/6H2O/6Agua-solo/acidity/gas CONF6

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF6_orca
O	0.250898	0.017164	-1.375430
H	-1.063020	-0.817406	-0.399024
H	0.420837	0.068101	-2.317980
H	-0.746478	1.267572	-1.059866
H	0.909902	-1.589819	-0.923713
H	1.409741	0.426613	-0.342465
O	-0.312831	1.154810	1.898451
H	0.573942	0.935505	1.550291
O	-1.592375	-1.104255	0.372572
H	-1.259862	-0.516087	1.067582
H	-0.704703	1.646489	1.159514
H	2.159237	-0.463445	0.627526
O	1.150683	-2.416564	-0.444971
H	0.381735	-2.512632	0.126334
O	-1.432293	1.926456	-0.733385
H	-2.171826	1.347089	-0.532819
O	2.021179	0.473050	0.455825

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.959101
H2	O9	0.978703
H4	O15	1.005515
H5	O13	0.985229
H6	O17	1.006618
O7	H11	0.970227
O7	H8	0.977587
O9	H10	0.969301
H12	O17	0.962062
O13	H14	0.962756
O15	H16	0.960626

Total SCF energy

	Value	Units
Total Energy	-457.11917903	Eh
Nuclear Repulsion	295.05412330	Eh
Electronic Energy	-752.17330233	Eh
One Electron Energy	-1228.90922738	Eh
Two Electron Energy	476.73592505	Eh
Potential Energy	-911.57783221	Eh
Kinetic Energy	454.45865318	Eh
Virial Ratio	2.00585427

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.20736	0.02742	-0.17994
y	-0.25281	0.12643	-0.12639
z	-1.14426	0.60636	-0.53790
μ [Debye]			1.47707

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11917903	Eh
Dispersion correction	-0.00635378	Eh
Final Single Point Energy	-457.07459818	Eh
Nuclear Repulsion	295.0541233	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF6_orca
O	0.246117	0.016013	-1.377634
H	-1.065487	-0.817255	-0.398884
H	0.412839	0.065644	-2.320033
H	-0.717350	1.285040	-1.019899
H	0.906121	-1.594829	-0.930691
H	1.409972	0.424531	-0.345773
O	-0.311262	1.173511	1.903107
H	0.566794	0.926116	1.551692
O	-1.594813	-1.103091	0.372242
H	-1.255261	-0.521941	1.068863
H	-0.706854	1.639495	1.150026
H	2.157221	-0.459702	0.630965
O	1.151401	-2.415832	-0.445612
H	0.383346	-2.513411	0.124976
O	-1.445810	1.931360	-0.757814
H	-2.161438	1.331283	-0.530588
O	2.019230	0.475709	0.453502

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.958319
H2	O9	0.978020
H4	O15	1.008500
H5	O13	0.984637
H6	O17	1.006308
O7	H11	0.969930
O7	H8	0.977588
O9	H10	0.968665
H12	O17	0.962044
O13	H14	0.961770
O15	H16	0.961170

Total SCF energy

	Value	Units
Total Energy	-457.11866884	Eh
Nuclear Repulsion	294.63488027	Eh
Electronic Energy	-751.75354911	Eh
One Electron Energy	-1227.99709784	Eh
Two Electron Energy	476.24354873	Eh
Potential Energy	-911.57459892	Eh
Kinetic Energy	454.45593008	Eh
Virial Ratio	2.00585918

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.15881	0.02253	-0.13627
y	-0.31711	0.12751	-0.18960
z	-1.08410	0.58966	-0.49444
μ [Debye]			1.38985

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11866884	Eh
Dispersion correction	-0.00635469	Eh
Final Single Point Energy	-457.07438748	Eh
Nuclear Repulsion	294.63488027	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF6_orca
O	0.250003	0.017312	-1.375538
H	-1.064856	-0.814873	-0.399632
H	0.414222	0.064751	-2.318371
H	-0.736423	1.273688	-1.046711
H	0.908127	-1.594662	-0.929366
H	1.413576	0.425281	-0.344863
O	-0.313239	1.163714	1.900179
H	0.570882	0.936642	1.552154
O	-1.593891	-1.103237	0.370793
H	-1.256819	-0.522581	1.068718
H	-0.706792	1.645455	1.156940
H	2.158153	-0.460732	0.631962
O	1.150597	-2.417741	-0.446715
H	0.383140	-2.514017	0.124665
O	-1.435093	1.927027	-0.739614
H	-2.167358	1.341652	-0.532156
O	2.020537	0.474962	0.455997

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.958203
H2	O9	0.978052
H4	O15	1.004639
H5	O13	0.984481
H6	O17	1.006105
O7	H11	0.969207
O7	H8	0.976910
O9	H10	0.968441
H12	O17	0.961990
O13	H14	0.961631
O15	H16	0.960164

Total SCF energy

	Value	Units
Total Energy	-457.11904437	Eh
Nuclear Repulsion	294.91804881	Eh
Electronic Energy	-752.03709318	Eh
One Electron Energy	-1228.61400173	Eh
Two Electron Energy	476.57690855	Eh
Potential Energy	-911.58864682	Eh
Kinetic Energy	454.46960245	Eh
Virial Ratio	2.00582975

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.19225	0.02546	-0.16680
y	-0.27989	0.12819	-0.15170
z	-1.12531	0.60088	-0.52444
μ [Debye]			1.45098

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11904437	Eh
Dispersion correction	-0.00635131	Eh
Final Single Point Energy	-457.07464901	Eh
Nuclear Repulsion	294.91804881	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF6_orca
O	0.250917	0.016290	-1.375952
H	-1.062014	-0.815056	-0.399572
H	0.411099	0.062673	-2.319479
H	-0.736195	1.273650	-1.047041
H	0.914662	-1.593813	-0.925892
H	1.409875	0.429450	-0.339895
O	-0.311705	1.167368	1.901560
H	0.571948	0.941660	1.552017
O	-1.591337	-1.105732	0.369855
H	-1.262368	-0.520429	1.067272
H	-0.708571	1.646299	1.158239
H	2.155718	-0.461637	0.631838
O	1.147661	-2.424599	-0.452461
H	0.382348	-2.515955	0.122357
O	-1.434893	1.926751	-0.739185
H	-2.166623	1.340968	-0.530490
O	2.024243	0.474754	0.455269

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.958151
H2	O9	0.978107
H4	O15	1.004736
H5	O13	0.984190
H6	O17	1.005876
O7	H11	0.969228
O7	H8	0.976712
O9	H10	0.968086
H12	O17	0.961920
O13	H14	0.961491
O15	H16	0.960273

Total SCF energy

	Value	Units
Total Energy	-457.11893194	Eh
Nuclear Repulsion	294.75085279	Eh
Electronic Energy	-751.86978473	Eh
One Electron Energy	-1228.26393072	Eh
Two Electron Energy	476.39414599	Eh
Potential Energy	-911.58820234	Eh
Kinetic Energy	454.46927040	Eh
Virial Ratio	2.00583023

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.20647	0.02818	-0.17829
y	-0.26274	0.12629	-0.13645
z	-1.11100	0.59729	-0.51371
μ [Debye]			1.42499

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11893194	Eh
Dispersion correction	-0.00634738	Eh
Final Single Point Energy	-457.07463883	Eh
Nuclear Repulsion	294.75085279	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF6_orca
O	0.251230	0.017057	-1.375268
H	-1.058614	-0.816573	-0.399440
H	0.407213	0.061228	-2.319585
H	-0.735816	1.274744	-1.045850
H	0.911765	-1.597573	-0.929651
H	1.414374	0.427758	-0.341972
O	-0.312910	1.171193	1.902545
H	0.570780	0.943962	1.554581
O	-1.592977	-1.103547	0.368026
H	-1.261695	-0.522132	1.067301
H	-0.708608	1.649140	1.158050
H	2.157498	-0.460650	0.633863
O	1.150730	-2.422417	-0.449523
H	0.380702	-2.521605	0.117459
O	-1.435680	1.926829	-0.738293
H	-2.166859	1.340032	-0.530369
O	2.023634	0.475196	0.456567

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.958132
H2	O9	0.978214
H4	O15	1.004796
H5	O13	0.983867
H6	O17	1.005541
O7	H11	0.969166
O7	H8	0.976535
O9	H10	0.967872
H12	O17	0.961853
O13	H14	0.961379
O15	H16	0.960305

Total SCF energy

	Value	Units
Total Energy	-457.11889672	Eh
Nuclear Repulsion	294.71090679	Eh
Electronic Energy	-751.82980352	Eh
One Electron Energy	-1228.19390651	Eh
Two Electron Energy	476.36410299	Eh
Potential Energy	-911.58894754	Eh
Kinetic Energy	454.47005082	Eh
Virial Ratio	2.00582843

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.20443	0.02955	-0.17488
y	-0.28531	0.12854	-0.15676
z	-1.12282	0.60001	-0.52281
μ [Debye]			1.45681

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11889672	Eh
Dispersion correction	-0.00634334	Eh
Final Single Point Energy	-457.07465322	Eh
Nuclear Repulsion	294.71090679	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF6_orca
O	0.249987	0.016802	-1.373890
H	-1.061734	-0.809818	-0.402157
H	0.403195	0.059305	-2.318737
H	-0.735840	1.275196	-1.043758
H	0.914121	-1.598340	-0.929780
H	1.421567	0.422996	-0.346720
O	-0.315605	1.176144	1.903299
H	0.567903	0.944496	1.558145
O	-1.590850	-1.104780	0.366227
H	-1.258986	-0.526369	1.067766
H	-0.707798	1.653391	1.156541
H	2.159868	-0.458927	0.637823
O	1.148619	-2.427735	-0.455303
H	0.382911	-2.521398	0.118489
O	-1.436608	1.926750	-0.737572
H	-2.167209	1.339094	-0.530313
O	2.021224	0.475835	0.458381

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.958131
H2	O9	0.978458
H4	O15	1.004663
H5	O13	0.983877
H6	O17	1.005270
O7	H11	0.969138
O7	H8	0.976411
O9	H10	0.967910
H12	O17	0.961874
O13	H14	0.961415
O15	H16	0.960247

Total SCF energy

	Value	Units
Total Energy	-457.11881146	Eh
Nuclear Repulsion	294.63721275	Eh
Electronic Energy	-751.75602421	Eh
One Electron Energy	-1228.04912861	Eh
Two Electron Energy	476.29310440	Eh
Potential Energy	-911.58965488	Eh
Kinetic Energy	454.47084342	Eh
Virial Ratio	2.00582649

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.18715	0.02607	-0.16108
y	-0.28222	0.13130	-0.15092
z	-1.11589	0.59804	-0.51784
μ [Debye]			1.43084

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11881146	Eh
Dispersion correction	-0.00633975	Eh
Final Single Point Energy	-457.07464057	Eh
Nuclear Repulsion	294.63721275	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF6_orca
O	0.250437	0.016251	-1.373697
H	-1.058602	-0.811369	-0.401822
H	0.403418	0.058722	-2.318592
H	-0.736189	1.274504	-1.044323
H	0.912263	-1.600437	-0.931705
H	1.416517	0.427034	-0.341509
O	-0.314364	1.176967	1.903520
H	0.568918	0.947225	1.556770
O	-1.591182	-1.103766	0.365316
H	-1.259554	-0.525644	1.067181
H	-0.709000	1.653169	1.157303
H	2.157504	-0.460485	0.636675
O	1.150554	-2.426584	-0.453620
H	0.382475	-2.524073	0.116403
O	-1.436009	1.926580	-0.737322
H	-2.166893	1.339429	-0.529660
O	2.024470	0.475121	0.457521

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.958141
H2	O9	0.978590
H4	O15	1.004590
H5	O13	0.983802
H6	O17	1.005171
O7	H11	0.969198
O7	H8	0.976322
O9	H10	0.967893
H12	O17	0.961849
O13	H14	0.961445
O15	H16	0.960240

Total SCF energy

	Value	Units
Total Energy	-457.11882655	Eh
Nuclear Repulsion	294.62189498	Eh
Electronic Energy	-751.74072152	Eh
One Electron Energy	-1228.01489555	Eh
Two Electron Energy	476.27417402	Eh
Potential Energy	-911.58960346	Eh
Kinetic Energy	454.47077691	Eh
Virial Ratio	2.00582667

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.20414	0.03001	-0.17414
y	-0.28592	0.13050	-0.15542
z	-1.11726	0.59726	-0.52000
μ [Debye]			1.44877

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11882655	Eh
Dispersion correction	-0.00634017	Eh
Final Single Point Energy	-457.07465474	Eh
Nuclear Repulsion	294.62189498	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF6_orca
O	0.249094	0.015957	-1.373566
H	-1.052363	-0.815404	-0.400869
H	0.400051	0.057767	-2.318846
H	-0.735941	1.275542	-1.043812
H	0.915227	-1.599452	-0.929667
H	1.416959	0.425433	-0.341593
O	-0.314430	1.178677	1.904280
H	0.569417	0.951536	1.557870
O	-1.591379	-1.102742	0.364033
H	-1.262623	-0.522899	1.065546
H	-0.710546	1.653238	1.157725
H	2.159007	-0.460969	0.636672
O	1.150642	-2.428180	-0.454685
H	0.380813	-2.526594	0.112774
O	-1.436405	1.927123	-0.737070
H	-2.166515	1.339239	-0.528436
O	2.023755	0.474373	0.458085

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.958170
H2	O9	0.978865
H4	O15	1.004638
H5	O13	0.983778
H6	O17	1.005028
O7	H11	0.969258
O7	H8	0.976104
O9	H10	0.967687
H12	O17	0.961796
O13	H14	0.961422
O15	H16	0.960311

Total SCF energy

	Value	Units
Total Energy	-457.11881849	Eh
Nuclear Repulsion	294.59085260	Eh
Electronic Energy	-751.70967109	Eh
One Electron Energy	-1227.95153629	Eh
Two Electron Energy	476.24186520	Eh
Potential Energy	-911.58973362	Eh
Kinetic Energy	454.47091513	Eh
Virial Ratio	2.00582634

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.19788	0.03105	-0.16683
y	-0.28744	0.13109	-0.15635
z	-1.11574	0.59671	-0.51903
μ [Debye]			1.44160

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11881849	Eh
Dispersion correction	-0.00633859	Eh
Final Single Point Energy	-457.07465313	Eh
Nuclear Repulsion	294.5908526	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF6_orca
O	0.249029	0.015388	-1.372887
H	-1.054099	-0.811093	-0.402481
H	0.398724	0.056373	-2.318405
H	-0.736261	1.275310	-1.043607
H	0.914424	-1.600997	-0.931031
H	1.417330	0.425568	-0.341173
O	-0.314580	1.181703	1.904983
H	0.568308	0.950644	1.558702
O	-1.588611	-1.104536	0.363425
H	-1.262535	-0.523636	1.065271
H	-0.709939	1.654673	1.157011
H	2.158710	-0.460788	0.637683
O	1.151831	-2.428115	-0.454372
H	0.381139	-2.528357	0.111630
O	-1.436365	1.926945	-0.736316
H	-2.166612	1.339055	-0.528228
O	2.024271	0.474508	0.458236

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.958172
H2	O9	0.978991
H4	O15	1.004590
H5	O13	0.983712
H6	O17	1.004902
O7	H11	0.969263
O7	H8	0.976110
O9	H10	0.967656
H12	O17	0.961797
O13	H14	0.961443
O15	H16	0.960300

Total SCF energy

	Value	Units
Total Energy	-457.11880997	Eh
Nuclear Repulsion	294.57900115	Eh
Electronic Energy	-751.69781112	Eh
One Electron Energy	-1227.92891445	Eh
Two Electron Energy	476.23110332	Eh
Potential Energy	-911.58992023	Eh
Kinetic Energy	454.47111026	Eh
Virial Ratio	2.00582589

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.20812	0.03307	-0.17504
y	-0.28907	0.13198	-0.15709
z	-1.12048	0.59656	-0.52392
μ [Debye]			1.45974

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11880997	Eh
Dispersion correction	-0.00633803	Eh
Final Single Point Energy	-457.07465433	Eh
Nuclear Repulsion	294.57900115	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF6_orca
O	0.249029	0.015388	-1.372887
H	-1.054099	-0.811093	-0.402481
H	0.398724	0.056373	-2.318405
H	-0.736261	1.275310	-1.043607
H	0.914424	-1.600997	-0.931031
H	1.417330	0.425568	-0.341173
O	-0.314580	1.181703	1.904983
H	0.568308	0.950644	1.558702
O	-1.588611	-1.104536	0.363425
H	-1.262535	-0.523636	1.065271
H	-0.709939	1.654673	1.157011
H	2.158710	-0.460788	0.637683
O	1.151831	-2.428115	-0.454372
H	0.381139	-2.528357	0.111630
O	-1.436365	1.926945	-0.736316
H	-2.166612	1.339055	-0.528228
O	2.024271	0.474508	0.458236

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.958172
H2	O9	0.978991
H4	O15	1.004590
H5	O13	0.983712
H6	O17	1.004902
O7	H11	0.969263
O7	H8	0.976110
O9	H10	0.967656
H12	O17	0.961797
O13	H14	0.961443
O15	H16	0.960300

Total SCF energy

	Value	Units
Total Energy	-457.11880941	Eh
Nuclear Repulsion	294.57900115	Eh
Electronic Energy	-751.69781056	Eh
One Electron Energy	-1227.92887323	Eh
Two Electron Energy	476.23106267	Eh
Potential Energy	-911.58987886	Eh
Kinetic Energy	454.47106945	Eh
Virial Ratio	2.00582598

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.20812	0.03315	-0.17497
y	-0.28907	0.13198	-0.15709
z	-1.12048	0.59660	-0.52388
μ [Debye]			1.45957

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11880941	Eh
Dispersion correction	-0.00633803	Eh
Final Single Point Energy	-457.07465376	Eh
Nuclear Repulsion	294.57900115	Eh

Title:	/6H2O/6Agua-solo/acidity/gas CONF6_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498844
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H11O6
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

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