/6H2O/6Agua-solo/acidity/gas CONF17

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF17_orca
O	0.646513	0.601748	-1.075777
H	0.946713	1.835697	0.197242
H	1.061706	0.983476	-1.850257
H	-0.862467	1.011601	-0.663801
H	0.296619	-0.937027	-1.486330
H	1.366747	-0.298184	0.334755
O	-1.509193	-1.424840	0.820914
H	-1.709000	-0.497606	0.590034
O	1.023056	2.312962	1.054398
H	1.230014	1.581129	1.642287
H	-1.150015	-1.769184	-0.011166
H	0.508789	-1.051253	1.323750
O	0.154210	-1.927851	-1.572053
H	0.818435	-2.269007	-0.968123
O	-1.691903	1.234300	-0.143222
H	-1.319984	1.772370	0.562295
O	1.432669	-0.809142	1.167485

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	0.958082
H2	O9	0.984036
H4	O15	1.004272
H5	O13	1.004670
H6	O17	0.979216
O7	H8	0.976213
O7	H11	0.969504
O9	H10	0.961262
H12	O17	0.967776
O13	H14	0.960372
O15	H16	0.962080

Total SCF energy

	Value	Units
Total Energy	-457.11912107	Eh
Nuclear Repulsion	294.95032331	Eh
Electronic Energy	-752.06944438	Eh
One Electron Energy	-1228.68019018	Eh
Two Electron Energy	476.61074581	Eh
Potential Energy	-911.59139071	Eh
Kinetic Energy	454.47226964	Eh
Virial Ratio	2.00582401

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.91252	-0.43291	0.47961
y	0.32391	-0.21822	0.10569
z	-0.66447	0.37558	-0.28888
μ [Debye]			1.44827

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11912107	Eh
Dispersion correction	-0.00635216	Eh
Final Single Point Energy	-457.07466442	Eh
Nuclear Repulsion	294.95032331	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF17_orca
O	0.644621	0.601846	-1.076384
H	0.947253	1.835036	0.197228
H	1.060823	0.983731	-1.850176
H	-0.861276	1.020480	-0.665658
H	0.302421	-0.937240	-1.489488
H	1.366562	-0.305481	0.330457
O	-1.518405	-1.428017	0.819273
H	-1.707292	-0.497777	0.591541
O	1.025406	2.313155	1.053670
H	1.229334	1.581226	1.642914
H	-1.142892	-1.768376	-0.007090
H	0.512112	-1.058896	1.321813
O	0.152044	-1.927227	-1.571432
H	0.815711	-2.270621	-0.968125
O	-1.692072	1.232725	-0.142960
H	-1.324189	1.773238	0.562761
O	1.432749	-0.798613	1.174085

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	0.958026
H2	O9	0.983971
H4	O15	1.004233
H5	O13	1.004690
H6	O17	0.979422
O7	H8	0.976159
O7	H11	0.969397
O9	H10	0.961517
H12	O17	0.968062
O13	H14	0.960392
O15	H16	0.962047

Total SCF energy

	Value	Units
Total Energy	-457.11899522	Eh
Nuclear Repulsion	294.83772176	Eh
Electronic Energy	-751.95671698	Eh
One Electron Energy	-1228.45137243	Eh
Two Electron Energy	476.49465545	Eh
Potential Energy	-911.59220048	Eh
Kinetic Energy	454.47320526	Eh
Virial Ratio	2.00582166

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.93873	-0.43616	0.50256
y	0.30798	-0.21491	0.09307
z	-0.67520	0.37522	-0.29998
μ [Debye]			1.50636

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11899522	Eh
Dispersion correction	-0.00634694	Eh
Final Single Point Energy	-457.07463573	Eh
Nuclear Repulsion	294.83772176	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF17_orca
O	0.644999	0.601571	-1.076505
H	0.947673	1.835116	0.197241
H	1.060805	0.983427	-1.850534
H	-0.861699	1.017420	-0.664937
H	0.299579	-0.937167	-1.487767
H	1.366417	-0.300710	0.333764
O	-1.514579	-1.426983	0.819534
H	-1.708922	-0.498290	0.590241
O	1.025559	2.313280	1.053650
H	1.229067	1.581281	1.642966
H	-1.145288	-1.768878	-0.008838
H	0.510990	-1.054315	1.324130
O	0.152935	-1.927573	-1.571890
H	0.816918	-2.270086	-0.968451
O	-1.692110	1.233556	-0.143198
H	-1.322915	1.772827	0.562760
O	1.433480	-0.805286	1.170266

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	0.958034
H2	O9	0.983943
H4	O15	1.004245
H5	O13	1.004731
H6	O17	0.979199
O7	H8	0.976123
O7	H11	0.969262
O9	H10	0.961526
H12	O17	0.967821
O13	H14	0.960379
O15	H16	0.962026

Total SCF energy

	Value	Units
Total Energy	-457.11903486	Eh
Nuclear Repulsion	294.85777765	Eh
Electronic Energy	-751.97681251	Eh
One Electron Energy	-1228.49131743	Eh
Two Electron Energy	476.51450493	Eh
Potential Energy	-911.59232822	Eh
Kinetic Energy	454.47329336	Eh
Virial Ratio	2.00582156

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.92458	-0.43331	0.49127
y	0.32061	-0.21710	0.10351
z	-0.66473	0.37415	-0.29058
μ [Debye]			1.47446

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11903486	Eh
Dispersion correction	-0.00634819	Eh
Final Single Point Energy	-457.07466757	Eh
Nuclear Repulsion	294.85777765	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF17_orca
O	0.645548	0.601967	-1.075613
H	0.949662	1.835996	0.197230
H	1.060039	0.984010	-1.850300
H	-0.864012	1.007274	-0.662743
H	0.294111	-0.936217	-1.484365
H	1.366889	-0.301797	0.333941
O	-1.506018	-1.423882	0.820276
H	-1.712575	-0.498841	0.586763
O	1.023816	2.313255	1.054434
H	1.232646	1.581944	1.642516
H	-1.150886	-1.769958	-0.012641
H	0.509718	-1.054074	1.324013
O	0.154457	-1.927528	-1.572025
H	0.819660	-2.268144	-0.968886
O	-1.693020	1.236787	-0.144085
H	-1.319418	1.772752	0.562022
O	1.432293	-0.804354	1.171894

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	0.958071
H2	O9	0.983907
H4	O15	1.004458
H5	O13	1.004930
H6	O17	0.979289
O7	H8	0.976163
O7	H11	0.969349
O9	H10	0.961388
H12	O17	0.967804
O13	H14	0.960360
O15	H16	0.961990

Total SCF energy

	Value	Units
Total Energy	-457.11911330	Eh
Nuclear Repulsion	294.94310655	Eh
Electronic Energy	-752.06221986	Eh
One Electron Energy	-1228.66965685	Eh
Two Electron Energy	476.60743699	Eh
Potential Energy	-911.59011897	Eh
Kinetic Energy	454.47100567	Eh
Virial Ratio	2.00582679

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.90841	-0.43201	0.47641
y	0.30233	-0.21524	0.08709
z	-0.67193	0.37884	-0.29309
μ [Debye]			1.43886

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.1191133	Eh
Dispersion correction	-0.00635117	Eh
Final Single Point Energy	-457.07465706	Eh
Nuclear Repulsion	294.94310655	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF17_orca
O	0.644952	0.600923	-1.076042
H	0.946877	1.836064	0.197412
H	1.059767	0.983055	-1.850498
H	-0.862556	1.013369	-0.664093
H	0.297674	-0.936738	-1.486521
H	1.366971	-0.297973	0.336730
O	-1.511304	-1.426929	0.818914
H	-1.708854	-0.498754	0.590350
O	1.026971	2.313589	1.053928
H	1.231322	1.581212	1.642297
H	-1.148778	-1.769252	-0.012314
H	0.509343	-1.050582	1.325968
O	0.153027	-1.927606	-1.571026
H	0.819278	-2.269541	-0.969791
O	-1.692752	1.234728	-0.144006
H	-1.322394	1.773043	0.562040
O	1.433366	-0.809420	1.169084

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	0.958060
H2	O9	0.983903
H4	O15	1.004348
H5	O13	1.004929
H6	O17	0.979183
O7	H8	0.976103
O7	H11	0.969304
O9	H10	0.961412
H12	O17	0.967776
O13	H14	0.960361
O15	H16	0.962003

Total SCF energy

	Value	Units
Total Energy	-457.11904641	Eh
Nuclear Repulsion	294.86981584	Eh
Electronic Energy	-751.98886225	Eh
One Electron Energy	-1228.51757288	Eh
Two Electron Energy	476.52871063	Eh
Potential Energy	-911.59217010	Eh
Kinetic Energy	454.47312370	Eh
Virial Ratio	2.00582196

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.91512	-0.43112	0.48400
y	0.32842	-0.21957	0.10885
z	-0.66234	0.37438	-0.28796
μ [Debye]			1.45799

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11904641	Eh
Dispersion correction	-0.00634892	Eh
Final Single Point Energy	-457.07466982	Eh
Nuclear Repulsion	294.86981584	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF17_orca
O	0.644535	0.600877	-1.076663
H	0.950292	1.834879	0.197169
H	1.059658	0.982921	-1.850974
H	-0.861295	1.018598	-0.664969
H	0.296098	-0.936761	-1.485423
H	1.366331	-0.299509	0.335669
O	-1.512875	-1.427119	0.819282
H	-1.711275	-0.499909	0.588130
O	1.024782	2.313110	1.053723
H	1.231613	1.581987	1.642921
H	-1.143847	-1.769753	-0.009027
H	0.510805	-1.054509	1.324632
O	0.154235	-1.927665	-1.573790
H	0.816614	-2.269717	-0.968341
O	-1.692126	1.233769	-0.143393
H	-1.323988	1.773774	0.562518
O	1.433353	-0.805784	1.170970

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	0.958041
H2	O9	0.983839
H4	O15	1.004301
H5	O13	1.004900
H6	O17	0.979048
O7	H8	0.975967
O7	H11	0.969369
O9	H10	0.961496
H12	O17	0.967766
O13	H14	0.960372
O15	H16	0.961999

Total SCF energy

	Value	Units
Total Energy	-457.11901847	Eh
Nuclear Repulsion	294.84916051	Eh
Electronic Energy	-751.96817898	Eh
One Electron Energy	-1228.47559503	Eh
Two Electron Energy	476.50741606	Eh
Potential Energy	-911.59256919	Eh
Kinetic Energy	454.47355072	Eh
Virial Ratio	2.00582095

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.92073	-0.43216	0.48856
y	0.32389	-0.21672	0.10716
z	-0.66062	0.37515	-0.28547
μ [Debye]			1.46384

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11901847	Eh
Dispersion correction	-0.00634735	Eh
Final Single Point Energy	-457.07466558	Eh
Nuclear Repulsion	294.84916051	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF17_orca
O	0.644397	0.601468	-1.076156
H	0.947625	1.835838	0.197604
H	1.059049	0.983771	-1.850601
H	-0.862815	1.013596	-0.664040
H	0.299989	-0.936465	-1.487143
H	1.366488	-0.301089	0.334826
O	-1.511495	-1.426281	0.819396
H	-1.710674	-0.499182	0.588220
O	1.028267	2.313909	1.053691
H	1.230491	1.581509	1.642882
H	-1.146373	-1.769766	-0.010216
H	0.510321	-1.053517	1.325233
O	0.152342	-1.926968	-1.571005
H	0.817813	-2.270244	-0.969653
O	-1.693026	1.235402	-0.144181
H	-1.322537	1.772918	0.562377
O	1.433049	-0.805711	1.171198

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	0.958048
H2	O9	0.983839
H4	O15	1.004341
H5	O13	1.004952
H6	O17	0.979077
O7	H8	0.976026
O7	H11	0.969305
O9	H10	0.961483
H12	O17	0.967761
O13	H14	0.960372
O15	H16	0.961982

Total SCF energy

	Value	Units
Total Energy	-457.11903793	Eh
Nuclear Repulsion	294.86091728	Eh
Electronic Energy	-751.97995521	Eh
One Electron Energy	-1228.49947732	Eh
Two Electron Energy	476.51952212	Eh
Potential Energy	-911.59212741	Eh
Kinetic Energy	454.47308948	Eh
Virial Ratio	2.00582201

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.91685	-0.43170	0.48514
y	0.31286	-0.21696	0.09591
z	-0.66732	0.37516	-0.29217
μ [Debye]			1.45998

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11903793	Eh
Dispersion correction	-0.00634799	Eh
Final Single Point Energy	-457.0746711	Eh
Nuclear Repulsion	294.86091728	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF17_orca
O	0.644763	0.600765	-1.075964
H	0.949038	1.836072	0.197284
H	1.058955	0.983018	-1.850701
H	-0.862797	1.012229	-0.664075
H	0.295007	-0.936260	-1.484824
H	1.367268	-0.299076	0.336871
O	-1.511880	-1.427901	0.817913
H	-1.707373	-0.498679	0.591738
O	1.025393	2.313372	1.054203
H	1.233856	1.581873	1.642183
H	-1.149000	-1.768546	-0.013899
H	0.508820	-1.050495	1.326293
O	0.154054	-1.927624	-1.571663
H	0.820133	-2.268704	-0.969770
O	-1.693221	1.234981	-0.144787
H	-1.323011	1.773148	0.561432
O	1.432905	-0.808983	1.170202

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	0.958066
H2	O9	0.983847
H4	O15	1.004431
H5	O13	1.005093
H6	O17	0.979160
O7	H8	0.976128
O7	H11	0.969346
O9	H10	0.961389
H12	O17	0.967794
O13	H14	0.960350
O15	H16	0.961990

Total SCF energy

	Value	Units
Total Energy	-457.11903159	Eh
Nuclear Repulsion	294.85477077	Eh
Electronic Energy	-751.97380236	Eh
One Electron Energy	-1228.48552600	Eh
Two Electron Energy	476.51172364	Eh
Potential Energy	-911.59123091	Eh
Kinetic Energy	454.47219932	Eh
Virial Ratio	2.00582397

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.92046	-0.43121	0.48925
y	0.33002	-0.21916	0.11086
z	-0.66008	0.37481	-0.28527
μ [Debye]			1.46685

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11903159	Eh
Dispersion correction	-0.00634889	Eh
Final Single Point Energy	-457.0746673	Eh
Nuclear Repulsion	294.85477077	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF17_orca
O	0.644428	0.600594	-1.076253
H	0.947900	1.835852	0.197453
H	1.058843	0.982905	-1.850831
H	-0.861983	1.015742	-0.664431
H	0.297071	-0.936440	-1.485914
H	1.366716	-0.298871	0.336907
O	-1.509613	-1.426627	0.819299
H	-1.711446	-0.500081	0.588311
O	1.027700	2.313613	1.053793
H	1.232253	1.581509	1.642451
H	-1.147267	-1.769950	-0.011655
H	0.509716	-1.052867	1.325535
O	0.153287	-1.927430	-1.571764
H	0.818536	-2.269632	-0.969566
O	-1.692623	1.234407	-0.143834
H	-1.323617	1.773895	0.561998
O	1.433008	-0.807429	1.170935

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	0.958057
H2	O9	0.983840
H4	O15	1.004390
H5	O13	1.005040
H6	O17	0.979096
O7	H8	0.976002
O7	H11	0.969355
O9	H10	0.961424
H12	O17	0.967786
O13	H14	0.960365
O15	H16	0.961983

Total SCF energy

	Value	Units
Total Energy	-457.11904719	Eh
Nuclear Repulsion	294.87570649	Eh
Electronic Energy	-751.99475368	Eh
One Electron Energy	-1228.53280195	Eh
Two Electron Energy	476.53804827	Eh
Potential Energy	-911.59174752	Eh
Kinetic Energy	454.47270033	Eh
Virial Ratio	2.00582290

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.91053	-0.43088	0.47965
y	0.32403	-0.21868	0.10536
z	-0.66549	0.37605	-0.28944
μ [Debye]			1.44890

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11904719	Eh
Dispersion correction	-0.00634789	Eh
Final Single Point Energy	-457.07467136	Eh
Nuclear Repulsion	294.87570649	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF17_orca
O	0.644428	0.600594	-1.076253
H	0.947900	1.835852	0.197453
H	1.058843	0.982905	-1.850831
H	-0.861983	1.015742	-0.664431
H	0.297071	-0.936440	-1.485914
H	1.366716	-0.298871	0.336907
O	-1.509613	-1.426627	0.819299
H	-1.711446	-0.500081	0.588311
O	1.027700	2.313613	1.053793
H	1.232253	1.581509	1.642451
H	-1.147267	-1.769950	-0.011655
H	0.509716	-1.052867	1.325535
O	0.153287	-1.927430	-1.571764
H	0.818536	-2.269632	-0.969566
O	-1.692623	1.234407	-0.143834
H	-1.323617	1.773895	0.561998
O	1.433008	-0.807429	1.170935

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	0.958057
H2	O9	0.983840
H4	O15	1.004390
H5	O13	1.005040
H6	O17	0.979096
O7	H8	0.976002
O7	H11	0.969355
O9	H10	0.961424
H12	O17	0.967786
O13	H14	0.960365
O15	H16	0.961983

Total SCF energy

	Value	Units
Total Energy	-457.11905080	Eh
Nuclear Repulsion	294.87570649	Eh
Electronic Energy	-751.99475729	Eh
One Electron Energy	-1228.53287199	Eh
Two Electron Energy	476.53811471	Eh
Potential Energy	-911.59197433	Eh
Kinetic Energy	454.47292353	Eh
Virial Ratio	2.00582241

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.91053	-0.43082	0.47971
y	0.32403	-0.21864	0.10539
z	-0.66549	0.37609	-0.28940
μ [Debye]			1.44901

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.1190508	Eh
Dispersion correction	-0.00634789	Eh
Final Single Point Energy	-457.07467496	Eh
Nuclear Repulsion	294.87570649	Eh

Title:	/6H2O/6Agua-solo/acidity/gas CONF17_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498818
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