/6H2O/6Agua-BF3/basicity/gas CONF43

Title:	/6H2O/6Agua-BF3/basicity/gas CONF43_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498432
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 CONF43_orca
B	0.042343	-0.651871	0.393841
F	-0.983521	-1.270111	-0.287109
F	0.184560	0.685930	-0.035803
F	-0.160856	-0.706345	1.758430
O	1.365254	-1.307898	0.074669
H	-1.218049	1.585795	0.177836
H	1.959390	-1.014984	-0.825724
H	5.813529	-0.139182	-1.906608
H	-2.211106	1.580442	3.535696
H	-4.555342	0.521393	-1.107625
O	2.679020	-0.722927	-1.845998
H	2.242932	-0.151241	-2.485619
O	-2.137334	1.826491	0.447034
H	-2.249504	1.536380	1.441481
H	3.587928	-0.351422	-1.667815
H	-2.784891	1.299243	-0.158350
O	-2.327401	0.989333	2.786044
H	-1.685698	0.273085	2.878707
O	5.058484	0.259303	-1.466403
H	5.378933	0.632345	-0.641547
O	-3.596439	0.462770	-1.068759
H	-3.353872	-0.468397	-1.104334
H	1.382196	-2.262738	0.215426

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	F4	1.380710
B1	O5	1.510740
B1	F3	1.412279
B1	F2	1.377792
O5	H23	0.965308
O5	H7	1.117812
H6	O13	0.987667
H7	O11	1.282234
H8	O19	0.960554
H9	O17	0.961724
H10	O21	0.961479
O11	H15	0.997937
O11	H12	0.962347
O13	H14	1.041956
O13	H16	1.031412
O17	H18	0.966116
O19	H20	0.960331
O21	H22	0.962900

Total SCF energy

	Value	Units
Total Energy	-782.04788736	Eh
Nuclear Repulsion	656.34927452	Eh
Electronic Energy	-1438.39716188	Eh
One Electron Energy	-2378.38616664	Eh
Two Electron Energy	939.98900476	Eh
Potential Energy	-1559.37178046	Eh
Kinetic Energy	777.32389310	Eh
Virial Ratio	2.00607725

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.97659	-2.14215	0.83444
y	4.78054	-4.39573	0.38482
z	-3.81807	3.55195	-0.26613
μ [Debye]			2.43164

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04788736	Eh
Dispersion correction	-0.00747923	Eh
Final Single Point Energy	-781.98371494	Eh
Nuclear Repulsion	656.34927452	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF43_orca
B	0.041921	-0.649634	0.395285
F	-0.983623	-1.268675	-0.285053
F	0.185463	0.687376	-0.035441
F	-0.160874	-0.703655	1.759486
O	1.364859	-1.306883	0.076268
H	-1.217128	1.588575	0.177844
H	1.959432	-1.013462	-0.823335
H	5.811809	-0.140801	-1.906986
H	-2.215760	1.577807	3.535076
H	-4.553449	0.517103	-1.104536
O	2.676994	-0.723059	-1.845670
H	2.240332	-0.152593	-2.485915
O	-2.136639	1.827115	0.447479
H	-2.248170	1.534829	1.441290
H	3.586466	-0.352395	-1.669058
H	-2.783513	1.299383	-0.158179
O	-2.328158	0.986070	2.784814
H	-1.684722	0.271241	2.879303
O	5.056796	0.258595	-1.467833
H	5.378571	0.631939	-0.644083
O	-3.594309	0.463680	-1.069499
H	-3.346374	-0.465588	-1.110716
H	1.380632	-2.261567	0.216927

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	F4	1.380249
B1	O5	1.511262
B1	F3	1.411993
B1	F2	1.377611
O5	H23	0.965119
O5	H7	1.117541
H6	O13	0.987474
H7	O11	1.282341
H8	O19	0.960426
H9	O17	0.962122
H10	O21	0.961265
O11	H15	0.997859
O11	H12	0.962299
O13	H14	1.041888
O13	H16	1.031392
O17	H18	0.966395
O19	H20	0.959942
O21	H22	0.962658

Total SCF energy

	Value	Units
Total Energy	-782.04794173	Eh
Nuclear Repulsion	656.51081387	Eh
Electronic Energy	-1438.55875560	Eh
One Electron Energy	-2378.70246081	Eh
Two Electron Energy	940.14370521	Eh
Potential Energy	-1559.37489692	Eh
Kinetic Energy	777.32695519	Eh
Virial Ratio	2.00607336

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.97875	-2.14312	0.83563
y	4.76291	-4.38193	0.38099
z	-3.82908	3.56175	-0.26733
μ [Debye]			2.43122

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04794173	Eh
Dispersion correction	-0.00748275	Eh
Final Single Point Energy	-781.98372428	Eh
Nuclear Repulsion	656.51081387	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF43_orca
B	0.042644	-0.644891	0.398589
F	-0.983883	-1.264861	-0.279172
F	0.187671	0.690403	-0.035239
F	-0.158280	-0.696460	1.762547
O	1.364911	-1.305584	0.079120
H	-1.215145	1.595061	0.180557
H	1.955686	-1.015447	-0.823227
H	5.808243	-0.145692	-1.908970
H	-2.225413	1.571455	3.534142
H	-4.547682	0.507096	-1.098247
O	2.673058	-0.722727	-1.845580
H	2.234588	-0.155289	-2.487135
O	-2.135739	1.829473	0.449137
H	-2.249226	1.531297	1.441110
H	3.581551	-0.349972	-1.669454
H	-2.779956	1.302218	-0.159994
O	-2.331515	0.979683	2.782824
H	-1.685293	0.267458	2.879402
O	5.053934	0.256442	-1.471066
H	5.378521	0.631131	-0.649101
O	-3.587608	0.465171	-1.072162
H	-3.328280	-0.460585	-1.121745
H	1.377769	-2.259975	0.221135

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	F4	1.379642
B1	O5	1.512272
B1	F3	1.411471
B1	F2	1.377491
O5	H23	0.964985
O5	H7	1.116882
H6	O13	0.987207
H7	O11	1.282776
H8	O19	0.960445
H9	O17	0.962253
H10	O21	0.961343
O11	H15	0.997660
O11	H12	0.962203
O13	H14	1.042017
O13	H16	1.031530
O17	H18	0.966537
O19	H20	0.959883
O21	H22	0.962670

Total SCF energy

	Value	Units
Total Energy	-782.04801866	Eh
Nuclear Repulsion	656.77365110	Eh
Electronic Energy	-1438.82166975	Eh
One Electron Energy	-2379.21639505	Eh
Two Electron Energy	940.39472529	Eh
Potential Energy	-1559.37819752	Eh
Kinetic Energy	777.33017886	Eh
Virial Ratio	2.00606929

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.96883	-2.13775	0.83108
y	4.71901	-4.35025	0.36876
z	-3.85599	3.58708	-0.26891
μ [Debye]			2.41000

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04801866	Eh
Dispersion correction	-0.00748907	Eh
Final Single Point Energy	-781.98372928	Eh
Nuclear Repulsion	656.7736511	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF43_orca
B	0.044481	-0.637002	0.404084
F	-0.983448	-1.256918	-0.272137
F	0.191933	0.696197	-0.032849
F	-0.154624	-0.686145	1.767967
O	1.365621	-1.302733	0.085171
H	-1.212719	1.607477	0.185545
H	1.953803	-1.014224	-0.817981
H	5.801354	-0.155265	-1.913738
H	-2.245872	1.558690	3.534125
H	-4.535490	0.487378	-1.086397
O	2.665381	-0.724495	-1.846562
H	2.224309	-0.159571	-2.488434
O	-2.135087	1.834883	0.452891
H	-2.249528	1.529913	1.443176
H	3.575039	-0.352793	-1.675113
H	-2.774660	1.305196	-0.159677
O	-2.340963	0.969489	2.779512
H	-1.690538	0.261585	2.878315
O	5.048372	0.253253	-1.478994
H	5.375483	0.630550	-0.658809
O	-3.573611	0.468288	-1.078522
H	-3.292857	-0.451091	-1.141560
H	1.374179	-2.257247	0.227467

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	F4	1.379215
B1	O5	1.513378
B1	F3	1.410699
B1	F2	1.377755
O5	H23	0.965100
O5	H7	1.115741
H6	O13	0.986889
H7	O11	1.283848
H8	O19	0.960662
H9	O17	0.962102
H10	O21	0.962101
O11	H15	0.997514
O11	H12	0.962124
O13	H14	1.042482
O13	H16	1.031921
O17	H18	0.966407
O19	H20	0.960239
O21	H22	0.963356

Total SCF energy

	Value	Units
Total Energy	-782.04812232	Eh
Nuclear Repulsion	657.11940980	Eh
Electronic Energy	-1439.16753212	Eh
One Electron Energy	-2379.88896708	Eh
Two Electron Energy	940.72143496	Eh
Potential Energy	-1559.37596149	Eh
Kinetic Energy	777.32783917	Eh
Virial Ratio	2.00607245

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.95402	-2.12398	0.83004
y	4.64186	-4.29764	0.34422
z	-3.89424	3.63132	-0.26291
μ [Debye]			2.37977

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04812232	Eh
Dispersion correction	-0.0074993	Eh
Final Single Point Energy	-781.983735	Eh
Nuclear Repulsion	657.1194098	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF43_orca
B	0.045505	-0.635395	0.405495
F	-0.982677	-1.254982	-0.271203
F	0.193276	0.697653	-0.031455
F	-0.153934	-0.684439	1.769571
O	1.366067	-1.301838	0.086753
H	-1.212465	1.610932	0.188655
H	1.953252	-1.014189	-0.817106
H	5.799693	-0.158210	-1.915782
H	-2.252372	1.554941	3.535217
H	-4.529943	0.481764	-1.084144
O	2.663672	-0.725590	-1.847425
H	2.222101	-0.160404	-2.488725
O	-2.135434	1.837147	0.454416
H	-2.252145	1.530378	1.444045
H	3.573556	-0.353899	-1.677116
H	-2.772895	1.307613	-0.160872
O	-2.344830	0.967573	2.778860
H	-1.693761	0.260263	2.877472
O	5.047221	0.251984	-1.481875
H	5.373820	0.630647	-0.662205
O	-3.568303	0.468714	-1.080597
H	-3.283023	-0.448861	-1.143536
H	1.374177	-2.256383	0.229038

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	F4	1.379451
B1	O5	1.513151
B1	F3	1.410595
B1	F2	1.378030
O5	H23	0.965125
O5	H7	1.115567
H6	O13	0.986749
H7	O11	1.284345
H8	O19	0.960598
H9	O17	0.962094
H10	O21	0.961735
O11	H15	0.997521
O11	H12	0.962126
O13	H14	1.042638
O13	H16	1.032154
O17	H18	0.966386
O19	H20	0.960162
O21	H22	0.962959

Total SCF energy

	Value	Units
Total Energy	-782.04813256	Eh
Nuclear Repulsion	657.15990048	Eh
Electronic Energy	-1439.20803303	Eh
One Electron Energy	-2379.96297487	Eh
Two Electron Energy	940.75494184	Eh
Potential Energy	-1559.37605433	Eh
Kinetic Energy	777.32792177	Eh
Virial Ratio	2.00607235

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.94626	-2.11764	0.82863
y	4.62548	-4.28657	0.33890
z	-3.90254	3.64376	-0.25878
μ [Debye]			2.36871

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04813256	Eh
Dispersion correction	-0.00750123	Eh
Final Single Point Energy	-781.98374174	Eh
Nuclear Repulsion	657.15990048	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF43_orca
B	0.048965	-0.631421	0.409795
F	-0.979924	-1.249678	-0.269066
F	0.197011	0.702019	-0.025168
F	-0.152964	-0.681672	1.774453
O	1.367657	-1.298488	0.091284
H	-1.212636	1.621944	0.197566
H	1.950420	-1.015132	-0.816496
H	5.795443	-0.166275	-1.924315
H	-2.274379	1.543207	3.540437
H	-4.510645	0.465457	-1.081045
O	2.659280	-0.729734	-1.850622
H	2.216957	-0.162463	-2.489677
O	-2.136931	1.844923	0.459504
H	-2.257241	1.537107	1.448705
H	3.569623	-0.357777	-1.683003
H	-2.768360	1.311954	-0.160123
O	-2.359691	0.963834	2.777069
H	-1.708662	0.256288	2.874214
O	5.044182	0.247141	-1.491995
H	5.368142	0.630905	-0.673960
O	-3.549910	0.469634	-1.087035
H	-3.251925	-0.443338	-1.147238
H	1.376146	-2.253005	0.234207

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	F4	1.380432
B1	O5	1.511746
B1	F3	1.410380
B1	F2	1.379024
O5	H23	0.965195
O5	H7	1.115333
H6	O13	0.986231
H7	O11	1.285827
H8	O19	0.960316
H9	O17	0.962124
H10	O21	0.960763
O11	H15	0.997583
O11	H12	0.962204
O13	H14	1.042950
O13	H16	1.032810
O17	H18	0.966384
O19	H20	0.959899
O21	H22	0.962256

Total SCF energy

	Value	Units
Total Energy	-782.04812786	Eh
Nuclear Repulsion	657.21149605	Eh
Electronic Energy	-1439.25962391	Eh
One Electron Energy	-2380.05015323	Eh
Two Electron Energy	940.79052932	Eh
Potential Energy	-1559.37704888	Eh
Kinetic Energy	777.32892102	Eh
Virial Ratio	2.00607106

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.92451	-2.09728	0.82724
y	4.58370	-4.25895	0.32475
z	-3.92870	3.68372	-0.24498
μ [Debye]			2.34314

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04812786	Eh
Dispersion correction	-0.00750566	Eh
Final Single Point Energy	-781.98375152	Eh
Nuclear Repulsion	657.21149605	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF43_orca
B	0.050357	-0.626396	0.414358
F	-0.978712	-1.243542	-0.266302
F	0.200139	0.706884	-0.018864
F	-0.153728	-0.678252	1.778704
O	1.368291	-1.294667	0.096267
H	-1.211270	1.633322	0.207009
H	1.948836	-1.013639	-0.813266
H	5.791308	-0.173645	-1.931875
H	-2.293545	1.532220	3.543442
H	-4.496008	0.447188	-1.074392
O	2.653956	-0.733307	-1.852304
H	2.210815	-0.165448	-2.490340
O	-2.137574	1.852123	0.464117
H	-2.265228	1.536962	1.450542
H	3.565832	-0.363107	-1.688751
H	-2.762630	1.320468	-0.164126
O	-2.370780	0.957729	2.775393
H	-1.718035	0.251704	2.872725
O	5.040390	0.242616	-1.501623
H	5.364137	0.630789	-0.685490
O	-3.534352	0.471263	-1.091827
H	-3.218115	-0.436679	-1.155918
H	1.376475	-2.249145	0.240013

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	F4	1.380500
B1	O5	1.511528
B1	F3	1.409876
B1	F2	1.379547
O5	H23	0.965276
O5	H7	1.115015
H6	O13	0.985909
H7	O11	1.286616
H8	O19	0.960348
H9	O17	0.962239
H10	O21	0.962115
O11	H15	0.997655
O11	H12	0.962251
O13	H14	1.043387
O13	H16	1.033461
O17	H18	0.966448
O19	H20	0.959981
O21	H22	0.963573

Total SCF energy

	Value	Units
Total Energy	-782.04818830	Eh
Nuclear Repulsion	657.36813037	Eh
Electronic Energy	-1439.41631867	Eh
One Electron Energy	-2380.35316421	Eh
Two Electron Energy	940.93684554	Eh
Potential Energy	-1559.36990271	Eh
Kinetic Energy	777.32171441	Eh
Virial Ratio	2.00608046

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.91939	-2.08677	0.83261
y	4.53563	-4.22546	0.31017
z	-3.96170	3.72136	-0.24035
μ [Debye]			2.33958

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.0481883	Eh
Dispersion correction	-0.00751206	Eh
Final Single Point Energy	-781.9837506	Eh
Nuclear Repulsion	657.36813037	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF43_orca
B	0.049073	-0.626271	0.414347
F	-0.979504	-1.242870	-0.267223
F	0.199313	0.707417	-0.017263
F	-0.155832	-0.679963	1.778112
O	1.367751	-1.293878	0.096237
H	-1.211120	1.633731	0.206709
H	1.948853	-1.012925	-0.813217
H	5.792172	-0.172852	-1.933000
H	-2.293663	1.532187	3.543317
H	-4.494922	0.449156	-1.078556
O	2.654106	-0.733240	-1.851530
H	2.211263	-0.165957	-2.490275
O	-2.137578	1.851856	0.464031
H	-2.263669	1.537435	1.450598
H	3.566272	-0.363550	-1.688269
H	-2.762744	1.318508	-0.162308
O	-2.370609	0.957734	2.775542
H	-1.718233	0.251517	2.873358
O	5.040605	0.242229	-1.502461
H	5.365389	0.630870	-0.686760
O	-3.533833	0.470420	-1.091363
H	-3.219276	-0.437891	-1.153509
H	1.376747	-2.248220	0.240978

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	F4	1.380117
B1	O5	1.511888
B1	F3	1.409817
B1	F2	1.379385
O5	H23	0.965298
O5	H7	1.115222
H6	O13	0.985960
H7	O11	1.285962
H8	O19	0.960473
H9	O17	0.961975
H10	O21	0.961410
O11	H15	0.997683
O11	H12	0.962245
O13	H14	1.043108
O13	H16	1.033244
O17	H18	0.966388
O19	H20	0.960153
O21	H22	0.963243

Total SCF energy

	Value	Units
Total Energy	-782.04820262	Eh
Nuclear Repulsion	657.42695732	Eh
Electronic Energy	-1439.47515994	Eh
One Electron Energy	-2380.46975261	Eh
Two Electron Energy	940.99459267	Eh
Potential Energy	-1559.37332379	Eh
Kinetic Energy	777.32512117	Eh
Virial Ratio	2.00607607

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.93159	-2.09409	0.83750
y	4.53781	-4.22477	0.31303
z	-3.96264	3.71971	-0.24293
μ [Debye]			2.35498

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04820262	Eh
Dispersion correction	-0.00751293	Eh
Final Single Point Energy	-781.983754	Eh
Nuclear Repulsion	657.42695732	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF43_orca
B	0.049073	-0.626271	0.414347
F	-0.979504	-1.242870	-0.267223
F	0.199313	0.707417	-0.017263
F	-0.155832	-0.679963	1.778112
O	1.367751	-1.293878	0.096237
H	-1.211120	1.633731	0.206709
H	1.948853	-1.012925	-0.813217
H	5.792172	-0.172852	-1.933000
H	-2.293663	1.532187	3.543317
H	-4.494922	0.449156	-1.078556
O	2.654106	-0.733240	-1.851530
H	2.211263	-0.165957	-2.490275
O	-2.137578	1.851856	0.464031
H	-2.263669	1.537435	1.450598
H	3.566272	-0.363550	-1.688269
H	-2.762744	1.318508	-0.162308
O	-2.370609	0.957734	2.775542
H	-1.718233	0.251517	2.873358
O	5.040605	0.242229	-1.502461
H	5.365389	0.630870	-0.686760
O	-3.533833	0.470420	-1.091363
H	-3.219276	-0.437891	-1.153509
H	1.376747	-2.248220	0.240978

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	F4	1.380117
B1	O5	1.511888
B1	F3	1.409817
B1	F2	1.379385
O5	H23	0.965298
O5	H7	1.115222
H6	O13	0.985960
H7	O11	1.285962
H8	O19	0.960473
H9	O17	0.961975
H10	O21	0.961410
O11	H15	0.997683
O11	H12	0.962245
O13	H14	1.043108
O13	H16	1.033244
O17	H18	0.966388
O19	H20	0.960153
O21	H22	0.963243

Total SCF energy

	Value	Units
Total Energy	-782.04821122	Eh
Nuclear Repulsion	657.42695732	Eh
Electronic Energy	-1439.47516854	Eh
One Electron Energy	-2380.47015087	Eh
Two Electron Energy	940.99498232	Eh
Potential Energy	-1559.37388346	Eh
Kinetic Energy	777.32567224	Eh
Virial Ratio	2.00607537

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.93159	-2.09408	0.83750
y	4.53781	-4.22480	0.31300
z	-3.96264	3.71971	-0.24293
μ [Debye]			2.35497

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04821122	Eh
Dispersion correction	-0.00751293	Eh
Final Single Point Energy	-781.9837626	Eh
Nuclear Repulsion	657.42695732	Eh

Report data

This HTML file

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