/6H2O/6Agua-solo/acidity/gas CONF34_orca

Title:	/6H2O/6Agua-solo/acidity/gas CONF34_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498836
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 )

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF34_orca
O	-1.244955	-0.526787	0.220747
H	-0.023243	-1.236164	1.442732
H	-2.063748	-0.973544	0.439143
H	-1.585527	0.409595	-1.154729
H	-0.128150	-1.218631	-0.748927
H	1.225043	1.268838	0.562111
O	-0.539398	1.878799	0.898521
H	-0.880680	0.940408	0.814743
O	0.784056	-1.532335	1.910530
H	1.399276	-0.818814	1.704131
H	-0.769741	2.229764	0.033182
H	1.703893	0.146507	-0.351055
O	0.706739	-1.540001	-1.194776
H	1.126577	-2.013873	-0.470679
O	-1.592628	1.016873	-1.940888
H	-0.766174	0.794157	-2.373293
O	2.029787	0.786694	0.296702

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	0.957972
H2	O9	0.978920
H4	O15	0.993420
H5	O13	0.999550
H6	O17	0.974945
O7	H8	1.002033
O7	H11	0.961793
O9	H10	0.964473
H12	O17	0.967282
O13	H14	0.961839
O15	H16	0.958959

Total SCF energy

	Value	Units
Total Energy	-457.11533327	Eh
Nuclear Repulsion	293.06687709	Eh
Electronic Energy	-750.18221036	Eh
One Electron Energy	-1224.85013632	Eh
Two Electron Energy	474.66792596	Eh
Potential Energy	-911.60291865	Eh
Kinetic Energy	454.48758538	Eh
Virial Ratio	2.00578178

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.86183	0.45249	-0.40934
y	-0.52459	0.31248	-0.21211
z	-0.38019	0.04314	-0.33706
μ [Debye]			1.45163

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11533327	Eh
Dispersion correction	-0.00627567	Eh
Final Single Point Energy	-457.07321814	Eh
Nuclear Repulsion	293.06687709	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF34_orca
O	-1.241678	-0.528695	0.218976
H	-0.023224	-1.234638	1.443848
H	-2.059612	-0.976844	0.437919
H	-1.585044	0.423349	-1.145218
H	-0.126082	-1.221636	-0.750568
H	1.226424	1.273855	0.557429
O	-0.533826	1.875614	0.895703
H	-0.894535	0.944881	0.810723
O	0.785269	-1.532512	1.908408
H	1.399365	-0.817284	1.705194
H	-0.769028	2.234189	0.034698
H	1.704637	0.146948	-0.350224
O	0.708069	-1.544561	-1.196267
H	1.127684	-2.017492	-0.472092
O	-1.599089	1.011607	-1.945878
H	-0.766777	0.794513	-2.369549
O	2.028577	0.780175	0.305095

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	0.958013
H2	O9	0.978880
H4	O15	0.993630
H5	O13	0.999368
H6	O17	0.975111
O7	H8	1.001797
O7	H11	0.961886
O9	H10	0.964345
H12	O17	0.967138
O13	H14	0.961338
O15	H16	0.958838

Total SCF energy

	Value	Units
Total Energy	-457.11534090	Eh
Nuclear Repulsion	293.09405880	Eh
Electronic Energy	-750.20939969	Eh
One Electron Energy	-1224.91509301	Eh
Two Electron Energy	474.70569331	Eh
Potential Energy	-911.60622402	Eh
Kinetic Energy	454.49088312	Eh
Virial Ratio	2.00577450

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.87068	0.45756	-0.41312
y	-0.47315	0.30666	-0.16649
z	-0.36877	0.04547	-0.32330
μ [Debye]			1.39893

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.1153409	Eh
Dispersion correction	-0.00627307	Eh
Final Single Point Energy	-457.0731848	Eh
Nuclear Repulsion	293.0940588	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF34_orca
O	-1.242294	-0.527443	0.219095
H	-0.023045	-1.235088	1.442826
H	-2.060165	-0.975768	0.437919
H	-1.585294	0.417510	-1.149011
H	-0.126303	-1.221690	-0.750267
H	1.224881	1.271045	0.561312
O	-0.535504	1.877818	0.895666
H	-0.887847	0.943901	0.811688
O	0.784189	-1.532583	1.909786
H	1.399431	-0.818607	1.705729
H	-0.769619	2.232791	0.032949
H	1.704796	0.145905	-0.347782
O	0.707518	-1.545009	-1.196327
H	1.127716	-2.017309	-0.472089
O	-1.597454	1.015217	-1.942194
H	-0.769169	0.795312	-2.372064
O	2.029292	0.785473	0.300960

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	0.958015
H2	O9	0.978868
H4	O15	0.993248
H5	O13	0.999381
H6	O17	0.975008
O7	H8	1.001698
O7	H11	0.961819
O9	H10	0.964326
H12	O17	0.967063
O13	H14	0.961329
O15	H16	0.958750

Total SCF energy

	Value	Units
Total Energy	-457.11533463	Eh
Nuclear Repulsion	293.04428701	Eh
Electronic Energy	-750.15962164	Eh
One Electron Energy	-1224.80706312	Eh
Two Electron Energy	474.64744147	Eh
Potential Energy	-911.60610257	Eh
Kinetic Energy	454.49076793	Eh
Virial Ratio	2.00577474

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.86693	0.45424	-0.41269
y	-0.50134	0.31102	-0.19032
z	-0.37103	0.04413	-0.32689
μ [Debye]			1.42295

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11533463	Eh
Dispersion correction	-0.00627247	Eh
Final Single Point Energy	-457.07323026	Eh
Nuclear Repulsion	293.04428701	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF34_orca
O	-1.242572	-0.525858	0.218869
H	-0.022323	-1.235053	1.441011
H	-2.060060	-0.974952	0.437400
H	-1.586446	0.409090	-1.154061
H	-0.125789	-1.222045	-0.750849
H	1.222516	1.273632	0.559210
O	-0.538664	1.881739	0.896413
H	-0.875664	0.942021	0.813638
O	0.784405	-1.530970	1.910027
H	1.399461	-0.816875	1.705550
H	-0.768409	2.229963	0.029783
H	1.706053	0.148865	-0.348533
O	0.708051	-1.546573	-1.195957
H	1.126543	-2.020802	-0.471790
O	-1.598127	1.019801	-1.937333
H	-0.774243	0.799144	-2.375441
O	2.026404	0.780341	0.310260

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	0.957981
H2	O9	0.978955
H4	O15	0.993287
H5	O13	0.999364
H6	O17	0.975473
O7	H8	1.001744
O7	H11	0.961816
O9	H10	0.964384
H12	O17	0.967158
O13	H14	0.961481
O15	H16	0.958860

Total SCF energy

	Value	Units
Total Energy	-457.11539568	Eh
Nuclear Repulsion	293.06896504	Eh
Electronic Energy	-750.18436072	Eh
One Electron Energy	-1224.86270376	Eh
Two Electron Energy	474.67834304	Eh
Potential Energy	-911.60457554	Eh
Kinetic Energy	454.48917986	Eh
Virial Ratio	2.00577839

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.85205	0.45277	-0.39928
y	-0.51327	0.31631	-0.19696
z	-0.40744	0.05066	-0.35677
μ [Debye]			1.45017

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11539568	Eh
Dispersion correction	-0.00627312	Eh
Final Single Point Energy	-457.0732179	Eh
Nuclear Repulsion	293.06896504	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF34_orca
O	-1.241347	-0.525984	0.217791
H	-0.022413	-1.235155	1.441082
H	-2.058455	-0.975605	0.436691
H	-1.586913	0.413061	-1.151317
H	-0.124793	-1.222920	-0.751707
H	1.223029	1.269205	0.566308
O	-0.535498	1.881228	0.893424
H	-0.879684	0.944090	0.812033
O	0.783217	-1.532566	1.910951
H	1.399298	-0.818950	1.707893
H	-0.770005	2.231749	0.028992
H	1.706011	0.145965	-0.343834
O	0.708420	-1.548798	-1.196775
H	1.127493	-2.021200	-0.471770
O	-1.600703	1.019204	-1.938314
H	-0.776039	0.799415	-2.375330
O	2.029515	0.788726	0.302081

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	0.957988
H2	O9	0.978913
H4	O15	0.993461
H5	O13	0.999263
H6	O17	0.975241
O7	H8	1.001657
O7	H11	0.961822
O9	H10	0.964384
H12	O17	0.966955
O13	H14	0.961467
O15	H16	0.958833

Total SCF energy

	Value	Units
Total Energy	-457.11530297	Eh
Nuclear Repulsion	292.94571913	Eh
Electronic Energy	-750.06102210	Eh
One Electron Energy	-1224.60460656	Eh
Two Electron Energy	474.54358446	Eh
Potential Energy	-911.60419102	Eh
Kinetic Energy	454.48888805	Eh
Virial Ratio	2.00577883

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.86182	0.45151	-0.41031
y	-0.52120	0.31602	-0.20518
z	-0.37619	0.04492	-0.33127
μ [Debye]			1.43830

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11530297	Eh
Dispersion correction	-0.00626925	Eh
Final Single Point Energy	-457.07323669	Eh
Nuclear Repulsion	292.94571913	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF34_orca
O	-1.240568	-0.526665	0.217345
H	-0.022369	-1.235231	1.440904
H	-2.057642	-0.976356	0.436392
H	-1.586906	0.414707	-1.149831
H	-0.124236	-1.223825	-0.751717
H	1.224200	1.272337	0.562169
O	-0.534395	1.879636	0.893236
H	-0.885183	0.945209	0.810590
O	0.782972	-1.531455	1.911988
H	1.399660	-0.819143	1.706347
H	-0.768598	2.232875	0.029791
H	1.707125	0.145590	-0.343502
O	0.709137	-1.548978	-1.196780
H	1.128287	-2.021177	-0.471812
O	-1.601785	1.019527	-1.937786
H	-0.777741	0.799446	-2.375606
O	2.029182	0.784954	0.306473

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	0.978899
H4	O15	0.993429
H5	O13	0.999158
H6	O17	0.975151
O7	H8	1.001517
O7	H11	0.961856
O9	H10	0.964355
H12	O17	0.966941
O13	H14	0.961373
O15	H16	0.958734

Total SCF energy

	Value	Units
Total Energy	-457.11534230	Eh
Nuclear Repulsion	292.98906451	Eh
Electronic Energy	-750.10440681	Eh
One Electron Energy	-1224.69839857	Eh
Two Electron Energy	474.59399176	Eh
Potential Energy	-911.60609719	Eh
Kinetic Energy	454.49075489	Eh
Virial Ratio	2.00577479

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.86405	0.45324	-0.41081
y	-0.50980	0.31594	-0.19386
z	-0.38886	0.04766	-0.34119
μ [Debye]			1.44405

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.1153423	Eh
Dispersion correction	-0.0062687	Eh
Final Single Point Energy	-457.07323843	Eh
Nuclear Repulsion	292.98906451	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF34_orca
O	-1.240568	-0.526665	0.217345
H	-0.022369	-1.235231	1.440904
H	-2.057642	-0.976356	0.436392
H	-1.586906	0.414707	-1.149831
H	-0.124236	-1.223825	-0.751717
H	1.224200	1.272337	0.562169
O	-0.534395	1.879636	0.893236
H	-0.885183	0.945209	0.810590
O	0.782972	-1.531455	1.911988
H	1.399660	-0.819143	1.706347
H	-0.768598	2.232875	0.029791
H	1.707125	0.145590	-0.343502
O	0.709137	-1.548978	-1.196780
H	1.128287	-2.021177	-0.471812
O	-1.601785	1.019527	-1.937786
H	-0.777741	0.799446	-2.375606
O	2.029182	0.784954	0.306473

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	0.978899
H4	O15	0.993429
H5	O13	0.999158
H6	O17	0.975151
O7	H8	1.001517
O7	H11	0.961856
O9	H10	0.964355
H12	O17	0.966941
O13	H14	0.961373
O15	H16	0.958734

Total SCF energy

	Value	Units
Total Energy	-457.11535564	Eh
Nuclear Repulsion	292.98906451	Eh
Electronic Energy	-750.10442015	Eh
One Electron Energy	-1224.69891026	Eh
Two Electron Energy	474.59449011	Eh
Potential Energy	-911.60696052	Eh
Kinetic Energy	454.49160489	Eh
Virial Ratio	2.00577294

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.86405	0.45318	-0.41087
y	-0.50980	0.31586	-0.19395
z	-0.38886	0.04786	-0.34100
μ [Debye]			1.44393

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11535564	Eh
Dispersion correction	-0.0062687	Eh
Final Single Point Energy	-457.07325176	Eh
Nuclear Repulsion	292.98906451	Eh

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