/6H2O/6Agua-solo/acidity/gas CONF13

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF13_orca
O	-0.221255	0.138929	-1.386877
H	0.783252	1.038067	-0.513224
H	-0.316085	0.285920	-2.329088
H	-1.320585	1.457070	-0.686734
H	0.740014	-1.090270	-1.250760
H	1.228139	-1.464216	0.878851
O	-1.733506	-0.911432	0.762967
H	-0.926202	-0.968985	1.293802
O	1.247586	1.536941	0.226311
H	0.512800	2.050541	0.575926
H	-1.373800	-0.700558	-0.118450
H	1.214471	-0.033016	1.357087
O	1.455066	-1.792967	-1.088971
H	2.266256	-1.282771	-1.119144
O	-1.848396	1.990620	-0.057006
H	-2.107322	1.297354	0.560743
O	1.102979	-0.942537	1.687866

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	0.958311
H2	O9	1.005681
H4	O15	0.979703
H5	O13	1.015509
H6	O17	0.970731
O7	H8	0.967904
O7	H11	0.975065
O9	H10	0.962251
H12	O17	0.974204
O13	H14	0.958770
O15	H16	0.963989

Total SCF energy

	Value	Units
Total Energy	-457.11681732	Eh
Nuclear Repulsion	294.19140208	Eh
Electronic Energy	-751.30821941	Eh
One Electron Energy	-1227.24429346	Eh
Two Electron Energy	475.93607405	Eh
Potential Energy	-911.59365182	Eh
Kinetic Energy	454.47683449	Eh
Virial Ratio	2.00580884

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.58511	-0.02292	0.56219
y	0.46487	-0.16928	0.29559
z	-1.35736	0.67097	-0.68638
μ [Debye]			2.37703

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11681732	Eh
Dispersion correction	-0.00629272	Eh
Final Single Point Energy	-457.07286883	Eh
Nuclear Repulsion	294.19140208	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF13_orca
O	-0.222109	0.141359	-1.387892
H	0.793169	1.019378	-0.502843
H	-0.317177	0.287086	-2.330294
H	-1.324441	1.456761	-0.688102
H	0.738755	-1.089310	-1.245850
H	1.220321	-1.463450	0.877935
O	-1.733016	-0.905124	0.762956
H	-0.925255	-0.972089	1.292108
O	1.251448	1.547046	0.221456
H	0.506201	2.043442	0.574080
H	-1.372006	-0.700286	-0.119468
H	1.204790	-0.031122	1.353171
O	1.455742	-1.791790	-1.090502
H	2.265947	-1.279991	-1.119275
O	-1.844497	1.991704	-0.053391
H	-2.110082	1.296428	0.559262
O	1.115623	-0.941349	1.689949

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	0.958330
H2	O9	1.006510
H4	O15	0.979531
H5	O13	1.015717
H6	O17	0.971040
O7	H8	0.967969
O7	H11	0.975171
O9	H10	0.962365
H12	O17	0.974620
O13	H14	0.958748
O15	H16	0.963996

Total SCF energy

	Value	Units
Total Energy	-457.11671567	Eh
Nuclear Repulsion	294.05097755	Eh
Electronic Energy	-751.16769322	Eh
One Electron Energy	-1226.92903822	Eh
Two Electron Energy	475.76134500	Eh
Potential Energy	-911.58859854	Eh
Kinetic Energy	454.47188287	Eh
Virial Ratio	2.00581957

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.53580	-0.01802	0.51778
y	0.41181	-0.15743	0.25437
z	-1.35327	0.66673	-0.68654
μ [Debye]			2.27932

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11671567	Eh
Dispersion correction	-0.00629713	Eh
Final Single Point Energy	-457.07279784	Eh
Nuclear Repulsion	294.05097755	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF13_orca
O	-0.222459	0.139705	-1.387312
H	0.788475	1.027225	-0.507241
H	-0.318042	0.285483	-2.329635
H	-1.321814	1.458045	-0.686530
H	0.740067	-1.089308	-1.249670
H	1.225671	-1.464069	0.878929
O	-1.733336	-0.909127	0.761849
H	-0.926341	-0.970277	1.292658
O	1.249427	1.542571	0.223259
H	0.508880	2.046592	0.574522
H	-1.372445	-0.699144	-0.119422
H	1.210499	-0.032246	1.355213
O	1.455393	-1.792029	-1.088835
H	2.266410	-1.281561	-1.118716
O	-1.846674	1.991698	-0.054699
H	-2.108883	1.297037	0.560028
O	1.108583	-0.941902	1.688902

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	0.958311
H2	O9	1.005827
H4	O15	0.979527
H5	O13	1.015567
H6	O17	0.970785
O7	H8	0.967852
O7	H11	0.975179
O9	H10	0.962202
H12	O17	0.974274
O13	H14	0.958759
O15	H16	0.963949

Total SCF energy

	Value	Units
Total Energy	-457.11680859	Eh
Nuclear Repulsion	294.12436270	Eh
Electronic Energy	-751.24117129	Eh
One Electron Energy	-1227.09265579	Eh
Two Electron Energy	475.85148451	Eh
Potential Energy	-911.59305594	Eh
Kinetic Energy	454.47624735	Eh
Virial Ratio	2.00581012

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.56498	-0.02082	0.54416
y	0.43782	-0.16300	0.27483
z	-1.35467	0.66823	-0.68645
μ [Debye]			2.33355

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11680859	Eh
Dispersion correction	-0.00629493	Eh
Final Single Point Energy	-457.07287605	Eh
Nuclear Repulsion	294.1243627	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF13_orca
O	-0.221738	0.137113	-1.386754
H	0.781615	1.041106	-0.515268
H	-0.319473	0.281594	-2.329070
H	-1.321585	1.458351	-0.686686
H	0.739010	-1.092202	-1.245008
H	1.225567	-1.464344	0.878034
O	-1.734150	-0.903593	0.760563
H	-0.927875	-0.972611	1.291539
O	1.247144	1.535964	0.225604
H	0.513936	2.051439	0.575772
H	-1.370859	-0.700647	-0.121568
H	1.213134	-0.033943	1.358725
O	1.457651	-1.792842	-1.089951
H	2.266795	-1.279322	-1.118811
O	-1.844714	1.991416	-0.052810
H	-2.109022	1.295432	0.559636
O	1.107975	-0.944214	1.689353

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	0.958325
H2	O9	1.005233
H4	O15	0.979602
H5	O13	1.015571
H6	O17	0.970877
O7	H8	0.967873
O7	H11	0.975358
O9	H10	0.962251
H12	O17	0.974149
O13	H14	0.958775
O15	H16	0.964024

Total SCF energy

	Value	Units
Total Energy	-457.11685923	Eh
Nuclear Repulsion	294.21930978	Eh
Electronic Energy	-751.33616901	Eh
One Electron Energy	-1227.30282701	Eh
Two Electron Energy	475.96665800	Eh
Potential Energy	-911.59387973	Eh
Kinetic Energy	454.47702050	Eh
Virial Ratio	2.00580852

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.56204	-0.01956	0.54248
y	0.45466	-0.16466	0.29000
z	-1.36144	0.67230	-0.68914
μ [Debye]			2.34795

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11685923	Eh
Dispersion correction	-0.00629384	Eh
Final Single Point Energy	-457.07286638	Eh
Nuclear Repulsion	294.21930978	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF13_orca
O	-0.222809	0.136916	-1.386346
H	0.783504	1.036811	-0.512984
H	-0.320815	0.281230	-2.328658
H	-1.320591	1.459752	-0.685536
H	0.740491	-1.090792	-1.249179
H	1.228272	-1.464664	0.878885
O	-1.733888	-0.910952	0.758789
H	-0.928349	-0.968980	1.291967
O	1.247589	1.537976	0.224617
H	0.511965	2.049553	0.575413
H	-1.371532	-0.697430	-0.121266
H	1.213648	-0.033891	1.358123
O	1.456851	-1.792318	-1.088264
H	2.267151	-1.280682	-1.118009
O	-1.847242	1.992417	-0.054383
H	-2.107441	1.297578	0.561056
O	1.106607	-0.943831	1.689073

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	0.958323
H2	O9	1.005284
H4	O15	0.979514
H5	O13	1.015482
H6	O17	0.970811
O7	H8	0.967750
O7	H11	0.975392
O9	H10	0.962243
H12	O17	0.974154
O13	H14	0.958771
O15	H16	0.963986

Total SCF energy

	Value	Units
Total Energy	-457.11682135	Eh
Nuclear Repulsion	294.16025517	Eh
Electronic Energy	-751.27707653	Eh
One Electron Energy	-1227.17628674	Eh
Two Electron Energy	475.89921022	Eh
Potential Energy	-911.59443411	Eh
Kinetic Energy	454.47761275	Eh
Virial Ratio	2.00580713

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.57408	-0.02032	0.55376
y	0.46332	-0.16617	0.29715
z	-1.35544	0.66851	-0.68693
μ [Debye]			2.36650

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11682135	Eh
Dispersion correction	-0.0062932	Eh
Final Single Point Energy	-457.07288668	Eh
Nuclear Repulsion	294.16025517	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF13_orca
O	-0.224392	0.138160	-1.386198
H	0.788420	1.026731	-0.507177
H	-0.322734	0.281773	-2.328554
H	-1.322454	1.460171	-0.685893
H	0.741611	-1.088634	-1.252451
H	1.230267	-1.465157	0.880812
O	-1.734625	-0.900220	0.759543
H	-0.928924	-0.974950	1.290605
O	1.248711	1.542626	0.223078
H	0.508276	2.047590	0.573116
H	-1.369564	-0.699681	-0.122610
H	1.216341	-0.033277	1.355928
O	1.455980	-1.791159	-1.087032
H	2.267253	-1.281107	-1.116871
O	-1.845913	1.992242	-0.051773
H	-2.109124	1.295412	0.560146
O	1.104285	-0.941827	1.688630

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	0.958296
H2	O9	1.005628
H4	O15	0.979396
H5	O13	1.015494
H6	O17	0.970729
O7	H8	0.967866
O7	H11	0.975541
O9	H10	0.962164
H12	O17	0.974018
O13	H14	0.958753
O15	H16	0.964000

Total SCF energy

	Value	Units
Total Energy	-457.11691928	Eh
Nuclear Repulsion	294.24279937	Eh
Electronic Energy	-751.35971865	Eh
One Electron Energy	-1227.34776922	Eh
Two Electron Energy	475.98805056	Eh
Potential Energy	-911.59268521	Eh
Kinetic Energy	454.47576593	Eh
Virial Ratio	2.00581143

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.58137	-0.02356	0.55781
y	0.41662	-0.15845	0.25817
z	-1.36202	0.67226	-0.68975
μ [Debye]			2.34833

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11691928	Eh
Dispersion correction	-0.00629548	Eh
Final Single Point Energy	-457.07286918	Eh
Nuclear Repulsion	294.24279937	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF13_orca
O	-0.223593	0.137043	-1.386832
H	0.786143	1.030990	-0.509752
H	-0.322501	0.279933	-2.329243
H	-1.321714	1.460481	-0.685475
H	0.740195	-1.090721	-1.247064
H	1.227033	-1.464732	0.879008
O	-1.733824	-0.908753	0.757860
H	-0.928497	-0.970157	1.290884
O	1.248543	1.540335	0.223335
H	0.510438	2.048149	0.574183
H	-1.370565	-0.695863	-0.122146
H	1.211415	-0.033839	1.357450
O	1.457806	-1.791781	-1.089102
H	2.267305	-1.278841	-1.117588
O	-1.846258	1.993094	-0.052740
H	-2.108140	1.297189	0.560797
O	1.109625	-0.943831	1.689724

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	0.958300
H2	O9	1.005317
H4	O15	0.979376
H5	O13	1.015580
H6	O17	0.970764
O7	H8	0.967697
O7	H11	0.975546
O9	H10	0.962169
H12	O17	0.974091
O13	H14	0.958753
O15	H16	0.963999

Total SCF energy

	Value	Units
Total Energy	-457.11681728	Eh
Nuclear Repulsion	294.12184545	Eh
Electronic Energy	-751.23866273	Eh
One Electron Energy	-1227.08888680	Eh
Two Electron Energy	475.85022407	Eh
Potential Energy	-911.59337165	Eh
Kinetic Energy	454.47655437	Eh
Virial Ratio	2.00580946

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.56172	-0.01884	0.54288
y	0.44927	-0.16223	0.28705
z	-1.35249	0.66701	-0.68547
μ [Debye]			2.33927

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11681728	Eh
Dispersion correction	-0.00629448	Eh
Final Single Point Energy	-457.07288936	Eh
Nuclear Repulsion	294.12184545	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF13_orca
O	-0.224322	0.135368	-1.385349
H	0.783859	1.035841	-0.512779
H	-0.325023	0.277806	-2.327650
H	-1.321458	1.461613	-0.685138
H	0.742096	-1.090368	-1.251680
H	1.228965	-1.465390	0.879991
O	-1.734349	-0.908691	0.756067
H	-0.929905	-0.969740	1.290454
O	1.247793	1.538411	0.223740
H	0.511750	2.049083	0.575061
H	-1.369748	-0.696457	-0.123659
H	1.214013	-0.034507	1.358745
O	1.457895	-1.791358	-1.086342
H	2.268293	-1.279943	-1.117364
O	-1.846949	1.993600	-0.052651
H	-2.106913	1.297743	0.561822
O	1.107414	-0.944316	1.690029

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	0.958311
H2	O9	1.005123
H4	O15	0.979383
H5	O13	1.015427
H6	O17	0.970801
O7	H8	0.967691
O7	H11	0.975651
O9	H10	0.962274
H12	O17	0.974097
O13	H14	0.958777
O15	H16	0.964041

Total SCF energy

	Value	Units
Total Energy	-457.11684123	Eh
Nuclear Repulsion	294.17288481	Eh
Electronic Energy	-751.28972604	Eh
One Electron Energy	-1227.20488581	Eh
Two Electron Energy	475.91515978	Eh
Potential Energy	-911.59371914	Eh
Kinetic Energy	454.47687791	Eh
Virial Ratio	2.00580880

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.57319	-0.01945	0.55374
y	0.45664	-0.16345	0.29319
z	-1.36022	0.66834	-0.69188
μ [Debye]			2.37259

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11684123	Eh
Dispersion correction	-0.0062932	Eh
Final Single Point Energy	-457.0728901	Eh
Nuclear Repulsion	294.17288481	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF13_orca
O	-0.224464	0.135753	-1.385959
H	0.785510	1.032679	-0.510987
H	-0.325196	0.277507	-2.328340
H	-1.321557	1.462082	-0.684837
H	0.740668	-1.091046	-1.247567
H	1.230019	-1.465420	0.879923
O	-1.734354	-0.908246	0.755450
H	-0.930163	-0.970406	1.290046
O	1.248078	1.540051	0.223156
H	0.510328	2.048342	0.574194
H	-1.369194	-0.695371	-0.123990
H	1.215261	-0.034558	1.358259
O	1.458327	-1.791673	-1.088531
H	2.267677	-1.278423	-1.116578
O	-1.846870	1.993871	-0.052134
H	-2.107269	1.297625	0.561713
O	1.106610	-0.944072	1.689483

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	0.958292
H2	O9	1.005167
H4	O15	0.979319
H5	O13	1.015483
H6	O17	0.970784
O7	H8	0.967667
O7	H11	0.975742
O9	H10	0.962217
H12	O17	0.974028
O13	H14	0.958780
O15	H16	0.964041

Total SCF energy

	Value	Units
Total Energy	-457.11684221	Eh
Nuclear Repulsion	294.14847406	Eh
Electronic Energy	-751.26531628	Eh
One Electron Energy	-1227.14908692	Eh
Two Electron Energy	475.88377065	Eh
Potential Energy	-911.59301587	Eh
Kinetic Energy	454.47617365	Eh
Virial Ratio	2.00581036

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.57356	-0.02008	0.55348
y	0.45028	-0.16194	0.28834
z	-1.35063	0.66710	-0.68353
μ [Debye]			2.35263

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11684221	Eh
Dispersion correction	-0.00629402	Eh
Final Single Point Energy	-457.07289404	Eh
Nuclear Repulsion	294.14847406	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF13_orca
O	-0.224464	0.135753	-1.385959
H	0.785510	1.032679	-0.510987
H	-0.325196	0.277507	-2.328340
H	-1.321557	1.462082	-0.684837
H	0.740668	-1.091046	-1.247567
H	1.230019	-1.465420	0.879923
O	-1.734354	-0.908246	0.755450
H	-0.930163	-0.970406	1.290046
O	1.248078	1.540051	0.223156
H	0.510328	2.048342	0.574194
H	-1.369194	-0.695371	-0.123990
H	1.215261	-0.034558	1.358259
O	1.458327	-1.791673	-1.088531
H	2.267677	-1.278423	-1.116578
O	-1.846870	1.993871	-0.052134
H	-2.107269	1.297625	0.561713
O	1.106610	-0.944072	1.689483

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	0.958292
H2	O9	1.005167
H4	O15	0.979319
H5	O13	1.015483
H6	O17	0.970784
O7	H8	0.967667
O7	H11	0.975742
O9	H10	0.962217
H12	O17	0.974028
O13	H14	0.958780
O15	H16	0.964041

Total SCF energy

	Value	Units
Total Energy	-457.11684380	Eh
Nuclear Repulsion	294.14847406	Eh
Electronic Energy	-751.26531786	Eh
One Electron Energy	-1227.14931267	Eh
Two Electron Energy	475.88399481	Eh
Potential Energy	-911.59311763	Eh
Kinetic Energy	454.47627383	Eh
Virial Ratio	2.00581014

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.57356	-0.02010	0.55346
y	0.45028	-0.16189	0.28839
z	-1.35063	0.66702	-0.68361
μ [Debye]			2.35279

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.1168438	Eh
Dispersion correction	-0.00629402	Eh
Final Single Point Energy	-457.07289563	Eh
Nuclear Repulsion	294.14847406	Eh

Title:	/6H2O/6Agua-solo/acidity/gas CONF13_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498816
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