/6H2O/6Agua-BF3/basicity/gas CONF85

Title:	/6H2O/6Agua-BF3/basicity/gas CONF85_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498507
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H13BF3O6
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 )

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF85_orca
B	0.144943	-0.006948	-0.368211
F	-0.394840	-0.905242	0.535538
F	-0.861468	0.508220	-1.226428
F	0.804894	1.007016	0.264476
O	1.086403	-0.778927	-1.271031
H	-2.194672	1.171232	-0.675957
H	2.139138	-0.920953	-0.919565
H	3.101287	-3.823128	1.134536
H	-3.629433	4.531385	0.020621
H	-3.470037	-0.584677	2.094041
O	3.346663	-1.075197	-0.513462
H	3.649273	-0.325797	0.013522
O	-2.970701	1.472006	-0.133077
H	-2.921704	2.477408	0.030967
H	3.515467	-1.908108	0.011033
H	-2.964036	0.913218	0.745440
O	-2.861768	3.974752	0.180405
H	-2.299435	4.426966	0.815436
O	3.802355	-3.209615	0.902113
H	4.584001	-3.738420	0.720820
O	-2.782046	0.063352	1.911369
H	-1.952017	-0.423495	1.806601
H	1.061619	-0.509108	-2.197211

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.383857
B1	F4	1.365266
B1	O5	1.515712
B1	F3	1.419436
O5	H7	1.118906
O5	H23	0.965000
H6	O13	0.993682
H7	O11	1.283288
H8	O19	0.960164
H9	O17	0.961603
H10	O21	0.962623
O11	H15	0.998664
O11	H12	0.964824
O13	H14	1.019875
O13	H16	1.041192
O17	H18	0.961239
O19	H20	0.960975
O21	H22	0.967959

Total SCF energy

	Value	Units
Total Energy	-782.04734624	Eh
Nuclear Repulsion	644.12997841	Eh
Electronic Energy	-1426.17732465	Eh
One Electron Energy	-2354.25456515	Eh
Two Electron Energy	928.07724051	Eh
Potential Energy	-1559.38442236	Eh
Kinetic Energy	777.33707612	Eh
Virial Ratio	2.00605949

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.27666	-0.02843	-0.30508
y	-0.33314	0.36529	0.03214
z	3.63343	-2.92800	0.70543
μ [Debye]			1.95526

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04734624	Eh
Dispersion correction	-0.00718022	Eh
Final Single Point Energy	-781.98341639	Eh
Nuclear Repulsion	644.12997841	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF85_orca
B	0.145690	-0.007149	-0.368509
F	-0.391759	-0.904923	0.537064
F	-0.861922	0.503789	-1.227247
F	0.803968	1.009657	0.262700
O	1.089010	-0.777448	-1.271349
H	-2.193566	1.171789	-0.674704
H	2.140157	-0.918844	-0.918086
H	3.102003	-3.824051	1.134174
H	-3.628967	4.530918	0.017960
H	-3.472369	-0.582794	2.094426
O	3.346225	-1.074626	-0.511861
H	3.649896	-0.326372	0.013414
O	-2.969652	1.472261	-0.132076
H	-2.924297	2.477807	0.031425
H	3.513807	-1.907242	0.013066
H	-2.962922	0.913703	0.746476
O	-2.861372	3.975554	0.179836
H	-2.302023	4.428402	0.816493
O	3.803216	-3.210880	0.900985
H	4.583321	-3.740347	0.716678
O	-2.783284	0.063316	1.911397
H	-1.954302	-0.425302	1.808154
H	1.063017	-0.511286	-2.198392

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.383803
B1	F4	1.365888
B1	O5	1.516025
B1	F3	1.419074
O5	H7	1.117899
O5	H23	0.964845
H6	O13	0.993498
H7	O11	1.282141
H8	O19	0.960237
H9	O17	0.961163
H10	O21	0.962183
O11	H15	0.998440
O11	H12	0.963335
O13	H14	1.019761
O13	H16	1.041098
O17	H18	0.960872
O19	H20	0.960660
O21	H22	0.967790

Total SCF energy

	Value	Units
Total Energy	-782.04730589	Eh
Nuclear Repulsion	644.09493089	Eh
Electronic Energy	-1426.14223678	Eh
One Electron Energy	-2354.18621352	Eh
Two Electron Energy	928.04397674	Eh
Potential Energy	-1559.39278228	Eh
Kinetic Energy	777.34547639	Eh
Virial Ratio	2.00604857

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.28837	-0.02828	-0.31666
y	-0.33167	0.36325	0.03158
z	3.63603	-2.92989	0.70615
μ [Debye]			1.96872

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04730589	Eh
Dispersion correction	-0.00717885	Eh
Final Single Point Energy	-781.98343445	Eh
Nuclear Repulsion	644.09493089	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF85_orca
B	0.146986	-0.006616	-0.369874
F	-0.385503	-0.903256	0.539525
F	-0.862673	0.496030	-1.229734
F	0.802439	1.015410	0.258229
O	1.094172	-0.774258	-1.271804
H	-2.195142	1.167980	-0.674824
H	2.143032	-0.914791	-0.916210
H	3.102844	-3.826768	1.133267
H	-3.631344	4.528996	0.010145
H	-3.478587	-0.578108	2.096759
O	3.346421	-1.072969	-0.506445
H	3.653997	-0.326183	0.016265
O	-2.966749	1.473793	-0.129600
H	-2.918469	2.478886	0.033281
H	3.514673	-1.906229	0.016533
H	-2.961985	0.913852	0.748188
O	-2.863013	3.977698	0.180206
H	-2.311207	4.435010	0.819838
O	3.804640	-3.214876	0.898278
H	4.580994	-3.746484	0.705539
O	-2.786741	0.064098	1.912335
H	-1.959594	-0.428099	1.813334
H	1.064652	-0.517220	-2.201088

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.383660
B1	F4	1.366993
B1	O5	1.516546
B1	F3	1.418247
O5	H7	1.116380
O5	H23	0.964629
H6	O13	0.993060
H7	O11	1.281044
H8	O19	0.960286
H9	O17	0.960824
H10	O21	0.961817
O11	H15	0.998067
O11	H12	0.962038
O13	H14	1.019349
O13	H16	1.041186
O17	H18	0.960600
O19	H20	0.960459
O21	H22	0.967590

Total SCF energy

	Value	Units
Total Energy	-782.04719166	Eh
Nuclear Repulsion	643.92949104	Eh
Electronic Energy	-1425.97668269	Eh
One Electron Energy	-2353.86907338	Eh
Two Electron Energy	927.89239068	Eh
Potential Energy	-1559.39752554	Eh
Kinetic Energy	777.35033388	Eh
Virial Ratio	2.00604214

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.30981	-0.02921	-0.33902
y	-0.34077	0.36380	0.02303
z	3.64145	-2.94021	0.70124
μ [Debye]			1.98065

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04719166	Eh
Dispersion correction	-0.00717328	Eh
Final Single Point Energy	-781.98345067	Eh
Nuclear Repulsion	643.92949104	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF85_orca
B	0.147052	-0.005811	-0.371129
F	-0.385610	-0.901607	0.538888
F	-0.862078	0.495270	-1.232051
F	0.801650	1.017009	0.256458
O	1.095699	-0.773698	-1.271268
H	-2.192316	1.171005	-0.673117
H	2.144409	-0.914262	-0.915235
H	3.103911	-3.827841	1.133400
H	-3.632620	4.528813	0.004223
H	-3.481570	-0.576775	2.098252
O	3.347992	-1.072614	-0.503655
H	3.657401	-0.325486	0.018931
O	-2.965285	1.473801	-0.128520
H	-2.921860	2.479213	0.033760
H	3.516029	-1.906377	0.018455
H	-2.959749	0.914401	0.749878
O	-2.864725	3.978115	0.179474
H	-2.316495	4.436920	0.821406
O	3.806513	-3.217581	0.896676
H	4.580205	-3.751282	0.698118
O	-2.788291	0.064200	1.913611
H	-1.961371	-0.428897	1.817227
H	1.064933	-0.520643	-2.201558

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.383586
B1	F4	1.366940
B1	O5	1.516520
B1	F3	1.417961
O5	H7	1.116383
O5	H23	0.964584
H6	O13	0.992851
H7	O11	1.281829
H8	O19	0.960263
H9	O17	0.961064
H10	O21	0.962069
O11	H15	0.997996
O11	H12	0.962824
O13	H14	1.019350
O13	H16	1.041413
O17	H18	0.960799
O19	H20	0.960657
O21	H22	0.967590

Total SCF energy

	Value	Units
Total Energy	-782.04717455	Eh
Nuclear Repulsion	643.81269677	Eh
Electronic Energy	-1425.85987132	Eh
One Electron Energy	-2353.64850148	Eh
Two Electron Energy	927.78863016	Eh
Potential Energy	-1559.39440550	Eh
Kinetic Energy	777.34723095	Eh
Virial Ratio	2.00604613

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.31443	-0.03375	-0.34818
y	-0.34729	0.37065	0.02336
z	3.65170	-2.95008	0.70162
μ [Debye]			1.99177

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04717455	Eh
Dispersion correction	-0.00716993	Eh
Final Single Point Energy	-781.98346302	Eh
Nuclear Repulsion	643.81269677	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF85_orca
B	0.147331	-0.003887	-0.372094
F	-0.388724	-0.898769	0.536811
F	-0.859266	0.498800	-1.234931
F	0.801832	1.017718	0.256548
O	1.096798	-0.773788	-1.269413
H	-2.191004	1.171304	-0.673193
H	2.145473	-0.914625	-0.913016
H	3.105709	-3.829231	1.133563
H	-3.636347	4.527522	-0.002752
H	-3.483957	-0.574291	2.100797
O	3.350547	-1.072657	-0.501505
H	3.660095	-0.325503	0.022232
O	-2.963494	1.473748	-0.127693
H	-2.919136	2.479149	0.034715
H	3.518359	-1.907157	0.019568
H	-2.959198	0.913469	0.750526
O	-2.868736	3.978250	0.179388
H	-2.324622	4.440203	0.822827
O	3.809272	-3.221356	0.893655
H	4.579819	-3.757673	0.689408
O	-2.789790	0.066049	1.916129
H	-1.962953	-0.427440	1.821276
H	1.065794	-0.523997	-2.200535

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.383574
B1	F4	1.366470
B1	O5	1.516383
B1	F3	1.417893
O5	H7	1.116500
O5	H23	0.964544
H6	O13	0.992866
H7	O11	1.283167
H8	O19	0.960244
H9	O17	0.961302
H10	O21	0.962292
O11	H15	0.998032
O11	H12	0.963514
O13	H14	1.019399
O13	H16	1.041729
O17	H18	0.960976
O19	H20	0.960779
O21	H22	0.967568

Total SCF energy

	Value	Units
Total Energy	-782.04717556	Eh
Nuclear Repulsion	643.67910796	Eh
Electronic Energy	-1425.72628352	Eh
One Electron Energy	-2353.38799890	Eh
Two Electron Energy	927.66171539	Eh
Potential Energy	-1559.38937188	Eh
Kinetic Energy	777.34219633	Eh
Virial Ratio	2.00605265

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.31921	-0.03639	-0.35560
y	-0.36772	0.38597	0.01825
z	3.66022	-2.95945	0.70077
μ [Debye]			1.99797

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04717556	Eh
Dispersion correction	-0.0071668	Eh
Final Single Point Energy	-781.9834741	Eh
Nuclear Repulsion	643.67910796	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF85_orca
B	0.148882	-0.000677	-0.372427
F	-0.391123	-0.893934	0.535864
F	-0.854616	0.503451	-1.238193
F	0.804072	1.019749	0.256670
O	1.099162	-0.773845	-1.266218
H	-2.187713	1.172650	-0.672068
H	2.147710	-0.913725	-0.910633
H	3.108855	-3.831675	1.134585
H	-3.641647	4.525402	-0.014929
H	-3.488014	-0.570059	2.103527
O	3.353563	-1.072439	-0.497757
H	3.662318	-0.326764	0.028310
O	-2.960668	1.473299	-0.126332
H	-2.919024	2.479060	0.034911
H	3.522270	-1.908619	0.020321
H	-2.956919	0.913901	0.752734
O	-2.875017	3.978400	0.178147
H	-2.338878	4.444153	0.825597
O	3.813640	-3.227709	0.888320
H	4.578415	-3.768396	0.673681
O	-2.792432	0.068976	1.919747
H	-1.966007	-0.425576	1.827479
H	1.066934	-0.529841	-2.198856

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.383657
B1	F4	1.366128
B1	O5	1.516471
B1	F3	1.417993
O5	H7	1.116002
O5	H23	0.964567
H6	O13	0.992813
H7	O11	1.284421
H8	O19	0.960283
H9	O17	0.961359
H10	O21	0.962276
O11	H15	0.998030
O11	H12	0.963383
O13	H14	1.019455
O13	H16	1.041968
O17	H18	0.961022
O19	H20	0.960881
O21	H22	0.967509

Total SCF energy

	Value	Units
Total Energy	-782.04714851	Eh
Nuclear Repulsion	643.47588396	Eh
Electronic Energy	-1425.52303247	Eh
One Electron Energy	-2352.99023069	Eh
Two Electron Energy	927.46719822	Eh
Potential Energy	-1559.38891672	Eh
Kinetic Energy	777.34176822	Eh
Virial Ratio	2.00605317

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.34107	-0.03306	-0.37413
y	-0.40055	0.41148	0.01092
z	3.66346	-2.96591	0.69754
μ [Debye]			2.01214

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04714851	Eh
Dispersion correction	-0.00716234	Eh
Final Single Point Energy	-781.98348453	Eh
Nuclear Repulsion	643.47588396	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF85_orca
B	0.151076	0.002367	-0.371038
F	-0.392736	-0.888922	0.536973
F	-0.849908	0.508542	-1.238899
F	0.808079	1.021314	0.258388
O	1.100843	-0.774251	-1.262882
H	-2.184187	1.174157	-0.671049
H	2.148453	-0.913757	-0.907090
H	3.113025	-3.833759	1.135967
H	-3.646473	4.523342	-0.025954
H	-3.490689	-0.565594	2.105479
O	3.355333	-1.072916	-0.495361
H	3.663425	-0.329177	0.033410
O	-2.958640	1.472927	-0.126528
H	-2.920659	2.478883	0.034233
H	3.524927	-1.910716	0.019519
H	-2.956455	0.914002	0.752924
O	-2.881027	3.978359	0.176590
H	-2.352754	4.446574	0.828559
O	3.818408	-3.233575	0.882150
H	4.577682	-3.778277	0.658991
O	-2.794378	0.072699	1.922241
H	-1.968179	-0.422619	1.832413
H	1.068563	-0.533868	-2.196411

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.383695
B1	F4	1.366046
B1	O5	1.516766
B1	F3	1.418226
O5	H7	1.115140
O5	H23	0.964522
H6	O13	0.992746
H7	O11	1.285073
H8	O19	0.960317
H9	O17	0.961217
H10	O21	0.962207
O11	H15	0.997884
O11	H12	0.963155
O13	H14	1.019428
O13	H16	1.042035
O17	H18	0.960917
O19	H20	0.960727
O21	H22	0.967478

Total SCF energy

	Value	Units
Total Energy	-782.04713302	Eh
Nuclear Repulsion	643.33075518	Eh
Electronic Energy	-1425.37788820	Eh
One Electron Energy	-2352.70194647	Eh
Two Electron Energy	927.32405827	Eh
Potential Energy	-1559.39050244	Eh
Kinetic Energy	777.34336942	Eh
Virial Ratio	2.00605108

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.36926	-0.02287	-0.39212
y	-0.43364	0.43636	0.00272
z	3.65421	-2.95900	0.69520
μ [Debye]			2.02879

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04713302	Eh
Dispersion correction	-0.0071597	Eh
Final Single Point Energy	-781.98348957	Eh
Nuclear Repulsion	643.33075518	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF85_orca
B	0.154400	0.005652	-0.367467
F	-0.391552	-0.883549	0.541166
F	-0.845426	0.513846	-1.235962
F	0.814529	1.023025	0.261190
O	1.101920	-0.774676	-1.259225
H	-2.181116	1.174833	-0.670071
H	2.149323	-0.913542	-0.905214
H	3.119578	-3.837019	1.138382
H	-3.652547	4.521445	-0.038733
H	-3.493181	-0.561493	2.105962
O	3.356477	-1.074214	-0.492565
H	3.663985	-0.333198	0.039841
O	-2.957343	1.473052	-0.127661
H	-2.922435	2.479308	0.031285
H	3.526954	-1.914170	0.018143
H	-2.955781	0.916729	0.753322
O	-2.888346	3.978853	0.173759
H	-2.370094	4.448475	0.832627
O	3.824758	-3.240877	0.874693
H	4.577726	-3.789850	0.641298
O	-2.796939	0.077147	1.924199
H	-1.970317	-0.417849	1.837017
H	1.069117	-0.536255	-2.193188

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.383603
B1	F4	1.366026
B1	O5	1.517214
B1	F3	1.418519
O5	H7	1.114298
O5	H23	0.964473
H6	O13	0.992810
H7	O11	1.285813
H8	O19	0.960310
H9	O17	0.961021
H10	O21	0.962108
O11	H15	0.997703
O11	H12	0.962872
O13	H14	1.019330
O13	H16	1.041935
O17	H18	0.960852
O19	H20	0.960628
O21	H22	0.967433

Total SCF energy

	Value	Units
Total Energy	-782.04711193	Eh
Nuclear Repulsion	643.16261673	Eh
Electronic Energy	-1425.20972866	Eh
One Electron Energy	-2352.36386914	Eh
Two Electron Energy	927.15414049	Eh
Potential Energy	-1559.39234930	Eh
Kinetic Energy	777.34523738	Eh
Virial Ratio	2.00604863

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.40989	-0.00312	-0.41301
y	-0.46839	0.46300	-0.00539
z	3.62424	-2.93605	0.68818
μ [Debye]			2.04010

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04711193	Eh
Dispersion correction	-0.00715698	Eh
Final Single Point Energy	-781.98348968	Eh
Nuclear Repulsion	643.16261673	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF85_orca
B	0.154400	0.005652	-0.367467
F	-0.391552	-0.883549	0.541166
F	-0.845426	0.513846	-1.235962
F	0.814529	1.023025	0.261190
O	1.101920	-0.774676	-1.259225
H	-2.181116	1.174833	-0.670071
H	2.149323	-0.913542	-0.905214
H	3.119578	-3.837019	1.138382
H	-3.652547	4.521445	-0.038733
H	-3.493181	-0.561493	2.105962
O	3.356477	-1.074214	-0.492565
H	3.663985	-0.333198	0.039841
O	-2.957343	1.473052	-0.127661
H	-2.922435	2.479308	0.031285
H	3.526954	-1.914170	0.018143
H	-2.955781	0.916729	0.753322
O	-2.888346	3.978853	0.173759
H	-2.370094	4.448475	0.832627
O	3.824758	-3.240877	0.874693
H	4.577726	-3.789850	0.641298
O	-2.796939	0.077147	1.924199
H	-1.970317	-0.417849	1.837017
H	1.069117	-0.536255	-2.193188

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.383603
B1	F4	1.366026
B1	O5	1.517214
B1	F3	1.418519
O5	H7	1.114298
O5	H23	0.964473
H6	O13	0.992810
H7	O11	1.285813
H8	O19	0.960310
H9	O17	0.961021
H10	O21	0.962108
O11	H15	0.997703
O11	H12	0.962872
O13	H14	1.019330
O13	H16	1.041935
O17	H18	0.960852
O19	H20	0.960628
O21	H22	0.967433

Total SCF energy

	Value	Units
Total Energy	-782.04710200	Eh
Nuclear Repulsion	643.16261673	Eh
Electronic Energy	-1425.20971872	Eh
One Electron Energy	-2352.36338100	Eh
Two Electron Energy	927.15366228	Eh
Potential Energy	-1559.39173196	Eh
Kinetic Energy	777.34462996	Eh
Virial Ratio	2.00604940

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.40989	-0.00316	-0.41305
y	-0.46839	0.46298	-0.00541
z	3.62424	-2.93612	0.68812
μ [Debye]			2.04002

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.047102	Eh
Dispersion correction	-0.00715698	Eh
Final Single Point Energy	-781.98347975	Eh
Nuclear Repulsion	643.16261673	Eh

Report data

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GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

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

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

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

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

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

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

Total SCF energy

Population analysis

Mulliken atomic charges