/6H2O/6Agua-BF3/basicity/gas CONF10

Title:	/6H2O/6Agua-BF3/basicity/gas CONF10_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498363
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 CONF10_orca
B	-0.064878	-0.618062	-0.497126
F	-0.886002	0.152074	0.293050
F	0.740847	0.219896	-1.318334
F	0.762807	-1.443339	0.248441
O	-0.924225	-1.446009	-1.399061
H	-2.085660	-1.514563	-1.290959
H	1.896032	1.039560	-0.687365
H	4.179464	-0.818029	1.250323
H	0.649373	3.474116	1.254632
H	-4.287030	-1.410920	1.853992
O	2.603209	1.460109	-0.122053
H	2.207484	2.247985	0.389554
O	-3.288613	-1.596414	-1.154033
H	-3.784101	-1.074895	-1.795254
H	2.962701	0.728716	0.519224
H	-3.572140	-1.320410	-0.225689
O	1.604235	3.405090	1.160086
H	1.941128	4.294522	1.016931
O	3.328514	-0.391813	1.388799
H	2.651396	-1.077755	1.340588
O	-3.883682	-0.817963	1.214008
H	-3.125674	-0.410911	1.643771
H	-0.515624	-2.246892	-1.746883

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	1.375403
B1	O5	1.495814
B1	F4	1.386367
B1	F3	1.423288
O5	H6	1.168468
O5	H23	0.964027
H6	O13	1.213484
H7	O11	0.998268
H8	O19	0.961744
H9	O17	0.962011
H10	O21	0.961180
O11	H15	1.037018
O11	H12	1.019357
O13	H16	1.009152
O13	H14	0.963667
O17	H18	0.961811
O19	H20	0.965054
O21	H22	0.961750

Total SCF energy

	Value	Units
Total Energy	-782.04832322	Eh
Nuclear Repulsion	659.56463855	Eh
Electronic Energy	-1441.61296176	Eh
One Electron Energy	-2384.79227113	Eh
Two Electron Energy	943.17930937	Eh
Potential Energy	-1559.38072880	Eh
Kinetic Energy	777.33240558	Eh
Virial Ratio	2.00606680

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.41770	1.10667	-0.31103
y	4.01820	-3.38386	0.63434
z	4.37612	-3.67400	0.70212
μ [Debye]			2.53173

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04832322	Eh
Dispersion correction	-0.00745334	Eh
Final Single Point Energy	-781.98482009	Eh
Nuclear Repulsion	659.56463855	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF10_orca
B	-0.066171	-0.618714	-0.497369
F	-0.887207	0.151646	0.292619
F	0.740558	0.218917	-1.318005
F	0.760160	-1.444695	0.248733
O	-0.925317	-1.445564	-1.400559
H	-2.086489	-1.512795	-1.290483
H	1.893259	1.039571	-0.686605
H	4.181241	-0.815378	1.253425
H	0.651575	3.477579	1.254962
H	-4.286024	-1.412071	1.852719
O	2.601465	1.459845	-0.122326
H	2.206669	2.247094	0.391059
O	-3.289271	-1.596839	-1.154335
H	-3.784891	-1.075329	-1.795236
H	2.962825	0.727342	0.517055
H	-3.571807	-1.321113	-0.225670
O	1.604998	3.405692	1.158453
H	1.944936	4.293864	1.016994
O	3.329085	-0.390224	1.389751
H	2.653322	-1.077682	1.343122
O	-3.882317	-0.818646	1.213672
H	-3.123772	-0.412786	1.643423
H	-0.517272	-2.245663	-1.748806

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	1.375367
B1	O5	1.495849
B1	F4	1.386267
B1	F3	1.423334
O5	H6	1.168314
O5	H23	0.963294
H6	O13	1.213377
H7	O11	0.998297
H8	O19	0.962035
H9	O17	0.960988
H10	O21	0.960996
O11	H15	1.037280
O11	H12	1.019406
O13	H16	1.009094
O13	H14	0.963517
O17	H18	0.961467
O19	H20	0.965105
O21	H22	0.961665

Total SCF energy

	Value	Units
Total Energy	-782.04830714	Eh
Nuclear Repulsion	659.58308673	Eh
Electronic Energy	-1441.63139387	Eh
One Electron Energy	-2384.82950417	Eh
Two Electron Energy	943.19811031	Eh
Potential Energy	-1559.38624422	Eh
Kinetic Energy	777.33793708	Eh
Virial Ratio	2.00605962

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.40216	1.09889	-0.30327
y	4.02509	-3.38936	0.63573
z	4.38122	-3.67180	0.70943
μ [Debye]			2.54105

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04830714	Eh
Dispersion correction	-0.00745333	Eh
Final Single Point Energy	-781.98482784	Eh
Nuclear Repulsion	659.58308673	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF10_orca
B	-0.068392	-0.619349	-0.497518
F	-0.890254	0.150641	0.291944
F	0.739024	0.218614	-1.317324
F	0.757166	-1.445163	0.249382
O	-0.926590	-1.445552	-1.402428
H	-2.087610	-1.514667	-1.291863
H	1.891672	1.036919	-0.686353
H	4.183623	-0.811766	1.256031
H	0.654655	3.483213	1.256222
H	-4.284169	-1.414094	1.851742
O	2.599106	1.458760	-0.122020
H	2.203333	2.247285	0.388843
O	-3.290554	-1.596516	-1.154763
H	-3.785800	-1.074753	-1.795674
H	2.959572	0.727821	0.519835
H	-3.571739	-1.320219	-0.225794
O	1.607137	3.406922	1.156826
H	1.951657	4.293442	1.016978
O	3.329906	-0.389087	1.390960
H	2.656411	-1.078882	1.345909
O	-3.880157	-0.819714	1.213880
H	-3.120757	-0.415510	1.643602
H	-0.517695	-2.244366	-1.751922

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	1.375352
B1	O5	1.495987
B1	F4	1.386136
B1	F3	1.423441
O5	H6	1.168319
O5	H23	0.963039
H6	O13	1.213495
H7	O11	0.998441
H8	O19	0.962131
H9	O17	0.960688
H10	O21	0.960927
O11	H15	1.037394
O11	H12	1.019504
O13	H16	1.009152
O13	H14	0.963469
O17	H18	0.961337
O19	H20	0.965113
O21	H22	0.961629

Total SCF energy

	Value	Units
Total Energy	-782.04828955	Eh
Nuclear Repulsion	659.58344356	Eh
Electronic Energy	-1441.63173312	Eh
One Electron Energy	-2384.83470115	Eh
Two Electron Energy	943.20296804	Eh
Potential Energy	-1559.38714144	Eh
Kinetic Energy	777.33885188	Eh
Virial Ratio	2.00605841

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.37680	1.08444	-0.29237
y	4.03038	-3.39262	0.63777
z	4.38332	-3.66902	0.71430
μ [Debye]			2.54491

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04828955	Eh
Dispersion correction	-0.00745255	Eh
Final Single Point Energy	-781.98483823	Eh
Nuclear Repulsion	659.58344356	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF10_orca
B	-0.070821	-0.620338	-0.497900
F	-0.893500	0.149460	0.290889
F	0.737238	0.217802	-1.317146
F	0.754045	-1.445879	0.249712
O	-0.928472	-1.445515	-1.404444
H	-2.089476	-1.515696	-1.293660
H	1.887007	1.035743	-0.684820
H	4.185645	-0.806887	1.260727
H	0.658034	3.491101	1.256555
H	-4.281127	-1.417225	1.851445
O	2.595876	1.457356	-0.121717
H	2.202169	2.246742	0.389793
O	-3.292461	-1.596550	-1.155639
H	-3.787474	-1.074268	-1.796375
H	2.957836	0.726578	0.519351
H	-3.572561	-1.319883	-0.226235
O	1.610360	3.409234	1.155550
H	1.960588	4.293718	1.016045
O	3.330133	-0.387332	1.393138
H	2.659605	-1.080017	1.349849
O	-3.877580	-0.821750	1.214226
H	-3.116837	-0.419186	1.643206
H	-0.518692	-2.243324	-1.756173

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	1.375346
B1	O5	1.496096
B1	F4	1.385946
B1	F3	1.423588
O5	H6	1.168387
O5	H23	0.963396
H6	O13	1.213573
H7	O11	0.998668
H8	O19	0.962008
H9	O17	0.961160
H10	O21	0.960983
O11	H15	1.037314
O11	H12	1.019695
O13	H16	1.009352
O13	H14	0.963514
O17	H18	0.961475
O19	H20	0.965036
O21	H22	0.961671

Total SCF energy

	Value	Units
Total Energy	-782.04827487	Eh
Nuclear Repulsion	659.54730168	Eh
Electronic Energy	-1441.59557655	Eh
One Electron Energy	-2384.77106087	Eh
Two Electron Energy	943.17548431	Eh
Potential Energy	-1559.38462611	Eh
Kinetic Energy	777.33635124	Eh
Virial Ratio	2.00606163

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.34741	1.06882	-0.27859
y	4.03887	-3.39870	0.64018
z	4.38779	-3.66892	0.71887
μ [Debye]			2.54715

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04827487	Eh
Dispersion correction	-0.00745104	Eh
Final Single Point Energy	-781.9848506	Eh
Nuclear Repulsion	659.54730168	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF10_orca
B	-0.074179	-0.622104	-0.498843
F	-0.897186	0.147641	0.289685
F	0.734912	0.216303	-1.317322
F	0.749582	-1.448059	0.248839
O	-0.931973	-1.445238	-1.407144
H	-2.093059	-1.514808	-1.295919
H	1.880946	1.032700	-0.682741
H	4.188764	-0.799277	1.267793
H	0.664835	3.505909	1.256322
H	-4.275508	-1.422689	1.851692
O	2.590520	1.455000	-0.120472
H	2.199073	2.246858	0.389202
O	-3.295718	-1.597553	-1.157562
H	-3.790908	-1.073400	-1.796715
H	2.952952	0.726235	0.522005
H	-3.574244	-1.322253	-0.226971
O	1.616594	3.414179	1.154468
H	1.976056	4.295079	1.014438
O	3.330189	-0.385388	1.397334
H	2.664607	-1.082761	1.355910
O	-3.874224	-0.825684	1.214376
H	-3.110726	-0.425561	1.640896
H	-0.521793	-2.241417	-1.763113

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	1.375363
B1	O5	1.496119
B1	F4	1.385573
B1	F3	1.423890
O5	H6	1.168474
O5	H23	0.963775
H6	O13	1.213416
H7	O11	0.998989
H8	O19	0.961892
H9	O17	0.961579
H10	O21	0.961049
O11	H15	1.036934
O11	H12	1.019822
O13	H16	1.009637
O13	H14	0.963569
O17	H18	0.961668
O19	H20	0.964906
O21	H22	0.961742

Total SCF energy

	Value	Units
Total Energy	-782.04824855	Eh
Nuclear Repulsion	659.44282012	Eh
Electronic Energy	-1441.49106867	Eh
One Electron Energy	-2384.57263502	Eh
Two Electron Energy	943.08156635	Eh
Potential Energy	-1559.38282184	Eh
Kinetic Energy	777.33457329	Eh
Virial Ratio	2.00606390

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.30715	1.04793	-0.25922
y	4.05792	-3.41011	0.64781
z	4.39604	-3.67353	0.72251
μ [Debye]			2.55306

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04824855	Eh
Dispersion correction	-0.00744814	Eh
Final Single Point Energy	-781.98486706	Eh
Nuclear Repulsion	659.44282012	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF10_orca
B	-0.076438	-0.623246	-0.499792
F	-0.899514	0.145925	0.289328
F	0.732735	0.216215	-1.317582
F	0.747582	-1.449414	0.246904
O	-0.934387	-1.445559	-1.408556
H	-2.095724	-1.516565	-1.298466
H	1.876409	1.031602	-0.680805
H	4.189837	-0.795286	1.273121
H	0.670372	3.516864	1.254416
H	-4.270563	-1.427167	1.853107
O	2.586876	1.453668	-0.119135
H	2.198257	2.246922	0.390240
O	-3.298221	-1.597922	-1.159170
H	-3.793474	-1.071613	-1.796537
H	2.950077	0.725648	0.523132
H	-3.575487	-1.324168	-0.227667
O	1.621488	3.418751	1.154213
H	1.986320	4.297139	1.012702
O	3.329444	-0.384670	1.400940
H	2.666711	-1.084637	1.359819
O	-3.872176	-0.829288	1.214780
H	-3.106930	-0.429735	1.638736
H	-0.523697	-2.239867	-1.767715

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	1.375423
B1	O5	1.496037
B1	F4	1.385322
B1	F3	1.424162
O5	H6	1.168702
O5	H23	0.963632
H6	O13	1.213269
H7	O11	0.999188
H8	O19	0.961883
H9	O17	0.961399
H10	O21	0.961058
O11	H15	1.036550
O11	H12	1.019676
O13	H16	1.009711
O13	H14	0.963594
O17	H18	0.961610
O19	H20	0.964811
O21	H22	0.961760

Total SCF energy

	Value	Units
Total Energy	-782.04823145	Eh
Nuclear Repulsion	659.34024187	Eh
Electronic Energy	-1441.38847332	Eh
One Electron Energy	-2384.37174768	Eh
Two Electron Energy	942.98327436	Eh
Potential Energy	-1559.38360995	Eh
Kinetic Energy	777.33537850	Eh
Virial Ratio	2.00606283

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.28039	1.03457	-0.24582
y	4.06957	-3.41686	0.65272
z	4.40156	-3.68088	0.72068
μ [Debye]			2.54922

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04823145	Eh
Dispersion correction	-0.00744556	Eh
Final Single Point Energy	-781.98487915	Eh
Nuclear Repulsion	659.34024187	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF10_orca
B	-0.076629	-0.623583	-0.500501
F	-0.899147	0.145139	0.289712
F	0.732075	0.216721	-1.318070
F	0.748213	-1.450381	0.244563
O	-0.935267	-1.445411	-1.408658
H	-2.096917	-1.515796	-1.299024
H	1.875631	1.031621	-0.679731
H	4.188338	-0.796681	1.274344
H	0.673341	3.521198	1.252826
H	-4.267726	-1.429767	1.854987
O	2.586138	1.453506	-0.117894
H	2.198981	2.247686	0.390500
O	-3.299021	-1.598537	-1.160137
H	-3.794953	-1.071573	-1.796402
H	2.948635	0.725990	0.524910
H	-3.576375	-1.326036	-0.228449
O	1.624233	3.422058	1.154035
H	1.989288	4.299937	1.011381
O	3.328378	-0.385509	1.402874
H	2.665115	-1.084882	1.361048
O	-3.871448	-0.832188	1.215087
H	-3.106332	-0.430720	1.637412
H	-0.525062	-2.239238	-1.768853

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	1.375466
B1	O5	1.495797
B1	F4	1.385308
B1	F3	1.424265
O5	H6	1.168933
O5	H23	0.963416
H6	O13	1.212926
H7	O11	0.999234
H8	O19	0.961828
H9	O17	0.961137
H10	O21	0.961046
O11	H15	1.036282
O11	H12	1.019351
O13	H16	1.009567
O13	H14	0.963573
O17	H18	0.961398
O19	H20	0.964774
O21	H22	0.961737

Total SCF energy

	Value	Units
Total Energy	-782.04823453	Eh
Nuclear Repulsion	659.26692466	Eh
Electronic Energy	-1441.31515919	Eh
One Electron Energy	-2384.22254468	Eh
Two Electron Energy	942.90738549	Eh
Potential Energy	-1559.38508576	Eh
Kinetic Energy	777.33685123	Eh
Virial Ratio	2.00606093

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.28089	1.03305	-0.24784
y	4.07547	-3.41900	0.65646
z	4.40607	-3.68848	0.71760
μ [Debye]			2.55109

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04823453	Eh
Dispersion correction	-0.0074442	Eh
Final Single Point Energy	-781.98488404	Eh
Nuclear Repulsion	659.26692466	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF10_orca
B	-0.076629	-0.623583	-0.500501
F	-0.899147	0.145139	0.289712
F	0.732075	0.216721	-1.318070
F	0.748213	-1.450381	0.244563
O	-0.935267	-1.445411	-1.408658
H	-2.096917	-1.515796	-1.299024
H	1.875631	1.031621	-0.679731
H	4.188338	-0.796681	1.274344
H	0.673341	3.521198	1.252826
H	-4.267726	-1.429767	1.854987
O	2.586138	1.453506	-0.117894
H	2.198981	2.247686	0.390500
O	-3.299021	-1.598537	-1.160137
H	-3.794953	-1.071573	-1.796402
H	2.948635	0.725990	0.524910
H	-3.576375	-1.326036	-0.228449
O	1.624233	3.422058	1.154035
H	1.989288	4.299937	1.011381
O	3.328378	-0.385509	1.402874
H	2.665115	-1.084882	1.361048
O	-3.871448	-0.832188	1.215087
H	-3.106332	-0.430720	1.637412
H	-0.525062	-2.239238	-1.768853

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	1.375466
B1	O5	1.495797
B1	F4	1.385308
B1	F3	1.424265
O5	H6	1.168933
O5	H23	0.963416
H6	O13	1.212926
H7	O11	0.999234
H8	O19	0.961828
H9	O17	0.961137
H10	O21	0.961046
O11	H15	1.036282
O11	H12	1.019351
O13	H16	1.009567
O13	H14	0.963573
O17	H18	0.961398
O19	H20	0.964774
O21	H22	0.961737

Total SCF energy

	Value	Units
Total Energy	-782.04824255	Eh
Nuclear Repulsion	659.26692466	Eh
Electronic Energy	-1441.31516721	Eh
One Electron Energy	-2384.22305309	Eh
Two Electron Energy	942.90788588	Eh
Potential Energy	-1559.38561486	Eh
Kinetic Energy	777.33737231	Eh
Virial Ratio	2.00606026

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.28089	1.03303	-0.24786
y	4.07547	-3.41903	0.65644
z	4.40607	-3.68845	0.71763
μ [Debye]			2.55110

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04824255	Eh
Dispersion correction	-0.0074442	Eh
Final Single Point Energy	-781.98489206	Eh
Nuclear Repulsion	659.26692466	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