/9H2O/9Agua-BF3/gas CONF72

Title:	/9H2O/9Agua-BF3/gas CONF72_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498151
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18BF3O9
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]

31
/9H2O/9Agua-BF3/gas CONF72_orca
B	-0.896545	-0.962786	0.957579
F	-1.390682	-1.535463	-0.239361
F	-1.845202	-1.049405	1.943173
F	0.286031	-1.590119	1.308131
O	-0.568024	0.492260	0.714071
H	-1.177737	1.061915	0.109910
H	0.433828	0.679449	0.428401
H	-0.220612	1.055105	3.257658
H	1.155486	2.278557	-1.539029
H	-0.705888	-0.351991	-3.262097
O	1.765889	0.919325	0.024423
H	1.998435	0.116752	-0.504943
O	1.962761	-1.295904	-1.470582
H	1.388016	-1.055479	-2.216709
H	2.282537	0.881151	0.872976
H	1.459821	-1.921861	-0.942207
O	0.499664	2.431140	-2.231362
H	0.547708	1.643311	-2.792009
O	0.385717	0.546551	3.805079
H	0.039382	-0.349225	3.751786
O	0.242031	-0.218909	-3.464831
H	0.356616	-0.400664	-4.399205
O	-1.811542	1.957600	-0.923347
H	-1.033445	2.282412	-1.439510
H	-2.310371	1.407480	-1.539548
O	-2.314096	-0.493492	-2.531109
H	-3.072518	-0.948200	-2.902487
H	-2.108178	-0.934549	-1.687275
O	2.806098	0.646275	2.445208
H	1.997257	0.636234	2.998993
H	3.190974	-0.229909	2.549047

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.383806
B1	F2	1.415908
B1	F3	1.370711
B1	O5	1.511417
O5	H6	1.030178
O5	H7	1.058468
H8	O19	0.962253
H9	O17	0.965769
H10	O21	0.978449
O11	H15	0.994195
O11	H12	0.989156
O13	H16	0.961224
O13	H14	0.972030
O17	H18	0.968147
O19	H20	0.961875
O21	H22	0.958759
O23	H24	0.988616
O23	H25	0.964969
O26	H28	0.974161
O26	H27	0.959106
O29	H30	0.980307
O29	H31	0.962606

Total SCF energy

	Value	Units
Total Energy	-1010.55006167	Eh
Nuclear Repulsion	1095.87804512	Eh
Electronic Energy	-2106.42810678	Eh
One Electron Energy	-3584.21896423	Eh
Two Electron Energy	1477.79085745	Eh
Potential Energy	-2014.96912586	Eh
Kinetic Energy	1004.41906420	Eh
Virial Ratio	2.00610402

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.23529	-8.77076	-0.53548
y	10.39757	-11.47061	-1.07305
z	-12.25971	10.18251	-2.07721
μ [Debye]			6.09658

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55006167	Eh
Dispersion correction	-0.01366782	Eh
Final Single Point Energy	-1010.45622014	Eh
Nuclear Repulsion	1095.87804512	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF72_orca
B	-0.896666	-0.962088	0.956440
F	-1.387889	-1.534570	-0.242264
F	-1.847986	-1.049045	1.939542
F	0.285005	-1.590252	1.309335
O	-0.567489	0.492788	0.714176
H	-1.177193	1.063255	0.110707
H	0.434616	0.679704	0.428774
H	-0.218063	1.055719	3.260982
H	1.155351	2.277711	-1.537943
H	-0.706141	-0.358505	-3.260249
O	1.766717	0.918256	0.023958
H	1.998164	0.114416	-0.503945
O	1.961383	-1.296651	-1.471855
H	1.385923	-1.055331	-2.217125
H	2.282000	0.879987	0.873335
H	1.458269	-1.921889	-0.942828
O	0.499133	2.430258	-2.229752
H	0.549085	1.643849	-2.792146
O	0.387897	0.545732	3.806200
H	0.040107	-0.348768	3.751452
O	0.240261	-0.216064	-3.464414
H	0.356016	-0.399030	-4.398428
O	-1.812193	1.956985	-0.923266
H	-1.033627	2.283472	-1.437678
H	-2.309677	1.407096	-1.540728
O	-2.316337	-0.490611	-2.529348
H	-3.071688	-0.947994	-2.903694
H	-2.104332	-0.939473	-1.691105
O	2.806188	0.646580	2.444897
H	1.996530	0.638479	2.996501
H	3.190046	-0.226453	2.551295

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.384006
B1	F2	1.416308
B1	F3	1.370788
B1	O5	1.511196
O5	H6	1.030217
O5	H7	1.058587
H8	O19	0.961528
H9	O17	0.965656
H10	O21	0.978596
O11	H15	0.994194
O11	H12	0.989145
O13	H16	0.961205
O13	H14	0.972017
O17	H18	0.968102
O19	H20	0.961294
O21	H22	0.958779
O23	H24	0.988625
O23	H25	0.964950
O26	H28	0.974205
O26	H27	0.959109
O29	H30	0.979734
O29	H31	0.959611

Total SCF energy

	Value	Units
Total Energy	-1010.55009251	Eh
Nuclear Repulsion	1095.99417267	Eh
Electronic Energy	-2106.54426518	Eh
One Electron Energy	-3584.44801651	Eh
Two Electron Energy	1477.90375133	Eh
Potential Energy	-2014.97780966	Eh
Kinetic Energy	1004.42771715	Eh
Virial Ratio	2.00609539

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.24383	-8.77209	-0.52827
y	10.38834	-11.46776	-1.07943
z	-12.24705	10.17089	-2.07617
μ [Debye]			6.09751

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55009251	Eh
Dispersion correction	-0.01367058	Eh
Final Single Point Energy	-1010.45623868	Eh
Nuclear Repulsion	1095.99417267	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF72_orca
B	-0.896401	-0.961425	0.953750
F	-1.381992	-1.533728	-0.248205
F	-1.851953	-1.049760	1.932697
F	0.284230	-1.589834	1.310683
O	-0.567021	0.493303	0.713806
H	-1.177048	1.063798	0.110386
H	0.435225	0.680039	0.428500
H	-0.216589	1.057564	3.266279
H	1.155984	2.274972	-1.536096
H	-0.708425	-0.349718	-3.262829
O	1.768007	0.916568	0.024018
H	1.998182	0.113347	-0.505426
O	1.959343	-1.299222	-1.471413
H	1.384732	-1.056245	-2.216774
H	2.283370	0.876138	0.873279
H	1.454550	-1.923369	-0.942757
O	0.500141	2.429759	-2.227597
H	0.547236	1.643283	-2.790160
O	0.390066	0.545581	3.807860
H	0.041920	-0.348162	3.750170
O	0.240361	-0.219430	-3.463663
H	0.356228	-0.397196	-4.398656
O	-1.811960	1.958258	-0.921951
H	-1.033607	2.283614	-1.437323
H	-2.310403	1.407963	-1.538278
O	-2.316090	-0.495318	-2.532069
H	-3.071810	-0.954184	-2.903694
H	-2.106075	-0.936873	-1.689515
O	2.805051	0.648304	2.444970
H	1.995692	0.639777	2.995938
H	3.192459	-0.220221	2.554906

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.384265
B1	F2	1.417048
B1	F3	1.370846
B1	O5	1.510728
O5	H6	1.030395
O5	H7	1.058663
H8	O19	0.960972
H9	O17	0.965538
H10	O21	0.978521
O11	H15	0.994222
O11	H12	0.989169
O13	H16	0.961173
O13	H14	0.971997
O17	H18	0.968111
O19	H20	0.960890
O21	H22	0.958769
O23	H24	0.988584
O23	H25	0.964950
O26	H28	0.974153
O26	H27	0.959049
O29	H30	0.979132
O29	H31	0.957343

Total SCF energy

	Value	Units
Total Energy	-1010.55004194	Eh
Nuclear Repulsion	1096.05810078	Eh
Electronic Energy	-2106.60814272	Eh
One Electron Energy	-3584.56977200	Eh
Two Electron Energy	1477.96162927	Eh
Potential Energy	-2014.98411359	Eh
Kinetic Energy	1004.43407165	Eh
Virial Ratio	2.00608897

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.23563	-8.76805	-0.53242
y	10.40233	-11.46180	-1.05947
z	-12.21361	10.14986	-2.06375
μ [Debye]			6.04980

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55004194	Eh
Dispersion correction	-0.01367175	Eh
Final Single Point Energy	-1010.45624123	Eh
Nuclear Repulsion	1096.05810078	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF72_orca
B	-0.896111	-0.961051	0.952716
F	-1.379599	-1.532789	-0.250620
F	-1.853061	-1.050090	1.930174
F	0.284125	-1.589425	1.310999
O	-0.566678	0.493645	0.713924
H	-1.176936	1.064229	0.110689
H	0.435482	0.679981	0.428146
H	-0.217124	1.058730	3.268279
H	1.156176	2.274380	-1.534992
H	-0.708377	-0.352766	-3.262339
O	1.768287	0.915669	0.023647
H	1.998186	0.111709	-0.504809
O	1.957876	-1.299966	-1.471835
H	1.383054	-1.056706	-2.216988
H	2.283619	0.876321	0.873063
H	1.453118	-1.924258	-0.943299
O	0.500453	2.429511	-2.226607
H	0.547446	1.643120	-2.789271
O	0.390153	0.545806	3.808631
H	0.042863	-0.348345	3.749024
O	0.239593	-0.217696	-3.463964
H	0.355999	-0.396820	-4.398608
O	-1.812051	1.958314	-0.921556
H	-1.033737	2.283289	-1.437260
H	-2.310986	1.408074	-1.537544
O	-2.316562	-0.494834	-2.532393
H	-3.071603	-0.954751	-2.904133
H	-2.105464	-0.936772	-1.690217
O	2.804262	0.649542	2.444805
H	1.995529	0.639593	2.996860
H	3.195470	-0.218058	2.556314

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.384261
B1	F2	1.417273
B1	F3	1.370805
B1	O5	1.510526
O5	H6	1.030472
O5	H7	1.058638
H8	O19	0.961175
H9	O17	0.965593
H10	O21	0.978542
O11	H15	0.994295
O11	H12	0.989177
O13	H16	0.961182
O13	H14	0.972033
O17	H18	0.968096
O19	H20	0.961077
O21	H22	0.958747
O23	H24	0.988601
O23	H25	0.964957
O26	H28	0.974234
O26	H27	0.959063
O29	H30	0.979241
O29	H31	0.958232

Total SCF energy

	Value	Units
Total Energy	-1010.55007355	Eh
Nuclear Repulsion	1096.12705987	Eh
Electronic Energy	-2106.67713342	Eh
One Electron Energy	-3584.71364500	Eh
Two Electron Energy	1478.03651158	Eh
Potential Energy	-2014.98122237	Eh
Kinetic Energy	1004.43114882	Eh
Virial Ratio	2.00609193

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.23615	-8.76423	-0.52808
y	10.39457	-11.45873	-1.06416
z	-12.19902	10.14093	-2.05809
μ [Debye]			6.04021

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55007355	Eh
Dispersion correction	-0.01367283	Eh
Final Single Point Energy	-1010.45624925	Eh
Nuclear Repulsion	1096.12705987	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF72_orca
B	-0.894605	-0.959271	0.948328
F	-1.369288	-1.528487	-0.260837
F	-1.857659	-1.051839	1.919230
F	0.283602	-1.588076	1.312309
O	-0.565064	0.495458	0.714889
H	-1.176124	1.066752	0.112622
H	0.436946	0.680156	0.427388
H	-0.217007	1.062702	3.276920
H	1.156404	2.270617	-1.531323
H	-0.710973	-0.355411	-3.262490
O	1.769713	0.912155	0.022627
H	1.997689	0.106222	-0.503772
O	1.952314	-1.304460	-1.472402
H	1.377811	-1.058887	-2.217171
H	2.283976	0.874438	0.873028
H	1.445990	-1.928230	-0.944711
O	0.500617	2.426840	-2.222894
H	0.547708	1.641156	-2.786545
O	0.391084	0.544786	3.812452
H	0.046011	-0.350032	3.743442
O	0.236574	-0.215588	-3.463796
H	0.354497	-0.394672	-4.398240
O	-1.812932	1.957875	-0.920078
H	-1.033713	2.283165	-1.434475
H	-2.311955	1.408719	-1.536933
O	-2.319191	-0.492552	-2.532857
H	-3.070624	-0.957109	-2.906322
H	-2.101650	-0.939475	-1.694600
O	2.803204	0.655933	2.445237
H	1.994098	0.642321	2.997577
H	3.205943	-0.207612	2.564244

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.384214
B1	F2	1.418242
B1	F3	1.370654
B1	O5	1.509744
O5	H6	1.030775
O5	H7	1.058676
H8	O19	0.961668
H9	O17	0.965781
H10	O21	0.978734
O11	H15	0.994520
O11	H12	0.989241
O13	H16	0.961203
O13	H14	0.972132
O17	H18	0.968101
O19	H20	0.961528
O21	H22	0.958730
O23	H24	0.988737
O23	H25	0.964939
O26	H28	0.974546
O26	H27	0.959135
O29	H30	0.979754
O29	H31	0.960245

Total SCF energy

	Value	Units
Total Energy	-1010.55017085	Eh
Nuclear Repulsion	1096.41023329	Eh
Electronic Energy	-2106.96040414	Eh
One Electron Energy	-3585.29632903	Eh
Two Electron Energy	1478.33592489	Eh
Potential Energy	-2014.97478243	Eh
Kinetic Energy	1004.42461158	Eh
Virial Ratio	2.00609858

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.23382	-8.74769	-0.51387
y	10.37832	-11.44547	-1.06715
z	-12.14646	10.10072	-2.04574
μ [Debye]			6.00851

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55017085	Eh
Dispersion correction	-0.01367847	Eh
Final Single Point Energy	-1010.45625229	Eh
Nuclear Repulsion	1096.41023329	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF72_orca
B	-0.894166	-0.959094	0.947005
F	-1.367018	-1.527511	-0.263458
F	-1.858393	-1.052903	1.916527
F	0.283655	-1.587952	1.312013
O	-0.564889	0.495866	0.715203
H	-1.176131	1.066588	0.112524
H	0.437170	0.680443	0.427409
H	-0.216986	1.062792	3.278865
H	1.156815	2.268926	-1.530561
H	-0.710998	-0.355761	-3.262871
O	1.770210	0.910960	0.022888
H	1.997643	0.104546	-0.503001
O	1.951135	-1.305621	-1.472608
H	1.376245	-1.059668	-2.216908
H	2.284498	0.873850	0.873285
H	1.444706	-1.929068	-0.944649
O	0.501151	2.426195	-2.221952
H	0.547160	1.640565	-2.785819
O	0.391595	0.543760	3.812384
H	0.046449	-0.350682	3.741599
O	0.236413	-0.215165	-3.464312
H	0.354372	-0.394448	-4.398706
O	-1.812529	1.958813	-0.919149
H	-1.033903	2.282500	-1.435396
H	-2.313174	1.409397	-1.534471
O	-2.318935	-0.493541	-2.534758
H	-3.070988	-0.958382	-2.906469
H	-2.102890	-0.936225	-1.693913
O	2.803559	0.658237	2.445925
H	1.994457	0.643927	2.998084
H	3.207159	-0.203751	2.566143

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.384180
B1	F2	1.418417
B1	F3	1.370586
B1	O5	1.509657
O5	H6	1.030807
O5	H7	1.058781
H8	O19	0.961461
H9	O17	0.965738
H10	O21	0.978741
O11	H15	0.994507
O11	H12	0.989236
O13	H16	0.961196
O13	H14	0.972098
O17	H18	0.968131
O19	H20	0.961334
O21	H22	0.958723
O23	H24	0.988708
O23	H25	0.964948
O26	H28	0.974508
O26	H27	0.959078
O29	H30	0.979658
O29	H31	0.959358

Total SCF energy

	Value	Units
Total Energy	-1010.55016908	Eh
Nuclear Repulsion	1096.45210787	Eh
Electronic Energy	-2107.00227695	Eh
One Electron Energy	-3585.37485928	Eh
Two Electron Energy	1478.37258233	Eh
Potential Energy	-2014.97746545	Eh
Kinetic Energy	1004.42729638	Eh
Virial Ratio	2.00609588

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.22567	-8.74331	-0.51763
y	10.37951	-11.44411	-1.06459
z	-12.12784	10.08957	-2.03827
μ [Debye]			5.99123

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55016908	Eh
Dispersion correction	-0.01367931	Eh
Final Single Point Energy	-1010.45625441	Eh
Nuclear Repulsion	1096.45210787	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF72_orca
B	-0.894166	-0.959094	0.947005
F	-1.367018	-1.527511	-0.263458
F	-1.858393	-1.052903	1.916527
F	0.283655	-1.587952	1.312013
O	-0.564889	0.495866	0.715203
H	-1.176131	1.066588	0.112524
H	0.437170	0.680443	0.427409
H	-0.216986	1.062792	3.278865
H	1.156815	2.268926	-1.530561
H	-0.710998	-0.355761	-3.262871
O	1.770210	0.910960	0.022888
H	1.997643	0.104546	-0.503001
O	1.951135	-1.305621	-1.472608
H	1.376245	-1.059668	-2.216908
H	2.284498	0.873850	0.873285
H	1.444706	-1.929068	-0.944649
O	0.501151	2.426195	-2.221952
H	0.547160	1.640565	-2.785819
O	0.391595	0.543760	3.812384
H	0.046449	-0.350682	3.741599
O	0.236413	-0.215165	-3.464312
H	0.354372	-0.394448	-4.398706
O	-1.812529	1.958813	-0.919149
H	-1.033903	2.282500	-1.435396
H	-2.313174	1.409397	-1.534471
O	-2.318935	-0.493541	-2.534758
H	-3.070988	-0.958382	-2.906469
H	-2.102890	-0.936225	-1.693913
O	2.803559	0.658237	2.445925
H	1.994457	0.643927	2.998084
H	3.207159	-0.203751	2.566143

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.384180
B1	F2	1.418417
B1	F3	1.370586
B1	O5	1.509657
O5	H6	1.030807
O5	H7	1.058781
H8	O19	0.961461
H9	O17	0.965738
H10	O21	0.978741
O11	H15	0.994507
O11	H12	0.989236
O13	H16	0.961196
O13	H14	0.972098
O17	H18	0.968131
O19	H20	0.961334
O21	H22	0.958723
O23	H24	0.988708
O23	H25	0.964948
O26	H28	0.974508
O26	H27	0.959078
O29	H30	0.979658
O29	H31	0.959358

Total SCF energy

	Value	Units
Total Energy	-1010.55017575	Eh
Nuclear Repulsion	1096.45210787	Eh
Electronic Energy	-2107.00228362	Eh
One Electron Energy	-3585.37531845	Eh
Two Electron Energy	1478.37303483	Eh
Potential Energy	-2014.97790355	Eh
Kinetic Energy	1004.42772780	Eh
Virial Ratio	2.00609546

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.22567	-8.74328	-0.51760
y	10.37951	-11.44412	-1.06460
z	-12.12784	10.08956	-2.03828
μ [Debye]			5.99124

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55017575	Eh
Dispersion correction	-0.01367931	Eh
Final Single Point Energy	-1010.45626108	Eh
Nuclear Repulsion	1096.45210787	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