/6H2O/6Agua-BF3/basicity/gas CONF49

Title:	/6H2O/6Agua-BF3/basicity/gas CONF49_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498438
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 )

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF49_orca
B	0.442984	-0.439935	-0.020059
F	-0.820798	-0.468032	-0.682052
F	1.123197	0.702610	-0.359970
F	0.216787	-0.537057	1.348594
O	1.235609	-1.611140	-0.483073
H	-1.971932	0.477738	-0.254033
H	2.320271	-1.500569	-0.971863
H	4.907371	1.222516	-0.434796
H	-0.971227	0.705186	2.535846
H	-5.683741	1.008635	-0.398245
O	3.405327	-1.368846	-1.437726
H	3.431572	-1.541556	-2.385426
O	-2.648244	1.056584	0.197975
H	-2.389711	1.125901	1.201642
H	3.764926	-0.434323	-1.266342
H	-3.598888	0.733120	0.048287
O	-1.814995	1.176534	2.544766
H	-2.311166	0.862269	3.305866
O	4.170595	1.021276	-1.018262
H	3.421553	1.550692	-0.725249
O	-5.063642	0.331068	-0.113909
H	-5.325845	-0.486262	-0.544725
H	1.091507	-2.429859	0.002810

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	1.390615
B1	F3	1.372457
B1	O5	1.488072
B1	F2	1.426944
O5	H7	1.194836
O5	H23	0.962885
H6	O13	0.998385
H7	O11	1.188161
H8	O19	0.961129
H9	O17	0.966537
H10	O21	0.961492
O11	H12	0.963666
O11	H15	1.015882
O13	H16	1.015263
O13	H14	1.038745
O17	H18	0.961364
O19	H20	0.962913
O21	H22	0.960407

Total SCF energy

	Value	Units
Total Energy	-782.04903151	Eh
Nuclear Repulsion	651.80264347	Eh
Electronic Energy	-1433.85167497	Eh
One Electron Energy	-2369.54396770	Eh
Two Electron Energy	935.69229273	Eh
Potential Energy	-1559.38125265	Eh
Kinetic Energy	777.33222114	Eh
Virial Ratio	2.00606795

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.93020	2.51107	-1.41914
y	1.81115	-2.28346	-0.47231
z	-0.20426	0.24829	0.04403
μ [Debye]			3.80333

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04903151	Eh
Dispersion correction	-0.00738594	Eh
Final Single Point Energy	-781.98391183	Eh
Nuclear Repulsion	651.80264347	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF49_orca
B	0.442610	-0.439130	-0.019913
F	-0.821160	-0.466411	-0.681025
F	1.123759	0.702651	-0.360697
F	0.218277	-0.535320	1.348757
O	1.233699	-1.612328	-0.484209
H	-1.971222	0.479660	-0.253493
H	2.319758	-1.502500	-0.970799
H	4.907659	1.221029	-0.436515
H	-0.971123	0.705587	2.537539
H	-5.682832	1.006669	-0.400977
O	3.403744	-1.368852	-1.438037
H	3.428973	-1.539667	-2.386336
O	-2.647892	1.058448	0.198244
H	-2.389552	1.127840	1.201809
H	3.763464	-0.434452	-1.265852
H	-3.598031	0.733585	0.049144
O	-1.815513	1.175770	2.545916
H	-2.312056	0.861055	3.306580
O	4.169919	1.020917	-1.019057
H	3.422378	1.550855	-0.723955
O	-5.062437	0.329835	-0.114598
H	-5.322460	-0.488773	-0.546135
H	1.091637	-2.429942	0.003990

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	1.390264
B1	F3	1.372502
B1	O5	1.489223
B1	F2	1.426509
O5	H7	1.195139
O5	H23	0.962815
H6	O13	0.998471
H7	O11	1.187939
H8	O19	0.961072
H9	O17	0.966507
H10	O21	0.961773
O11	H12	0.963891
O11	H15	1.015948
O13	H16	1.015151
O13	H14	1.038604
O17	H18	0.961359
O19	H20	0.962672
O21	H22	0.961226

Total SCF energy

	Value	Units
Total Energy	-782.04903555	Eh
Nuclear Repulsion	651.81537941	Eh
Electronic Energy	-1433.86441496	Eh
One Electron Energy	-2369.56887362	Eh
Two Electron Energy	935.70445866	Eh
Potential Energy	-1559.37956116	Eh
Kinetic Energy	777.33052561	Eh
Virial Ratio	2.00607015

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.92875	2.51217	-1.41658
y	1.80282	-2.27486	-0.47204
z	-0.20305	0.24985	0.04680
μ [Debye]			3.79717

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04903555	Eh
Dispersion correction	-0.00738612	Eh
Final Single Point Energy	-781.98392245	Eh
Nuclear Repulsion	651.81537941	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF49_orca
B	0.440452	-0.436172	-0.019053
F	-0.823990	-0.460704	-0.675843
F	1.124690	0.702954	-0.363171
F	0.224434	-0.530210	1.349824
O	1.225666	-1.615560	-0.489442
H	-1.968106	0.488687	-0.251048
H	2.313344	-1.502512	-0.973964
H	4.909589	1.215025	-0.442056
H	-0.971999	0.707872	2.545178
H	-5.679189	0.996249	-0.411741
O	3.397658	-1.370077	-1.438292
H	3.421811	-1.537011	-2.387739
O	-2.645956	1.066805	0.200482
H	-2.390998	1.129639	1.204646
H	3.758293	-0.435779	-1.266150
H	-3.594560	0.739399	0.048773
O	-1.818310	1.174276	2.551756
H	-2.315711	0.858254	3.311244
O	4.168411	1.018225	-1.021250
H	3.425488	1.550705	-0.720172
O	-5.056440	0.323942	-0.117977
H	-5.306980	-0.498533	-0.551108
H	1.094397	-2.429048	0.008835

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	1.389004
B1	F3	1.372664
B1	O5	1.492911
B1	F2	1.425057
O5	H7	1.196071
O5	H23	0.962951
H6	O13	0.998789
H7	O11	1.186961
H8	O19	0.961010
H9	O17	0.966343
H10	O21	0.962346
O11	H12	0.964313
O11	H15	1.016171
O13	H16	1.014919
O13	H14	1.037929
O17	H18	0.961301
O19	H20	0.962350
O21	H22	0.962724

Total SCF energy

	Value	Units
Total Energy	-782.04901827	Eh
Nuclear Repulsion	651.86074725	Eh
Electronic Energy	-1433.90976552	Eh
One Electron Energy	-2369.65252329	Eh
Two Electron Energy	935.74275777	Eh
Potential Energy	-1559.37654858	Eh
Kinetic Energy	777.32753031	Eh
Virial Ratio	2.00607400

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.91796	2.51223	-1.40574
y	1.77594	-2.24592	-0.46998
z	-0.20916	0.25786	0.04870
μ [Debye]			3.76953

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04901827	Eh
Dispersion correction	-0.00738665	Eh
Final Single Point Energy	-781.9839339	Eh
Nuclear Repulsion	651.86074725	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF49_orca
B	0.440267	-0.435694	-0.019420
F	-0.824824	-0.458574	-0.675046
F	1.125656	0.702643	-0.363933
F	0.225274	-0.529647	1.349467
O	1.223565	-1.616211	-0.490380
H	-1.967104	0.491645	-0.249460
H	2.311817	-1.503362	-0.973919
H	4.910941	1.213411	-0.443699
H	-0.972859	0.707763	2.547673
H	-5.677865	0.992282	-0.415530
O	3.395775	-1.370149	-1.439243
H	3.418864	-1.536295	-2.388727
O	-2.645824	1.069443	0.201413
H	-2.390388	1.134885	1.205142
H	3.756524	-0.435949	-1.266697
H	-3.593671	0.739022	0.051122
O	-1.819323	1.173779	2.553870
H	-2.317453	0.856500	3.312354
O	4.168565	1.017466	-1.021771
H	3.426341	1.550602	-0.719552
O	-5.054431	0.321705	-0.120034
H	-5.302308	-0.500964	-0.552844
H	1.094595	-2.427913	0.011443

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	1.388849
B1	F3	1.372683
B1	O5	1.492977
B1	F2	1.425070
O5	H7	1.196176
O5	H23	0.962974
H6	O13	0.998898
H7	O11	1.187113
H8	O19	0.961085
H9	O17	0.966287
H10	O21	0.962113
O11	H15	1.016190
O11	H12	0.964187
O13	H16	1.014978
O13	H14	1.037787
O17	H18	0.961300
O19	H20	0.962531
O21	H22	0.962056

Total SCF energy

	Value	Units
Total Energy	-782.04902027	Eh
Nuclear Repulsion	651.86743750	Eh
Electronic Energy	-1433.91645777	Eh
One Electron Energy	-2369.66231172	Eh
Two Electron Energy	935.74585395	Eh
Potential Energy	-1559.37742709	Eh
Kinetic Energy	777.32840681	Eh
Virial Ratio	2.00607287

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.91561	2.51334	-1.40227
y	1.77093	-2.24063	-0.46970
z	-0.20466	0.25676	0.05210
μ [Debye]			3.76125

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04902027	Eh
Dispersion correction	-0.00738642	Eh
Final Single Point Energy	-781.98393928	Eh
Nuclear Repulsion	651.8674375	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF49_orca
B	0.440018	-0.434456	-0.020843
F	-0.826885	-0.451442	-0.674572
F	1.128795	0.701916	-0.365246
F	0.225384	-0.529151	1.347968
O	1.217766	-1.617044	-0.492313
H	-1.964135	0.500787	-0.245358
H	2.306586	-1.505056	-0.974530
H	4.915426	1.208562	-0.448266
H	-0.976307	0.708666	2.556480
H	-5.674245	0.979137	-0.426168
O	3.389903	-1.370253	-1.443140
H	3.410015	-1.535148	-2.392502
O	-2.644324	1.077275	0.205633
H	-2.391731	1.138250	1.209851
H	3.751797	-0.436810	-1.269061
H	-3.590926	0.744125	0.051418
O	-1.822818	1.174302	2.561286
H	-2.322100	0.854990	3.318146
O	4.169706	1.014855	-1.023038
H	3.429132	1.549858	-0.718676
O	-5.046954	0.315117	-0.126229
H	-5.286097	-0.509003	-0.557080
H	1.094554	-2.423199	0.019907

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	1.388769
B1	F3	1.372723
B1	O5	1.491875
B1	F2	1.425726
O5	H7	1.196078
O5	H23	0.963035
H6	O13	0.999194
H7	O11	1.188000
H8	O19	0.961241
H9	O17	0.966137
H10	O21	0.961447
O11	H15	1.016163
O11	H12	0.963786
O13	H16	1.015296
O13	H14	1.037292
O17	H18	0.961291
O19	H20	0.962972
O21	H22	0.960206

Total SCF energy

	Value	Units
Total Energy	-782.04902180	Eh
Nuclear Repulsion	651.88799108	Eh
Electronic Energy	-1433.93701288	Eh
One Electron Energy	-2369.69830416	Eh
Two Electron Energy	935.76129128	Eh
Potential Energy	-1559.38278008	Eh
Kinetic Energy	777.33375828	Eh
Virial Ratio	2.00606594

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.90956	2.51422	-1.39534
y	1.75209	-2.22784	-0.47575
z	-0.19109	0.24972	0.05863
μ [Debye]			3.75013

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.0490218	Eh
Dispersion correction	-0.00738519	Eh
Final Single Point Energy	-781.98394634	Eh
Nuclear Repulsion	651.88799108	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF49_orca
B	0.439160	-0.432665	-0.020241
F	-0.828479	-0.445549	-0.673647
F	1.130198	0.702489	-0.364435
F	0.224606	-0.528368	1.348572
O	1.212845	-1.616559	-0.493283
H	-1.961309	0.508657	-0.241434
H	2.299172	-1.501972	-0.979547
H	4.918550	1.203789	-0.452331
H	-0.979113	0.708880	2.564496
H	-5.671123	0.968325	-0.437241
O	3.384211	-1.371157	-1.446232
H	3.403962	-1.536514	-2.395524
O	-2.643110	1.083809	0.209297
H	-2.391719	1.144728	1.213390
H	3.748728	-0.438758	-1.272267
H	-3.588182	0.746535	0.054148
O	-1.825749	1.174175	2.567847
H	-2.326768	0.852979	3.322807
O	4.170330	1.011647	-1.024244
H	3.432021	1.548641	-0.718356
O	-5.040402	0.309786	-0.131866
H	-5.270765	-0.517949	-0.561730
H	1.095900	-2.418776	0.026886

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	1.388827
B1	F3	1.372799
B1	O5	1.491295
B1	F2	1.426189
O5	H7	1.195696
O5	H23	0.963226
H6	O13	0.999405
H7	O11	1.188367
H8	O19	0.961164
H9	O17	0.966076
H10	O21	0.961632
O11	H15	1.016122
O11	H12	0.963789
O13	H16	1.015375
O13	H14	1.036876
O17	H18	0.961328
O19	H20	0.962824
O21	H22	0.960726

Total SCF energy

	Value	Units
Total Energy	-782.04902992	Eh
Nuclear Repulsion	651.90884101	Eh
Electronic Energy	-1433.95787093	Eh
One Electron Energy	-2369.73833537	Eh
Two Electron Energy	935.78046444	Eh
Potential Energy	-1559.38165981	Eh
Kinetic Energy	777.33262989	Eh
Virial Ratio	2.00606742

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.89608	2.51263	-1.38345
y	1.73238	-2.21343	-0.48105
z	-0.19647	0.25371	0.05724
μ [Debye]			3.72581

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04902992	Eh
Dispersion correction	-0.00738472	Eh
Final Single Point Energy	-781.98395018	Eh
Nuclear Repulsion	651.90884101	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF49_orca
B	0.438913	-0.430705	-0.018779
F	-0.827657	-0.440369	-0.674813
F	1.132108	0.703908	-0.360515
F	0.221832	-0.528022	1.349613
O	1.210890	-1.615726	-0.491805
H	-1.959157	0.513182	-0.239745
H	2.296115	-1.502544	-0.979862
H	4.919675	1.200407	-0.454902
H	-0.981207	0.709379	2.569987
H	-5.668557	0.961767	-0.444191
O	3.379973	-1.371292	-1.449832
H	3.398080	-1.536389	-2.399438
O	-2.641635	1.086947	0.211839
H	-2.392560	1.143735	1.216524
H	3.746471	-0.439784	-1.275800
H	-3.586092	0.749598	0.053308
O	-1.827836	1.174650	2.572113
H	-2.329782	0.853773	3.326571
O	4.170567	1.009692	-1.025876
H	3.433956	1.547848	-0.718828
O	-5.035693	0.306436	-0.135371
H	-5.260499	-0.524046	-0.564934
H	1.095311	-2.416333	0.030650

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	1.388917
B1	F3	1.372825
B1	O5	1.491300
B1	F2	1.426420
O5	H7	1.195292
O5	H23	0.962959
H6	O13	0.999455
H7	O11	1.188632
H8	O19	0.961013
H9	O17	0.966055
H10	O21	0.961949
O11	H15	1.016029
O11	H12	0.964021
O13	H16	1.015350
O13	H14	1.036656
O17	H18	0.961311
O19	H20	0.962541
O21	H22	0.961646

Total SCF energy

	Value	Units
Total Energy	-782.04902724	Eh
Nuclear Repulsion	651.93204773	Eh
Electronic Energy	-1433.98107497	Eh
One Electron Energy	-2369.78567085	Eh
Two Electron Energy	935.80459588	Eh
Potential Energy	-1559.38018352	Eh
Kinetic Energy	777.33115628	Eh
Virial Ratio	2.00606932

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.89211	2.51128	-1.38083
y	1.71057	-2.19930	-0.48872
z	-0.20860	0.26242	0.05381
μ [Debye]			3.72566

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04902724	Eh
Dispersion correction	-0.00738445	Eh
Final Single Point Energy	-781.98395342	Eh
Nuclear Repulsion	651.93204773	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF49_orca
B	0.438913	-0.430705	-0.018779
F	-0.827657	-0.440369	-0.674813
F	1.132108	0.703908	-0.360515
F	0.221832	-0.528022	1.349613
O	1.210890	-1.615726	-0.491805
H	-1.959157	0.513182	-0.239745
H	2.296115	-1.502544	-0.979862
H	4.919675	1.200407	-0.454902
H	-0.981207	0.709379	2.569987
H	-5.668557	0.961767	-0.444191
O	3.379973	-1.371292	-1.449832
H	3.398080	-1.536389	-2.399438
O	-2.641635	1.086947	0.211839
H	-2.392560	1.143735	1.216524
H	3.746471	-0.439784	-1.275800
H	-3.586092	0.749598	0.053308
O	-1.827836	1.174650	2.572113
H	-2.329782	0.853773	3.326571
O	4.170567	1.009692	-1.025876
H	3.433956	1.547848	-0.718828
O	-5.035693	0.306436	-0.135371
H	-5.260499	-0.524046	-0.564934
H	1.095311	-2.416333	0.030650

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	1.388917
B1	F3	1.372825
B1	O5	1.491300
B1	F2	1.426420
O5	H7	1.195292
O5	H23	0.962959
H6	O13	0.999455
H7	O11	1.188632
H8	O19	0.961013
H9	O17	0.966055
H10	O21	0.961949
O11	H15	1.016029
O11	H12	0.964021
O13	H16	1.015350
O13	H14	1.036656
O17	H18	0.961311
O19	H20	0.962541
O21	H22	0.961646

Total SCF energy

	Value	Units
Total Energy	-782.04901693	Eh
Nuclear Repulsion	651.93204773	Eh
Electronic Energy	-1433.98106467	Eh
One Electron Energy	-2369.78511987	Eh
Two Electron Energy	935.80405521	Eh
Potential Energy	-1559.37951656	Eh
Kinetic Energy	777.33049963	Eh
Virial Ratio	2.00607016

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.89211	2.51124	-1.38087
y	1.71057	-2.19925	-0.48868
z	-0.20860	0.26251	0.05390
μ [Debye]			3.72571

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04901693	Eh
Dispersion correction	-0.00738445	Eh
Final Single Point Energy	-781.98394312	Eh
Nuclear Repulsion	651.93204773	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