.964231
O5	H9	0.963031
O5	H6	0.969147
O7	H10	0.964206
O7	B22	1.466500
O11	H12	0.984517
O13	H14	0.974156
O13	H15	0.962438
O16	H18	0.999976
O16	H17	0.964230
O19	H21	0.972805
O19	H20	0.982770
B22	F24	1.399180
B22	F23	1.415697
B22	F25	1.397234

Solvation input


CPCM Dielectric	-0.07404940Eh
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	-858.02846624	Eh
Nuclear Repulsion	811.13534299	Eh
Electronic Energy	-1669.16380922	Eh
One Electron Energy	-2804.90937022	Eh
Two Electron Energy	1135.74556099	Eh
Potential Energy	-1710.72369221	Eh
Kinetic Energy	852.69522597	Eh
Virial Ratio	2.00625457

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.76044	-17.56547	1.19496
y	6.85680	-6.63155	0.22525
z	-7.49106	7.16698	-0.32408
μ [Debye]			3.19873

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02846624	Eh
Dispersion correction	-0.01038474	Eh
Final Single Point Energy	-857.95039531	Eh
CPCM Dielectric	-0.0740494	Eh
Nuclear Repulsion	811.13534299	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF46_orca
O	0.547923	2.049231	0.538224
H	0.965072	1.498684	1.302858
H	1.267664	2.120138	-0.225238
H	0.856570	0.365971	2.944516
O	1.769321	-1.511917	0.628155
H	0.824217	-1.671848	0.484770
O	-1.429332	0.580820	-0.295039
H	-0.224840	1.496099	0.192225
H	2.127748	-2.353715	0.928619
H	-2.154357	1.192045	-0.470435
O	1.574372	0.590552	2.340980
H	1.717365	-0.226649	1.810639
O	-0.350926	-0.253646	-2.783881
H	-0.757011	0.048452	-1.951272
H	-0.649642	-1.163974	-2.876148
O	2.280064	2.163785	-1.244913
H	1.917493	2.642746	-1.999270
H	2.342310	1.210968	-1.542827
O	2.260053	-0.373008	-1.950471
H	1.341106	-0.384954	-2.298883
H	2.194511	-0.826215	-1.092009
B	-1.851128	-0.538901	0.553020
F	-1.051101	-1.657165	0.216775
F	-1.661155	-0.257447	1.910548
F	-3.194049	-0.848675	0.329803

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	1.011352
O1	H3	1.051632
O1	H2	1.030427
H4	O11	0.964330
O5	H9	0.963002
O5	H6	0.969205
O7	H10	0.964376
O7	B22	1.466592
O11	H12	0.984645
O13	H14	0.974375
O13	H15	0.962518
O16	H18	1.000244
O16	H17	0.964321
O19	H21	0.972959
O19	H20	0.982852
B22	F24	1.399353
B22	F23	1.415492
B22	F25	1.396146

Solvation input


CPCM Dielectric	-0.07389725Eh
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	-858.02863259	Eh
Nuclear Repulsion	811.62485771	Eh
Electronic Energy	-1669.65349030	Eh
One Electron Energy	-2805.87771090	Eh
Two Electron Energy	1136.22422061	Eh
Potential Energy	-1710.72465082	Eh
Kinetic Energy	852.69601824	Eh
Virial Ratio	2.00625383

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.70831	-17.52408	1.18423
y	6.84012	-6.61962	0.22050
z	-7.40987	7.11329	-0.29658
μ [Debye]			3.15326

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02863259	Eh
Dispersion correction	-0.01039547	Eh
Final Single Point Energy	-857.95042474	Eh
CPCM Dielectric	-0.07389725	Eh
Nuclear Repulsion	811.62485771	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF46_orca
O	0.548475	2.048042	0.538909
H	0.965148	1.497560	1.304022
H	1.267450	2.118092	-0.225542
H	0.856186	0.366783	2.947288
O	1.770900	-1.510596	0.628997
H	0.826123	-1.672164	0.485643
O	-1.430103	0.582261	-0.296142
H	-0.225618	1.496304	0.193367
H	2.131468	-2.352202	0.927905
H	-2.155098	1.193777	-0.469736
O	1.573503	0.590121	2.342863
H	1.716087	-0.227483	1.813351
O	-0.351812	-0.255378	-2.784365
H	-0.759021	0.047451	-1.952713
H	-0.649939	-1.165647	-2.876561
O	2.280398	2.161442	-1.244417
H	1.920286	2.645879	-1.996445
H	2.339437	1.210183	-1.548314
O	2.260305	-0.374342	-1.951499
H	1.341655	-0.384434	-2.300177
H	2.193016	-0.825479	-1.092306
B	-1.851368	-0.538159	0.551800
F	-1.050869	-1.655622	0.215205
F	-1.660648	-0.256568	1.909943
F	-3.193713	-0.848442	0.329676

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	1.011451
O1	H3	1.051769
O1	H2	1.030556
H4	O11	0.964237
O5	H9	0.963149
O5	H6	0.969153
O7	H10	0.964212
O7	B22	1.466905
O11	H12	0.984474
O13	H14	0.974253
O13	H15	0.962273
O16	H18	1.000366
O16	H17	0.964316
O19	H21	0.972762
O19	H20	0.982647
B22	F24	1.400079
B22	F23	1.415210
B22	F25	1.395530

Solvation input


CPCM Dielectric	-0.07387105Eh
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	-858.02861192	Eh
Nuclear Repulsion	811.61117229	Eh
Electronic Energy	-1669.63978421	Eh
One Electron Energy	-2805.85921227	Eh
Two Electron Energy	1136.21942806	Eh
Potential Energy	-1710.72558066	Eh
Kinetic Energy	852.69696875	Eh
Virial Ratio	2.00625268

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.70554	-17.52310	1.18244
y	6.83830	-6.61249	0.22581
z	-7.40300	7.10604	-0.29697
μ [Debye]			3.15156

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02861192	Eh
Dispersion correction	-0.0103927	Eh
Final Single Point Energy	-857.95042573	Eh
CPCM Dielectric	-0.07387105	Eh
Nuclear Repulsion	811.61117229	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF46_orca
O	0.548475	2.048042	0.538909
H	0.965148	1.497560	1.304022
H	1.267450	2.118092	-0.225542
H	0.856186	0.366783	2.947288
O	1.770900	-1.510596	0.628997
H	0.826123	-1.672164	0.485643
O	-1.430103	0.582261	-0.296142
H	-0.225618	1.496304	0.193367
H	2.131468	-2.352202	0.927905
H	-2.155098	1.193777	-0.469736
O	1.573503	0.590121	2.342863
H	1.716087	-0.227483	1.813351
O	-0.351812	-0.255378	-2.784365
H	-0.759021	0.047451	-1.952713
H	-0.649939	-1.165647	-2.876561
O	2.280398	2.161442	-1.244417
H	1.920286	2.645879	-1.996445
H	2.339437	1.210183	-1.548314
O	2.260305	-0.374342	-1.951499
H	1.341655	-0.384434	-2.300177
H	2.193016	-0.825479	-1.092306
B	-1.851368	-0.538159	0.551800
F	-1.050869	-1.655622	0.215205
F	-1.660648	-0.256568	1.909943
F	-3.193713	-0.848442	0.329676

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	1.011451
O1	H3	1.051769
O1	H2	1.030556
H4	O11	0.964237
O5	H9	0.963149
O5	H6	0.969153
O7	H10	0.964212
O7	B22	1.466905
O11	H12	0.984474
O13	H14	0.974253
O13	H15	0.962273
O16	H18	1.000366
O16	H17	0.964316
O19	H21	0.972762
O19	H20	0.982647
B22	F24	1.400079
B22	F23	1.415210
B22	F25	1.395530

Solvation input


CPCM Dielectric	-0.07386778Eh
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	-858.02861429	Eh
Nuclear Repulsion	811.61117229	Eh
Electronic Energy	-1669.63978658	Eh
One Electron Energy	-2805.85918138	Eh
Two Electron Energy	1136.21939480	Eh
Potential Energy	-1710.72547771	Eh
Kinetic Energy	852.69686342	Eh
Virial Ratio	2.00625281

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.70554	-17.52288	1.18266
y	6.83830	-6.61319	0.22511
z	-7.40300	7.10592	-0.29708
μ [Debye]			3.15185

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02861429	Eh
Dispersion correction	-0.0103927	Eh
Final Single Point Energy	-857.95042811	Eh
CPCM Dielectric	-0.07386778	Eh
Nuclear Repulsion	811.61117229	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