/5H2O/5H2O-BF3/gas CONF28

Title:	/5H2O/5H2O-BF3/gas CONF28_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495537
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H10BF3O5
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]

19
/5H2O/5H2O-BF3/gas CONF28_orca
H	-0.702693	1.617804	-1.023498
O	2.080822	1.361241	0.124107
H	2.837458	1.059887	-0.385659
O	1.914241	-2.522693	1.002482
H	1.301661	-2.299324	0.290306
H	2.092369	0.853560	0.989776
H	1.506409	-3.252223	1.468319
O	-0.087101	0.837263	-0.980249
H	0.824381	1.079829	-0.538793
O	-2.003670	2.642912	-1.053969
H	-2.668370	2.074965	-1.453713
H	-2.296414	2.786474	-0.151430
O	1.913527	-0.118497	2.266855
H	2.008606	-1.029903	1.911497
H	0.975728	-0.047360	2.473415
B	-0.792533	-0.423456	-0.457464
F	0.009753	-1.497098	-0.842749
F	-0.878523	-0.352301	0.923672
F	-2.033870	-0.456990	-1.038410

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	0.995022
O2	H6	1.003622
O2	H3	0.960819
O4	H7	0.956841
O4	H5	0.965579
O8	H9	1.041403
O8	B16	1.536343
O10	H11	0.961345
O10	H12	0.959628
O13	H15	0.962909
O13	H14	0.982843
B16	F18	1.385638
B16	F17	1.394566
B16	F19	1.370963

Total SCF energy

	Value	Units
Total Energy	-705.40016887	Eh
Nuclear Repulsion	560.53129727	Eh
Electronic Energy	-1265.93146614	Eh
One Electron Energy	-2095.22125995	Eh
Two Electron Energy	829.28979381	Eh
Potential Energy	-1406.60133112	Eh
Kinetic Energy	701.20116226	Eh
Virial Ratio	2.00598831

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.73708	-9.06117	-0.32409
y	5.54474	-4.99316	0.55157
z	4.52873	-4.24082	0.28791
μ [Debye]			1.78317

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40016887	Eh
Dispersion correction	-0.00675984	Eh
Final Single Point Energy	-705.34094112	Eh
Nuclear Repulsion	560.53129727	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF28_orca
H	-0.703206	1.619056	-1.018554
O	2.078952	1.359975	0.125078
H	2.837756	1.065639	-0.384465
O	1.918064	-2.525518	0.999305
H	1.304647	-2.299156	0.286787
H	2.093268	0.845838	0.985810
H	1.504562	-3.251430	1.469455
O	-0.089422	0.837068	-0.978614
H	0.824624	1.077919	-0.540854
O	-2.002048	2.644877	-1.056446
H	-2.664492	2.074016	-1.458357
H	-2.305430	2.792540	-0.156876
O	1.913016	-0.119918	2.267516
H	2.003695	-1.030186	1.909074
H	0.977439	-0.046671	2.477764
B	-0.790808	-0.424154	-0.454493
F	0.010142	-1.495536	-0.842472
F	-0.874308	-0.352624	0.927988
F	-2.034665	-0.457643	-1.033149

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	0.994903
O2	H6	1.002697
O2	H3	0.960235
O4	H7	0.958631
O4	H5	0.967058
O8	H9	1.041692
O8	B16	1.535359
O10	H11	0.962417
O10	H12	0.960766
O13	H15	0.961704
O13	H14	0.982492
B16	F18	1.386846
B16	F17	1.392806
B16	F19	1.372277

Total SCF energy

	Value	Units
Total Energy	-705.40021993	Eh
Nuclear Repulsion	560.52842633	Eh
Electronic Energy	-1265.92864627	Eh
One Electron Energy	-2095.21731377	Eh
Two Electron Energy	829.28866751	Eh
Potential Energy	-1406.59712465	Eh
Kinetic Energy	701.19690472	Eh
Virial Ratio	2.00599449

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.72275	-9.04993	-0.32717
y	5.55025	-4.98993	0.56031
z	4.50113	-4.22167	0.27946
μ [Debye]			1.79569

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40021993	Eh
Dispersion correction	-0.00676011	Eh
Final Single Point Energy	-705.34097852	Eh
Nuclear Repulsion	560.52842633	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF28_orca
H	-0.705645	1.621169	-1.011858
O	2.077549	1.357926	0.123796
H	2.840467	1.064176	-0.379326
O	1.921585	-2.529429	0.994440
H	1.308761	-2.302010	0.280592
H	2.088196	0.847363	0.985921
H	1.501037	-3.249485	1.469659
O	-0.093169	0.837994	-0.975414
H	0.822717	1.078420	-0.540838
O	-2.001210	2.648155	-1.061934
H	-2.659286	2.072656	-1.466318
H	-2.318688	2.801826	-0.167215
O	1.916283	-0.123519	2.266060
H	2.002333	-1.033131	1.905859
H	0.983111	-0.047590	2.483177
B	-0.788698	-0.424365	-0.450109
F	0.011536	-1.492460	-0.840950
F	-0.869119	-0.353635	0.934007
F	-2.035963	-0.459969	-1.025055

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	0.994896
O2	H6	1.002022
O2	H3	0.959930
O4	H7	0.959778
O4	H5	0.967911
O8	H9	1.041877
O8	B16	1.534033
O10	H11	0.963218
O10	H12	0.961732
O13	H15	0.961101
O13	H14	0.982112
B16	F18	1.388253
B16	F17	1.390668
B16	F19	1.373863

Total SCF energy

	Value	Units
Total Energy	-705.40021894	Eh
Nuclear Repulsion	560.50718239	Eh
Electronic Energy	-1265.90740133	Eh
One Electron Energy	-2095.18141759	Eh
Two Electron Energy	829.27401626	Eh
Potential Energy	-1406.59282048	Eh
Kinetic Energy	701.19260154	Eh
Virial Ratio	2.00600066

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.70131	-9.03533	-0.33401
y	5.55930	-4.98514	0.57417
z	4.46708	-4.18914	0.27794
μ [Debye]			1.83025

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40021894	Eh
Dispersion correction	-0.00675886	Eh
Final Single Point Energy	-705.34097571	Eh
Nuclear Repulsion	560.50718239	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF28_orca
H	-0.707187	1.622711	-1.008001
O	2.077066	1.357349	0.124682
H	2.840633	1.066670	-0.379411
O	1.921919	-2.530979	0.993378
H	1.311063	-2.303704	0.278239
H	2.089945	0.844439	0.985386
H	1.498607	-3.248970	1.468405
O	-0.094973	0.839121	-0.972203
H	0.821703	1.079239	-0.539096
O	-2.002108	2.649444	-1.066686
H	-2.657965	2.072186	-1.471879
H	-2.325107	2.806832	-0.174826
O	1.917920	-0.125552	2.266977
H	2.005608	-1.033910	1.903927
H	0.984738	-0.051119	2.485293
B	-0.788237	-0.423878	-0.447192
F	0.012179	-1.490547	-0.839636
F	-0.867265	-0.354514	0.937416
F	-2.036740	-0.460719	-1.020296

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	0.995038
O2	H6	1.002025
O2	H3	0.960020
O4	H7	0.959351
O4	H5	0.967586
O8	H9	1.041889
O8	B16	1.533433
O10	H11	0.963097
O10	H12	0.961516
O13	H15	0.961265
O13	H14	0.982145
B16	F18	1.388595
B16	F17	1.390130
B16	F19	1.374251

Total SCF energy

	Value	Units
Total Energy	-705.40020420	Eh
Nuclear Repulsion	560.47830879	Eh
Electronic Energy	-1265.87851298	Eh
One Electron Energy	-2095.12817293	Eh
Two Electron Energy	829.24965995	Eh
Potential Energy	-1406.59496025	Eh
Kinetic Energy	701.19475605	Eh
Virial Ratio	2.00599755

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.69780	-9.03134	-0.33354
y	5.56017	-4.98093	0.57924
z	4.43816	-4.16996	0.26820
μ [Debye]			1.83063

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.4002042	Eh
Dispersion correction	-0.00675724	Eh
Final Single Point Energy	-705.34097006	Eh
Nuclear Repulsion	560.47830879	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF28_orca
H	-0.711635	1.626634	-1.000221
O	2.076266	1.357199	0.127621
H	2.839511	1.069765	-0.379163
O	1.924858	-2.537237	0.988731
H	1.315812	-2.306335	0.274423
H	2.092582	0.841495	0.986871
H	1.493648	-3.248295	1.465283
O	-0.099441	0.842783	-0.962482
H	0.818785	1.082552	-0.532547
O	-2.005866	2.652006	-1.080325
H	-2.656217	2.071316	-1.488462
H	-2.341513	2.819596	-0.195685
O	1.926069	-0.133200	2.266976
H	2.013095	-1.040705	1.901564
H	0.993366	-0.058802	2.489606
B	-0.788174	-0.421900	-0.439021
F	0.013528	-1.485268	-0.836164
F	-0.864417	-0.356624	0.946276
F	-2.038453	-0.460868	-1.008854

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	0.995303
O2	H6	1.002261
O2	H3	0.960204
O4	H7	0.958461
O4	H5	0.966690
O8	H9	1.041860
O8	B16	1.532249
O10	H11	0.962670
O10	H12	0.960902
O13	H15	0.961787
O13	H14	0.982173
B16	F18	1.388928
B16	F17	1.389676
B16	F19	1.374564

Total SCF energy

	Value	Units
Total Energy	-705.40013903	Eh
Nuclear Repulsion	560.32490203	Eh
Electronic Energy	-1265.72504106	Eh
One Electron Energy	-2094.83007331	Eh
Two Electron Energy	829.10503225	Eh
Potential Energy	-1406.59981343	Eh
Kinetic Energy	701.19967440	Eh
Virial Ratio	2.00599040

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.68831	-9.03069	-0.34238
y	5.56007	-4.96302	0.59706
z	4.36926	-4.11631	0.25295
μ [Debye]			1.86383

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40013903	Eh
Dispersion correction	-0.00675154	Eh
Final Single Point Energy	-705.34094919	Eh
Nuclear Repulsion	560.32490203	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF28_orca
H	-0.718116	1.631486	-0.992129
O	2.076004	1.358585	0.133599
H	2.835408	1.073361	-0.380307
O	1.928061	-2.547049	0.984562
H	1.322860	-2.308741	0.269489
H	2.097505	0.837956	0.989939
H	1.485196	-3.250430	1.461878
O	-0.104791	0.849003	-0.947312
H	0.814177	1.089630	-0.519597
O	-2.011621	2.654438	-1.099562
H	-2.654390	2.069234	-1.513063
H	-2.364204	2.836573	-0.224277
O	1.939185	-0.143634	2.266135
H	2.026341	-1.049712	1.897274
H	1.007092	-0.071078	2.491984
B	-0.789246	-0.418508	-0.427198
F	0.014967	-1.478156	-0.830837
F	-0.862338	-0.359632	0.958375
F	-2.040283	-0.459191	-0.994629

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	0.995216
O2	H6	1.002415
O2	H3	0.960285
O4	H7	0.958491
O4	H5	0.966638
O8	H9	1.041798
O8	B16	1.531529
O10	H11	0.962600
O10	H12	0.961047
O13	H15	0.961805
O13	H14	0.982157
B16	F18	1.388748
B16	F17	1.390157
B16	F19	1.374310

Total SCF energy

	Value	Units
Total Energy	-705.40005719	Eh
Nuclear Repulsion	560.04462820	Eh
Electronic Energy	-1265.44468539	Eh
One Electron Energy	-2094.27783595	Eh
Two Electron Energy	828.83315056	Eh
Potential Energy	-1406.59794394	Eh
Kinetic Energy	701.19788674	Eh
Virial Ratio	2.00599285

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.67887	-9.03796	-0.35909
y	5.55359	-4.93505	0.61853
z	4.26902	-4.04318	0.22584
μ [Debye]			1.90640

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40005719	Eh
Dispersion correction	-0.0067433	Eh
Final Single Point Energy	-705.34092384	Eh
Nuclear Repulsion	560.0446282	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF28_orca
H	-0.726411	1.638507	-0.981177
O	2.076138	1.363554	0.143476
H	2.827621	1.080246	-0.383079
O	1.931025	-2.560026	0.978210
H	1.326720	-2.313077	0.264883
H	2.105812	0.834074	0.994205
H	1.477921	-3.255632	1.458006
O	-0.110746	0.858849	-0.926074
H	0.809540	1.100432	-0.501743
O	-2.020340	2.656415	-1.127561
H	-2.654872	2.065722	-1.546020
H	-2.389740	2.853777	-0.262966
O	1.957287	-0.157973	2.262150
H	2.040981	-1.064609	1.894130
H	1.026941	-0.086258	2.495236
B	-0.790894	-0.413268	-0.411128
F	0.015619	-1.468879	-0.824970
F	-0.858296	-0.363932	0.974433
F	-2.042502	-0.453752	-0.975830

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	0.994960
O2	H6	1.002482
O2	H3	0.960339
O4	H7	0.958841
O4	H5	0.966956
O8	H9	1.041799
O8	B16	1.531683
O10	H11	0.962630
O10	H12	0.960694
O13	H15	0.961777
O13	H14	0.982055
B16	F18	1.388076
B16	F17	1.391418
B16	F19	1.373699

Total SCF energy

	Value	Units
Total Energy	-705.39994962	Eh
Nuclear Repulsion	559.67068905	Eh
Electronic Energy	-1265.07063867	Eh
One Electron Energy	-2093.54304004	Eh
Two Electron Energy	828.47240137	Eh
Potential Energy	-1406.59682050	Eh
Kinetic Energy	701.19687088	Eh
Virial Ratio	2.00599415

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.66629	-9.04807	-0.38177
y	5.53200	-4.89589	0.63610
z	4.14308	-3.94329	0.19979
μ [Debye]			1.95288

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.39994962	Eh
Dispersion correction	-0.00673226	Eh
Final Single Point Energy	-705.34088371	Eh
Nuclear Repulsion	559.67068905	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF28_orca
H	-0.727541	1.639290	-0.983551
O	2.076583	1.366594	0.146574
H	2.825494	1.082077	-0.382585
O	1.929257	-2.563104	0.977370
H	1.322753	-2.315301	0.265972
H	2.106661	0.834951	0.995756
H	1.479077	-3.260603	1.456989
O	-0.110766	0.861255	-0.921567
H	0.808230	1.105188	-0.495628
O	-2.021192	2.655778	-1.132501
H	-2.653818	2.064555	-1.553347
H	-2.394886	2.853190	-0.269922
O	1.962203	-0.160588	2.260910
H	2.044628	-1.065856	1.888908
H	1.032408	-0.089480	2.495503
B	-0.791210	-0.411689	-0.407481
F	0.014528	-1.467408	-0.822609
F	-0.857914	-0.363571	0.977836
F	-2.042696	-0.451100	-0.972488

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	0.994782
O2	H6	1.002327
O2	H3	0.960118
O4	H7	0.958750
O4	H5	0.967130
O8	H9	1.041864
O8	B16	1.532212
O10	H11	0.962742
O10	H12	0.960553
O13	H15	0.961566
O13	H14	0.982186
B16	F18	1.387756
B16	F17	1.391434
B16	F19	1.373682

Total SCF energy

	Value	Units
Total Energy	-705.39994970	Eh
Nuclear Repulsion	559.62182560	Eh
Electronic Energy	-1265.02177530	Eh
One Electron Energy	-2093.44501394	Eh
Two Electron Energy	828.42323864	Eh
Potential Energy	-1406.59816958	Eh
Kinetic Energy	701.19821987	Eh
Virial Ratio	2.00599221

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.66519	-9.05279	-0.38760
y	5.51868	-4.88552	0.63315
z	4.11153	-3.92168	0.18985
μ [Debye]			1.94769

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.3999497	Eh
Dispersion correction	-0.00673083	Eh
Final Single Point Energy	-705.34088486	Eh
Nuclear Repulsion	559.6218256	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF28_orca
H	-0.727541	1.639290	-0.983551
O	2.076583	1.366594	0.146574
H	2.825494	1.082077	-0.382585
O	1.929257	-2.563104	0.977370
H	1.322753	-2.315301	0.265972
H	2.106661	0.834951	0.995756
H	1.479077	-3.260603	1.456989
O	-0.110766	0.861255	-0.921567
H	0.808230	1.105188	-0.495628
O	-2.021192	2.655778	-1.132501
H	-2.653818	2.064555	-1.553347
H	-2.394886	2.853190	-0.269922
O	1.962203	-0.160588	2.260910
H	2.044628	-1.065856	1.888908
H	1.032408	-0.089480	2.495503
B	-0.791210	-0.411689	-0.407481
F	0.014528	-1.467408	-0.822609
F	-0.857914	-0.363571	0.977836
F	-2.042696	-0.451100	-0.972488

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	0.994782
O2	H6	1.002327
O2	H3	0.960118
O4	H7	0.958750
O4	H5	0.967130
O8	H9	1.041864
O8	B16	1.532212
O10	H11	0.962742
O10	H12	0.960553
O13	H15	0.961566
O13	H14	0.982186
B16	F18	1.387756
B16	F17	1.391434
B16	F19	1.373682

Total SCF energy

	Value	Units
Total Energy	-705.39995657	Eh
Nuclear Repulsion	559.62182560	Eh
Electronic Energy	-1265.02178217	Eh
One Electron Energy	-2093.44536270	Eh
Two Electron Energy	828.42358053	Eh
Potential Energy	-1406.59859996	Eh
Kinetic Energy	701.19864339	Eh
Virial Ratio	2.00599162

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.66519	-9.05278	-0.38760
y	5.51868	-4.88553	0.63315
z	4.11153	-3.92159	0.18994
μ [Debye]			1.94772

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.39995657	Eh
Dispersion correction	-0.00673083	Eh
Final Single Point Energy	-705.34089173	Eh
Nuclear Repulsion	559.6218256	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