/6H2O/6Agua-solo/gas CONF30_orca

Title:	/6H2O/6Agua-solo/gas CONF30_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/499054
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H12O6
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]

18
/6H2O/6Agua-solo/gas CONF30_orca
O	-0.797205	-2.188037	0.615336
H	-1.391095	-2.806866	0.189102
H	-1.288115	-1.351702	0.684337
H	1.034199	1.302170	1.178722
H	-1.048520	0.866651	1.023773
H	0.467944	-0.550263	-1.658659
O	-0.960906	0.554308	-2.105494
H	-1.368449	0.615408	-1.223116
O	2.291272	0.784080	0.289284
H	2.630942	1.431968	-0.330007
H	-1.612292	0.132449	-2.666749
H	1.941822	0.037285	-0.267008
O	-1.811371	0.422830	0.546684
H	-2.613845	0.811504	0.899065
O	0.227617	1.497737	1.731398
H	0.412316	1.097994	2.584110
O	1.125087	-1.079857	-1.172475
H	0.593158	-1.610925	-0.555147

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.972219
O1	H2	0.957774
H4	O15	0.997132
H5	O13	1.003261
H6	O17	0.974003
O7	H8	0.973866
O7	H11	0.957745
O9	H10	0.958465
O9	H12	0.994625
O13	H14	0.958751
O15	H16	0.959701
O17	H18	0.972664

Total SCF energy

	Value	Units
Total Energy	-457.67804271	Eh
Nuclear Repulsion	297.53307733	Eh
Electronic Energy	-755.21112003	Eh
One Electron Energy	-1223.63106867	Eh
Two Electron Energy	468.41994864	Eh
Potential Energy	-912.65589745	Eh
Kinetic Energy	454.97785474	Eh
Virial Ratio	2.00593477

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.99011	0.24446	-1.74565
y	-0.00537	0.07754	0.07217
z	0.04075	0.07408	0.11483
μ [Debye]			4.45047

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67804271	Eh
Dispersion correction	-0.00579979	Eh
Final Single Point Energy	-457.63685314	Eh
Nuclear Repulsion	297.53307733	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF30_orca
O	-0.797379	-2.189015	0.614167
H	-1.392448	-2.806691	0.187861
H	-1.285736	-1.350946	0.680126
H	1.030522	1.301990	1.175557
H	-1.049441	0.867147	1.025319
H	0.471584	-0.547604	-1.658102
O	-0.961544	0.551972	-2.105519
H	-1.366904	0.614810	-1.222094
O	2.291354	0.783097	0.289739
H	2.631976	1.430475	-0.329638
H	-1.615158	0.130607	-2.664741
H	1.940562	0.036303	-0.265964
O	-1.812897	0.423249	0.548391
H	-2.615251	0.813588	0.899229
O	0.227304	1.498809	1.733093
H	0.414728	1.099022	2.584477
O	1.126975	-1.082360	-1.175140
H	0.594317	-1.607717	-0.553607

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.972215
O1	H2	0.957793
H4	O15	0.997368
H5	O13	1.003679
H6	O17	0.974040
O7	H8	0.974015
O7	H11	0.957856
O9	H10	0.958514
O9	H12	0.994767
O13	H14	0.958762
O15	H16	0.959068
O17	H18	0.972640

Total SCF energy

	Value	Units
Total Energy	-457.67802598	Eh
Nuclear Repulsion	297.43023542	Eh
Electronic Energy	-755.10826140	Eh
One Electron Energy	-1223.41329057	Eh
Two Electron Energy	468.30502917	Eh
Potential Energy	-912.65344906	Eh
Kinetic Energy	454.97542307	Eh
Virial Ratio	2.00594011

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.98841	0.24391	-1.74450
y	0.00789	0.07517	0.08306
z	0.04075	0.07441	0.11516
μ [Debye]			4.44882

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67802598	Eh
Dispersion correction	-0.00579954	Eh
Final Single Point Energy	-457.63686206	Eh
Nuclear Repulsion	297.43023542	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF30_orca
O	-0.796973	-2.187559	0.613093
H	-1.391469	-2.805890	0.186871
H	-1.287050	-1.350725	0.680991
H	1.031847	1.302469	1.177875
H	-1.050060	0.866930	1.027084
H	0.470862	-0.550302	-1.660378
O	-0.961507	0.551928	-2.104818
H	-1.367770	0.614623	-1.221875
O	2.290724	0.783266	0.289439
H	2.632604	1.430543	-0.329335
H	-1.614321	0.129668	-2.664337
H	1.941321	0.036333	-0.266736
O	-1.812938	0.423910	0.548525
H	-2.615693	0.813723	0.899069
O	0.227303	1.499002	1.733331
H	0.413832	1.101336	2.585875
O	1.127102	-1.081938	-1.175232
H	0.594751	-1.610581	-0.556291

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.972151
O1	H2	0.957822
H4	O15	0.997220
H5	O13	1.003628
H6	O17	0.973989
O7	H8	0.973945
O7	H11	0.957878
O9	H10	0.958504
O9	H12	0.994647
O13	H14	0.958776
O15	H16	0.959043
O17	H18	0.972599

Total SCF energy

	Value	Units
Total Energy	-457.67802892	Eh
Nuclear Repulsion	297.44972796	Eh
Electronic Energy	-755.12775688	Eh
One Electron Energy	-1223.46172862	Eh
Two Electron Energy	468.33397174	Eh
Potential Energy	-912.65438752	Eh
Kinetic Energy	454.97635861	Eh
Virial Ratio	2.00593805

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.98815	0.24423	-1.74392
y	0.00076	0.07635	0.07711
z	0.04173	0.07478	0.11652
μ [Debye]			4.44688

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67802892	Eh
Dispersion correction	-0.00579766	Eh
Final Single Point Energy	-457.6368662	Eh
Nuclear Repulsion	297.44972796	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF30_orca
O	-0.796973	-2.187559	0.613093
H	-1.391469	-2.805890	0.186871
H	-1.287050	-1.350725	0.680991
H	1.031847	1.302469	1.177875
H	-1.050060	0.866930	1.027084
H	0.470862	-0.550302	-1.660378
O	-0.961507	0.551928	-2.104818
H	-1.367770	0.614623	-1.221875
O	2.290724	0.783266	0.289439
H	2.632604	1.430543	-0.329335
H	-1.614321	0.129668	-2.664337
H	1.941321	0.036333	-0.266736
O	-1.812938	0.423910	0.548525
H	-2.615693	0.813723	0.899069
O	0.227303	1.499002	1.733331
H	0.413832	1.101336	2.585875
O	1.127102	-1.081938	-1.175232
H	0.594751	-1.610581	-0.556291

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.972151
O1	H2	0.957822
H4	O15	0.997220
H5	O13	1.003628
H6	O17	0.973989
O7	H8	0.973945
O7	H11	0.957878
O9	H10	0.958504
O9	H12	0.994647
O13	H14	0.958776
O15	H16	0.959043
O17	H18	0.972599

Total SCF energy

	Value	Units
Total Energy	-457.67803107	Eh
Nuclear Repulsion	297.44972796	Eh
Electronic Energy	-755.12775903	Eh
One Electron Energy	-1223.46164268	Eh
Two Electron Energy	468.33388365	Eh
Potential Energy	-912.65451187	Eh
Kinetic Energy	454.97648080	Eh
Virial Ratio	2.00593778

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.98815	0.24424	-1.74391
y	0.00076	0.07641	0.07716
z	0.04173	0.07478	0.11652
μ [Debye]			4.44687

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67803107	Eh
Dispersion correction	-0.00579766	Eh
Final Single Point Energy	-457.63686835	Eh
Nuclear Repulsion	297.44972796	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License