/6H2O/6Agua-solo/acidity/gas CONF4

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF4_orca
O	1.010652	0.914583	-0.324247
H	-0.015820	0.996333	-1.788746
H	1.705625	1.553010	-0.500887
H	-0.375062	1.431243	0.287071
H	0.743525	-0.825411	-0.858449
H	1.501965	0.095304	1.001669
O	-1.198161	-1.051366	1.583092
H	-0.287409	-0.940060	1.898711
O	-0.699472	0.832611	-2.479751
H	-0.784540	-0.123916	-2.412936
H	-1.413134	-0.152781	1.262142
H	1.827391	-1.371744	1.233707
O	0.328039	-1.708245	-0.930411
H	-0.317886	-1.681295	-0.207796
O	-1.349657	1.552566	0.512017
H	-1.747558	1.442540	-0.357034
O	1.728110	-0.556258	1.731202

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	0.960093
H2	O9	0.985735
H4	O15	1.007549
H5	O13	0.978368
H6	O17	1.003939
O7	H8	0.970296
O7	H11	0.978099
O9	H10	0.962624
H12	O17	0.960404
O13	H14	0.969597
O15	H16	0.962123

Total SCF energy

	Value	Units
Total Energy	-457.11927803	Eh
Nuclear Repulsion	295.20564705	Eh
Electronic Energy	-752.32492508	Eh
One Electron Energy	-1229.20643875	Eh
Two Electron Energy	476.88151367	Eh
Potential Energy	-911.57729645	Eh
Kinetic Energy	454.45801842	Eh
Virial Ratio	2.00585590

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.98134	-0.48571	0.49563
y	0.38040	-0.27219	0.10821
z	-0.51339	0.26598	-0.24741
μ [Debye]			1.43465

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11927803	Eh
Dispersion correction	-0.00636145	Eh
Final Single Point Energy	-457.07461556	Eh
Nuclear Repulsion	295.20564705	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF4_orca
O	1.013367	0.914104	-0.324642
H	-0.012391	0.995814	-1.791650
H	1.709439	1.548041	-0.503850
H	-0.373987	1.433291	0.287845
H	0.742577	-0.825883	-0.857496
H	1.481460	0.099170	1.012124
O	-1.200794	-1.049922	1.594806
H	-0.284263	-0.938635	1.890630
O	-0.698997	0.831969	-2.478476
H	-0.783977	-0.123670	-2.412493
H	-1.413750	-0.159157	1.252190
H	1.823883	-1.368173	1.227813
O	0.329381	-1.709180	-0.929861
H	-0.319902	-1.681809	-0.211482
O	-1.347585	1.555097	0.515342
H	-1.748117	1.440083	-0.351797
O	1.740262	-0.554025	1.730349

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	0.958388
H2	O9	0.984887
H4	O15	1.007216
H5	O13	0.977845
H6	O17	1.004733
O7	H8	0.969498
O7	H11	0.977854
O9	H10	0.961676
H12	O17	0.960402
O13	H14	0.968703
O15	H16	0.962073

Total SCF energy

	Value	Units
Total Energy	-457.11902831	Eh
Nuclear Repulsion	294.98585939	Eh
Electronic Energy	-752.10488771	Eh
One Electron Energy	-1228.72008848	Eh
Two Electron Energy	476.61520077	Eh
Potential Energy	-911.58385682	Eh
Kinetic Energy	454.46482850	Eh
Virial Ratio	2.00584028

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.94296	-0.47699	0.46597
y	0.37052	-0.26620	0.10432
z	-0.55056	0.26698	-0.28358
μ [Debye]			1.41162

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11902831	Eh
Dispersion correction	-0.00636186	Eh
Final Single Point Energy	-457.07457799	Eh
Nuclear Repulsion	294.98585939	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF4_orca
O	1.011806	0.914983	-0.323602
H	-0.013389	0.996356	-1.791710
H	1.708980	1.546244	-0.505365
H	-0.375484	1.436177	0.288373
H	0.742972	-0.825496	-0.855778
H	1.495487	0.098668	1.005358
O	-1.199100	-1.051282	1.587586
H	-0.286741	-0.940190	1.894281
O	-0.698401	0.831237	-2.479383
H	-0.783319	-0.124083	-2.412976
H	-1.414555	-0.156267	1.259563
H	1.827365	-1.368615	1.231339
O	0.329589	-1.708392	-0.930863
H	-0.319479	-1.683510	-0.212678
O	-1.349164	1.555325	0.515796
H	-1.749151	1.440490	-0.351556
O	1.729191	-0.554530	1.730965

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	0.957904
H2	O9	0.984581
H4	O15	1.006961
H5	O13	0.977767
H6	O17	1.003888
O7	H8	0.968918
O7	H11	0.977278
O9	H10	0.961383
H12	O17	0.960208
O13	H14	0.968348
O15	H16	0.962017

Total SCF energy

	Value	Units
Total Energy	-457.11916076	Eh
Nuclear Repulsion	295.13527570	Eh
Electronic Energy	-752.25443646	Eh
One Electron Energy	-1229.04834476	Eh
Two Electron Energy	476.79390830	Eh
Potential Energy	-911.59204113	Eh
Kinetic Energy	454.47288036	Eh
Virial Ratio	2.00582275

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.97084	-0.48380	0.48704
y	0.37219	-0.26806	0.10413
z	-0.53386	0.26808	-0.26578
μ [Debye]			1.43491

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11916076	Eh
Dispersion correction	-0.00635962	Eh
Final Single Point Energy	-457.07464849	Eh
Nuclear Repulsion	295.1352757	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF4_orca
O	1.012218	0.914734	-0.323783
H	-0.018562	0.998403	-1.789572
H	1.711987	1.542738	-0.508107
H	-0.376552	1.434834	0.292858
H	0.742215	-0.824303	-0.856756
H	1.492784	0.099802	1.005987
O	-1.199120	-1.051779	1.584626
H	-0.287342	-0.943749	1.894541
O	-0.696347	0.829754	-2.483202
H	-0.781699	-0.125372	-2.414212
H	-1.414400	-0.153358	1.266727
H	1.826857	-1.367277	1.231925
O	0.329839	-1.707706	-0.933394
H	-0.316764	-1.686569	-0.213030
O	-1.350298	1.558416	0.515788
H	-1.747670	1.441526	-0.352417
O	1.729463	-0.552977	1.731373

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	0.984356
H4	O15	1.006554
H5	O13	0.977920
H6	O17	1.004152
O7	H8	0.969049
O7	H11	0.977019
O9	H10	0.961411
H12	O17	0.960218
O13	H14	0.968229
O15	H16	0.961950

Total SCF energy

	Value	Units
Total Energy	-457.11911073	Eh
Nuclear Repulsion	295.04732771	Eh
Electronic Energy	-752.16643844	Eh
One Electron Energy	-1228.86886691	Eh
Two Electron Energy	476.70242847	Eh
Potential Energy	-911.59074851	Eh
Kinetic Energy	454.47163778	Eh
Virial Ratio	2.00582539

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.96648	-0.48630	0.48018
y	0.36481	-0.26607	0.09875
z	-0.51221	0.26489	-0.24732
μ [Debye]			1.39566

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11911073	Eh
Dispersion correction	-0.00635663	Eh
Final Single Point Energy	-457.07464546	Eh
Nuclear Repulsion	295.04732771	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF4_orca
O	1.012268	0.914476	-0.322643
H	-0.016594	0.996752	-1.791705
H	1.714666	1.538761	-0.510279
H	-0.377437	1.439152	0.293294
H	0.741545	-0.822900	-0.857995
H	1.493368	0.100413	1.005613
O	-1.200270	-1.052533	1.588398
H	-0.286978	-0.944096	1.893860
O	-0.700223	0.829881	-2.479597
H	-0.779327	-0.126335	-2.418187
H	-1.415294	-0.156195	1.265041
H	1.828045	-1.366329	1.233122
O	0.332417	-1.708119	-0.933110
H	-0.317381	-1.686672	-0.215778
O	-1.350705	1.559744	0.517495
H	-1.748799	1.443354	-0.350413
O	1.727313	-0.552236	1.732235

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	0.958281
H2	O9	0.984068
H4	O15	1.006011
H5	O13	0.978080
H6	O17	1.004321
O7	H8	0.969107
O7	H11	0.976840
O9	H10	0.961446
H12	O17	0.960213
O13	H14	0.968123
O15	H16	0.961920

Total SCF energy

	Value	Units
Total Energy	-457.11906400	Eh
Nuclear Repulsion	294.99209745	Eh
Electronic Energy	-752.11116145	Eh
One Electron Energy	-1228.76294263	Eh
Two Electron Energy	476.65178118	Eh
Potential Energy	-911.59099106	Eh
Kinetic Energy	454.47192706	Eh
Virial Ratio	2.00582464

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.97828	-0.48999	0.48829
y	0.36298	-0.26358	0.09940
z	-0.53928	0.26768	-0.27160
μ [Debye]			1.44251

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.119064	Eh
Dispersion correction	-0.00635328	Eh
Final Single Point Energy	-457.07465644	Eh
Nuclear Repulsion	294.99209745	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF4_orca
O	1.012740	0.912519	-0.322648
H	-0.018620	0.997468	-1.790714
H	1.716767	1.534166	-0.511923
H	-0.377890	1.445169	0.290503
H	0.746801	-0.824001	-0.853119
H	1.492582	0.100567	1.005558
O	-1.199603	-1.054055	1.591976
H	-0.286050	-0.940662	1.894654
O	-0.696992	0.829224	-2.483418
H	-0.782877	-0.125818	-2.414866
H	-1.417174	-0.161409	1.260274
H	1.829475	-1.365557	1.233892
O	0.331362	-1.705646	-0.937206
H	-0.317513	-1.686902	-0.219044
O	-1.350103	1.560463	0.519406
H	-1.751375	1.443568	-0.347041
O	1.725080	-0.551979	1.733070

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	0.958084
H2	O9	0.984039
H4	O15	1.005429
H5	O13	0.978242
H6	O17	1.004562
O7	H8	0.969046
O7	H11	0.976821
O9	H10	0.961343
H12	O17	0.960201
O13	H14	0.968063
O15	H16	0.961984

Total SCF energy

	Value	Units
Total Energy	-457.11899901	Eh
Nuclear Repulsion	294.93461452	Eh
Electronic Energy	-752.05361353	Eh
One Electron Energy	-1228.64394243	Eh
Two Electron Energy	476.59032890	Eh
Potential Energy	-911.59138418	Eh
Kinetic Energy	454.47238517	Eh
Virial Ratio	2.00582349

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.97427	-0.48804	0.48622
y	0.36461	-0.26218	0.10243
z	-0.53547	0.27003	-0.26544
μ [Debye]			1.43192

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11899901	Eh
Dispersion correction	-0.00635162	Eh
Final Single Point Energy	-457.0746489	Eh
Nuclear Repulsion	294.93461452	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF4_orca
O	1.012812	0.912004	-0.322968
H	-0.016534	0.996295	-1.792469
H	1.716976	1.533468	-0.512155
H	-0.378448	1.441523	0.293611
H	0.744452	-0.822200	-0.855775
H	1.490506	0.100725	1.006061
O	-1.198577	-1.054095	1.588661
H	-0.286173	-0.941884	1.895252
O	-0.699822	0.829936	-2.480781
H	-0.782199	-0.125738	-2.416380
H	-1.416571	-0.158787	1.264961
H	1.829335	-1.365169	1.234386
O	0.333443	-1.706322	-0.936175
H	-0.316993	-1.686929	-0.219444
O	-1.350916	1.562377	0.518198
H	-1.749862	1.443370	-0.349019
O	1.725180	-0.551457	1.733389

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	0.984038
H4	O15	1.005355
H5	O13	0.978297
H6	O17	1.004699
O7	H8	0.969056
O7	H11	0.976668
O9	H10	0.961377
H12	O17	0.960198
O13	H14	0.968063
O15	H16	0.961970

Total SCF energy

	Value	Units
Total Energy	-457.11904738	Eh
Nuclear Repulsion	294.96908266	Eh
Electronic Energy	-752.08813004	Eh
One Electron Energy	-1228.71762455	Eh
Two Electron Energy	476.62949451	Eh
Potential Energy	-911.59229592	Eh
Kinetic Energy	454.47324854	Eh
Virial Ratio	2.00582168

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.97513	-0.48999	0.48514
y	0.36005	-0.26075	0.09930
z	-0.53344	0.26819	-0.26524
μ [Debye]			1.42788

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11904738	Eh
Dispersion correction	-0.00635258	Eh
Final Single Point Energy	-457.07466035	Eh
Nuclear Repulsion	294.96908266	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF4_orca
O	1.013271	0.910903	-0.323048
H	-0.020198	0.997795	-1.790272
H	1.718848	1.530586	-0.513644
H	-0.379073	1.441580	0.294468
H	0.742224	-0.819904	-0.858841
H	1.491871	0.100807	1.005029
O	-1.200851	-1.053588	1.591984
H	-0.285019	-0.946022	1.890955
O	-0.701415	0.829861	-2.480301
H	-0.779944	-0.126358	-2.417491
H	-1.415574	-0.158260	1.266783
H	1.828819	-1.364742	1.237781
O	0.334722	-1.706087	-0.937150
H	-0.313613	-1.688654	-0.218518
O	-1.351523	1.563404	0.517380
H	-1.749079	1.445789	-0.350578
O	1.723145	-0.549992	1.734815

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	0.958213
H2	O9	0.984072
H4	O15	1.005082
H5	O13	0.978525
H6	O17	1.004796
O7	H8	0.969382
O7	H11	0.976460
O9	H10	0.961492
H12	O17	0.960223
O13	H14	0.968026
O15	H16	0.961891

Total SCF energy

	Value	Units
Total Energy	-457.11902972	Eh
Nuclear Repulsion	294.91476350	Eh
Electronic Energy	-752.03379322	Eh
One Electron Energy	-1228.60126227	Eh
Two Electron Energy	476.56746905	Eh
Potential Energy	-911.58980486	Eh
Kinetic Energy	454.47077513	Eh
Virial Ratio	2.00582712

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.98649	-0.49216	0.49433
y	0.35515	-0.25732	0.09783
z	-0.54143	0.26851	-0.27292
μ [Debye]			1.45665

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11902972	Eh
Dispersion correction	-0.00635107	Eh
Final Single Point Energy	-457.07465937	Eh
Nuclear Repulsion	294.9147635	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF4_orca
O	1.013570	0.909795	-0.323190
H	-0.019636	0.997366	-1.790876
H	1.720103	1.528059	-0.514742
H	-0.379273	1.443508	0.293656
H	0.744372	-0.820094	-0.856892
H	1.488938	0.100869	1.006117
O	-1.198770	-1.054828	1.590519
H	-0.284768	-0.943661	1.893343
O	-0.702596	0.830248	-2.479315
H	-0.780662	-0.126076	-2.417491
H	-1.416656	-0.159665	1.267173
H	1.829865	-1.364239	1.237566
O	0.335064	-1.705282	-0.938392
H	-0.314403	-1.688467	-0.220834
O	-1.351427	1.563700	0.517567
H	-1.749635	1.445987	-0.350100
O	1.722524	-0.550103	1.735245

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	0.958192
H2	O9	0.984028
H4	O15	1.004821
H5	O13	0.978638
H6	O17	1.004965
O7	H8	0.969258
O7	H11	0.976393
O9	H10	0.961495
H12	O17	0.960221
O13	H14	0.967977
O15	H16	0.961911

Total SCF energy

	Value	Units
Total Energy	-457.11905344	Eh
Nuclear Repulsion	294.94620778	Eh
Electronic Energy	-752.06526122	Eh
One Electron Energy	-1228.67114436	Eh
Two Electron Energy	476.60588314	Eh
Potential Energy	-911.59055296	Eh
Kinetic Energy	454.47149952	Eh
Virial Ratio	2.00582557

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.98407	-0.49273	0.49134
y	0.35746	-0.25742	0.10004
z	-0.53846	0.26883	-0.26963
μ [Debye]			1.44709

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11905344	Eh
Dispersion correction	-0.00635131	Eh
Final Single Point Energy	-457.07466352	Eh
Nuclear Repulsion	294.94620778	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF4_orca
O	1.013570	0.909795	-0.323190
H	-0.019636	0.997366	-1.790876
H	1.720103	1.528059	-0.514742
H	-0.379273	1.443508	0.293656
H	0.744372	-0.820094	-0.856892
H	1.488938	0.100869	1.006117
O	-1.198770	-1.054828	1.590519
H	-0.284768	-0.943661	1.893343
O	-0.702596	0.830248	-2.479315
H	-0.780662	-0.126076	-2.417491
H	-1.416656	-0.159665	1.267173
H	1.829865	-1.364239	1.237566
O	0.335064	-1.705282	-0.938392
H	-0.314403	-1.688467	-0.220834
O	-1.351427	1.563700	0.517567
H	-1.749635	1.445987	-0.350100
O	1.722524	-0.550103	1.735245

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	0.958192
H2	O9	0.984028
H4	O15	1.004821
H5	O13	0.978638
H6	O17	1.004965
O7	H8	0.969258
O7	H11	0.976393
O9	H10	0.961495
H12	O17	0.960221
O13	H14	0.967977
O15	H16	0.961911

Total SCF energy

	Value	Units
Total Energy	-457.11906543	Eh
Nuclear Repulsion	294.94620778	Eh
Electronic Energy	-752.06527321	Eh
One Electron Energy	-1228.67171190	Eh
Two Electron Energy	476.60643869	Eh
Potential Energy	-911.59131544	Eh
Kinetic Energy	454.47225001	Eh
Virial Ratio	2.00582393

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.98407	-0.49269	0.49139
y	0.35746	-0.25742	0.10004
z	-0.53846	0.26880	-0.26966
μ [Debye]			1.44723

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11906543	Eh
Dispersion correction	-0.00635131	Eh
Final Single Point Energy	-457.07467551	Eh
Nuclear Repulsion	294.94620778	Eh

Title:	/6H2O/6Agua-solo/acidity/gas CONF4_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498838
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