/6H2O/6Agua-solo/acidity/gas CONF20

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF20_orca
O	1.229725	-0.220207	-0.603600
H	1.093651	-1.216251	0.690671
H	2.101805	-0.390611	-0.961379
H	0.463406	0.776723	-1.872030
H	-0.356568	-1.026686	-0.951424
H	-0.006465	2.270540	-0.195387
O	-1.320497	0.114994	1.804662
H	-0.804801	0.866850	1.455706
O	0.839237	-1.870173	1.408027
H	0.181128	-2.402664	0.954612
H	-0.635659	-0.558740	1.931865
H	0.913734	1.141067	0.213543
O	-1.306284	-1.261702	-0.901676
H	-1.580459	-0.806153	-0.094226
O	-0.178786	1.285861	-2.419152
H	-0.967651	0.751007	-2.302202
O	0.460420	1.956072	0.584873

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	0.957897
H2	O9	1.003464
H4	O15	0.985380
H5	O13	0.979626
H6	O17	0.962121
O7	H8	0.976217
O7	H11	0.969072
O9	H10	0.960333
H12	O17	1.003799
O13	H14	0.966785
O15	H16	0.960236

Total SCF energy

	Value	Units
Total Energy	-457.11909110	Eh
Nuclear Repulsion	294.88333247	Eh
Electronic Energy	-752.00242357	Eh
One Electron Energy	-1228.54053639	Eh
Two Electron Energy	476.53811282	Eh
Potential Energy	-911.59577096	Eh
Kinetic Energy	454.47667986	Eh
Virial Ratio	2.00581418

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.76328	-0.43671	0.32657
y	-0.50731	0.20470	-0.30262
z	-0.75421	0.37563	-0.37858
μ [Debye]			1.48548

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.1190911	Eh
Dispersion correction	-0.00634911	Eh
Final Single Point Energy	-457.07466664	Eh
Nuclear Repulsion	294.88333247	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF20_orca
O	1.229422	-0.221092	-0.602764
H	1.099080	-1.223168	0.686210
H	2.101745	-0.391767	-0.960350
H	0.461512	0.786883	-1.860907
H	-0.357166	-1.028055	-0.952673
H	-0.007008	2.273806	-0.192140
O	-1.321669	0.114313	1.802574
H	-0.807356	0.868681	1.457337
O	0.835159	-1.866511	1.409844
H	0.181550	-2.404094	0.955706
H	-0.635178	-0.557320	1.932718
H	0.919116	1.146602	0.205649
O	-1.308189	-1.258595	-0.906256
H	-1.579520	-0.812605	-0.091667
O	-0.174433	1.275239	-2.434090
H	-0.970153	0.754226	-2.292512
O	0.459023	1.953385	0.586197

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	0.958095
H2	O9	1.003589
H4	O15	0.985625
H5	O13	0.979667
H6	O17	0.962114
O7	H8	0.976103
O7	H11	0.969174
O9	H10	0.960438
H12	O17	1.003694
O13	H14	0.967514
O15	H16	0.961597

Total SCF energy

	Value	Units
Total Energy	-457.11901703	Eh
Nuclear Repulsion	294.82724978	Eh
Electronic Energy	-751.94626681	Eh
One Electron Energy	-1228.43232075	Eh
Two Electron Energy	476.48605394	Eh
Potential Energy	-911.59254507	Eh
Kinetic Energy	454.47352804	Eh
Virial Ratio	2.00582100

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.77400	-0.43638	0.33762
y	-0.48801	0.19787	-0.29015
z	-0.71225	0.37502	-0.33723
μ [Debye]			1.41954

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11901703	Eh
Dispersion correction	-0.00634548	Eh
Final Single Point Energy	-457.07461972	Eh
Nuclear Repulsion	294.82724978	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF20_orca
O	1.229952	-0.220421	-0.602491
H	1.095188	-1.217469	0.690109
H	2.102394	-0.390886	-0.960000
H	0.462357	0.776750	-1.868910
H	-0.358135	-1.026145	-0.954791
H	-0.006414	2.272672	-0.193047
O	-1.320687	0.114871	1.804324
H	-0.807127	0.868268	1.455908
O	0.838102	-1.869316	1.408555
H	0.181266	-2.402817	0.954308
H	-0.634512	-0.557726	1.931496
H	0.916432	1.144031	0.209887
O	-1.308148	-1.260094	-0.905086
H	-1.579255	-0.811396	-0.091842
O	-0.176417	1.281350	-2.423147
H	-0.969653	0.752915	-2.298293
O	0.460593	1.955342	0.585898

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	0.958137
H2	O9	1.003575
H4	O15	0.984801
H5	O13	0.979657
H6	O17	0.962055
O7	H8	0.976086
O7	H11	0.969224
O9	H10	0.960415
H12	O17	1.003693
O13	H14	0.967572
O15	H16	0.961278

Total SCF energy

	Value	Units
Total Energy	-457.11906619	Eh
Nuclear Repulsion	294.84385002	Eh
Electronic Energy	-751.96291621	Eh
One Electron Energy	-1228.46354819	Eh
Two Electron Energy	476.50063197	Eh
Potential Energy	-911.59319605	Eh
Kinetic Energy	454.47412986	Eh
Virial Ratio	2.00581977

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.76428	-0.43637	0.32792
y	-0.49990	0.20228	-0.29762
z	-0.74212	0.37549	-0.36663
μ [Debye]			1.46131

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11906619	Eh
Dispersion correction	-0.00634689	Eh
Final Single Point Energy	-457.07466748	Eh
Nuclear Repulsion	294.84385002	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF20_orca
O	1.229890	-0.219529	-0.602626
H	1.095518	-1.218039	0.688316
H	2.102768	-0.388797	-0.959656
H	0.462669	0.777898	-1.868444
H	-0.359166	-1.027780	-0.954880
H	-0.004884	2.272049	-0.194752
O	-1.320292	0.113821	1.801233
H	-0.805349	0.867880	1.456367
O	0.836712	-1.867442	1.408594
H	0.182622	-2.403929	0.953871
H	-0.634150	-0.558001	1.932776
H	0.913110	1.141278	0.214806
O	-1.308739	-1.262707	-0.903125
H	-1.580165	-0.807043	-0.093890
O	-0.176465	1.279830	-2.424916
H	-0.970048	0.752676	-2.296278
O	0.461905	1.957762	0.585480

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	0.958143
H2	O9	1.003746
H4	O15	0.984931
H5	O13	0.979570
H6	O17	0.961993
O7	H8	0.976065
O7	H11	0.969247
O9	H10	0.960430
H12	O17	1.003808
O13	H14	0.967555
O15	H16	0.961360

Total SCF energy

	Value	Units
Total Energy	-457.11907858	Eh
Nuclear Repulsion	294.85444968	Eh
Electronic Energy	-751.97352826	Eh
One Electron Energy	-1228.48447810	Eh
Two Electron Energy	476.51094984	Eh
Potential Energy	-911.59216196	Eh
Kinetic Energy	454.47308337	Eh
Virial Ratio	2.00582212

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.76520	-0.43732	0.32788
y	-0.49991	0.20034	-0.29957
z	-0.73400	0.37490	-0.35910
μ [Debye]			1.45171

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11907858	Eh
Dispersion correction	-0.00634794	Eh
Final Single Point Energy	-457.07466353	Eh
Nuclear Repulsion	294.85444968	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF20_orca
O	1.230015	-0.219805	-0.602177
H	1.094833	-1.216889	0.689242
H	2.102930	-0.389021	-0.959149
H	0.462635	0.777165	-1.868209
H	-0.359377	-1.029414	-0.954192
H	-0.004234	2.274061	-0.193777
O	-1.320303	0.113893	1.802930
H	-0.806550	0.867585	1.455703
O	0.837572	-1.868156	1.408435
H	0.182134	-2.403189	0.953957
H	-0.634175	-0.558656	1.930944
H	0.915722	1.143684	0.211492
O	-1.310063	-1.260174	-0.905261
H	-1.579905	-0.809745	-0.092461
O	-0.176633	1.279993	-2.423725
H	-0.969935	0.752002	-2.296825
O	0.461272	1.956591	0.585950

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	0.958146
H2	O9	1.003778
H4	O15	0.984935
H5	O13	0.979514
H6	O17	0.962007
O7	H8	0.975992
O7	H11	0.969268
O9	H10	0.960422
H12	O17	1.003774
O13	H14	0.967649
O15	H16	0.961356

Total SCF energy

	Value	Units
Total Energy	-457.11907227	Eh
Nuclear Repulsion	294.84389003	Eh
Electronic Energy	-751.96296230	Eh
One Electron Energy	-1228.46363737	Eh
Two Electron Energy	476.50067508	Eh
Potential Energy	-911.59250795	Eh
Kinetic Energy	454.47343568	Eh
Virial Ratio	2.00582132

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.76794	-0.43809	0.32985
y	-0.50135	0.20098	-0.30037
z	-0.73760	0.37514	-0.36246
μ [Debye]			1.46105

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11907227	Eh
Dispersion correction	-0.00634698	Eh
Final Single Point Energy	-457.07466906	Eh
Nuclear Repulsion	294.84389003	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF20_orca
O	1.230530	-0.220389	-0.601063
H	1.095199	-1.217185	0.689147
H	2.103655	-0.389227	-0.957699
H	0.462176	0.775351	-1.867746
H	-0.361870	-1.025028	-0.958311
H	-0.004569	2.275014	-0.192513
O	-1.320496	0.113401	1.802263
H	-0.807651	0.867841	1.455348
O	0.837276	-1.867998	1.408638
H	0.182237	-2.403469	0.954118
H	-0.633706	-0.558600	1.929828
H	0.918202	1.145789	0.208570
O	-1.309918	-1.264466	-0.902544
H	-1.580152	-0.809371	-0.092447
O	-0.176567	1.280248	-2.421886
H	-0.970020	0.752028	-2.297047
O	0.461609	1.955986	0.586220

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	0.958145
H2	O9	1.003867
H4	O15	0.984878
H5	O13	0.979406
H6	O17	0.962043
O7	H8	0.975981
O7	H11	0.969298
O9	H10	0.960413
H12	O17	1.003751
O13	H14	0.967675
O15	H16	0.961337

Total SCF energy

	Value	Units
Total Energy	-457.11906339	Eh
Nuclear Repulsion	294.85502169	Eh
Electronic Energy	-751.97408508	Eh
One Electron Energy	-1228.48885838	Eh
Two Electron Energy	476.51477330	Eh
Potential Energy	-911.59285591	Eh
Kinetic Energy	454.47379252	Eh
Virial Ratio	2.00582051

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.76657	-0.43819	0.32838
y	-0.48812	0.19908	-0.28904
z	-0.75063	0.37635	-0.37428
μ [Debye]			1.46338

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11906339	Eh
Dispersion correction	-0.00634651	Eh
Final Single Point Energy	-457.07466299	Eh
Nuclear Repulsion	294.85502169	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF20_orca
O	1.230515	-0.219880	-0.601496
H	1.094926	-1.216618	0.688759
H	2.103922	-0.388164	-0.957714
H	0.462140	0.775854	-1.867511
H	-0.361306	-1.028305	-0.955955
H	-0.004268	2.274048	-0.193384
O	-1.320241	0.113627	1.801247
H	-0.806523	0.867976	1.455432
O	0.837436	-1.867674	1.408271
H	0.182318	-2.403203	0.953930
H	-0.633898	-0.558725	1.929552
H	0.916273	1.143999	0.211382
O	-1.311114	-1.261313	-0.904700
H	-1.580178	-0.810932	-0.091534
O	-0.176562	1.279714	-2.422696
H	-0.970207	0.752107	-2.296529
O	0.462706	1.957416	0.585821

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	0.958150
H2	O9	1.003929
H4	O15	0.984909
H5	O13	0.979314
H6	O17	0.962019
O7	H8	0.975980
O7	H11	0.969322
O9	H10	0.960415
H12	O17	1.003780
O13	H14	0.967718
O15	H16	0.961332

Total SCF energy

	Value	Units
Total Energy	-457.11907699	Eh
Nuclear Repulsion	294.85251780	Eh
Electronic Energy	-751.97159479	Eh
One Electron Energy	-1228.48072022	Eh
Two Electron Energy	476.50912543	Eh
Potential Energy	-911.59247407	Eh
Kinetic Energy	454.47339709	Eh
Virial Ratio	2.00582142

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.76585	-0.43841	0.32744
y	-0.50027	0.20045	-0.29983
z	-0.73830	0.37492	-0.36339
μ [Debye]			1.45830

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11907699	Eh
Dispersion correction	-0.00634713	Eh
Final Single Point Energy	-457.07466956	Eh
Nuclear Repulsion	294.8525178	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF20_orca
O	1.230402	-0.219571	-0.601436
H	1.094474	-1.216084	0.688297
H	2.103986	-0.387250	-0.957518
H	0.462415	0.776191	-1.867243
H	-0.361527	-1.031103	-0.954779
H	-0.002595	2.275311	-0.193544
O	-1.320018	0.113080	1.801766
H	-0.807267	0.867123	1.453976
O	0.837099	-1.867116	1.408038
H	0.182844	-2.403556	0.953537
H	-0.633182	-0.558931	1.929217
H	0.916716	1.144309	0.211542
O	-1.311754	-1.262193	-0.903973
H	-1.580995	-0.808516	-0.092750
O	-0.176849	1.279511	-2.422398
H	-0.970191	0.751510	-2.296131
O	0.462377	1.957210	0.586275

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	0.958154
H2	O9	1.004048
H4	O15	0.984980
H5	O13	0.979242
H6	O17	0.962032
O7	H8	0.975937
O7	H11	0.969323
O9	H10	0.960411
H12	O17	1.003821
O13	H14	0.967676
O15	H16	0.961312

Total SCF energy

	Value	Units
Total Energy	-457.11907675	Eh
Nuclear Repulsion	294.85947725	Eh
Electronic Energy	-751.97855400	Eh
One Electron Energy	-1228.49545034	Eh
Two Electron Energy	476.51689634	Eh
Potential Energy	-911.59257531	Eh
Kinetic Energy	454.47349857	Eh
Virial Ratio	2.00582119

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.76937	-0.43926	0.33012
y	-0.49797	0.19939	-0.29858
z	-0.74264	0.37553	-0.36712
μ [Debye]			1.46656

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11907675	Eh
Dispersion correction	-0.00634731	Eh
Final Single Point Energy	-457.0746686	Eh
Nuclear Repulsion	294.85947725	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF20_orca
O	1.230621	-0.219577	-0.601102
H	1.094544	-1.215986	0.688199
H	2.104286	-0.387133	-0.957053
H	0.462324	0.775621	-1.866972
H	-0.362407	-1.029874	-0.955813
H	-0.003077	2.275087	-0.193441
O	-1.320144	0.112866	1.799901
H	-0.806430	0.867567	1.454997
O	0.837214	-1.867105	1.407948
H	0.182483	-2.403185	0.953723
H	-0.633458	-0.559030	1.928952
H	0.917029	1.144630	0.211314
O	-1.312263	-1.262056	-0.904145
H	-1.580804	-0.810557	-0.091427
O	-0.176596	1.279325	-2.422169
H	-0.970241	0.751711	-2.296097
O	0.462856	1.957622	0.586060

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	0.958158
H2	O9	1.004098
H4	O15	0.984977
H5	O13	0.979186
H6	O17	0.962029
O7	H8	0.975927
O7	H11	0.969348
O9	H10	0.960403
H12	O17	1.003825
O13	H14	0.967717
O15	H16	0.961324

Total SCF energy

	Value	Units
Total Energy	-457.11909003	Eh
Nuclear Repulsion	294.87201422	Eh
Electronic Energy	-751.99110425	Eh
One Electron Energy	-1228.52206723	Eh
Two Electron Energy	476.53096298	Eh
Potential Energy	-911.59264789	Eh
Kinetic Energy	454.47355786	Eh
Virial Ratio	2.00582109

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.76835	-0.43955	0.32880
y	-0.49834	0.19985	-0.29848
z	-0.73841	0.37508	-0.36333
μ [Debye]			1.45840

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11909003	Eh
Dispersion correction	-0.00634738	Eh
Final Single Point Energy	-457.0746705	Eh
Nuclear Repulsion	294.87201422	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF20_orca
O	1.230621	-0.219577	-0.601102
H	1.094544	-1.215986	0.688199
H	2.104286	-0.387133	-0.957053
H	0.462324	0.775621	-1.866972
H	-0.362407	-1.029874	-0.955813
H	-0.003077	2.275087	-0.193441
O	-1.320144	0.112866	1.799901
H	-0.806430	0.867567	1.454997
O	0.837214	-1.867105	1.407948
H	0.182483	-2.403185	0.953723
H	-0.633458	-0.559030	1.928952
H	0.917029	1.144630	0.211314
O	-1.312263	-1.262056	-0.904145
H	-1.580804	-0.810557	-0.091427
O	-0.176596	1.279325	-2.422169
H	-0.970241	0.751711	-2.296097
O	0.462856	1.957622	0.586060

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	0.958158
H2	O9	1.004098
H4	O15	0.984977
H5	O13	0.979186
H6	O17	0.962029
O7	H8	0.975927
O7	H11	0.969348
O9	H10	0.960403
H12	O17	1.003825
O13	H14	0.967717
O15	H16	0.961324

Total SCF energy

	Value	Units
Total Energy	-457.11908573	Eh
Nuclear Repulsion	294.87201422	Eh
Electronic Energy	-751.99109994	Eh
One Electron Energy	-1228.52183961	Eh
Two Electron Energy	476.53073966	Eh
Potential Energy	-911.59247150	Eh
Kinetic Energy	454.47338577	Eh
Virial Ratio	2.00582146

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.76835	-0.43967	0.32868
y	-0.49834	0.19990	-0.29843
z	-0.73841	0.37494	-0.36347
μ [Debye]			1.45839

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11908573	Eh
Dispersion correction	-0.00634738	Eh
Final Single Point Energy	-457.07466619	Eh
Nuclear Repulsion	294.87201422	Eh

Title:	/6H2O/6Agua-solo/acidity/gas CONF20_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498826
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