/6H2O/6Agua-solo/gas CONF15_orca

Title:	/6H2O/6Agua-solo/gas CONF15_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/499020
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 )
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 CONF15_orca
O	-1.098241	-0.377101	1.914761
H	-1.870924	-0.238252	2.463803
H	-1.428423	-0.573070	1.013635
H	0.055589	0.965903	1.779360
H	-0.794101	1.922891	-1.725978
H	0.089036	-1.885639	-0.426185
O	-1.630151	-0.892065	-0.689938
H	-1.286496	-0.130632	-1.243198
O	1.753869	0.640789	-0.789405
H	1.713338	-0.312056	-0.600181
H	-2.361709	-1.286738	-1.166462
H	1.541213	1.069151	0.061907
O	-0.531378	1.045711	-2.013629
H	0.401775	0.930724	-1.673687
O	0.723724	1.651327	1.584515
H	1.296381	1.689329	2.348941
O	0.974621	-2.029846	-0.062958
H	0.840092	-1.991962	0.886431

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	H2	0.958001
O1	H3	0.979516
H4	O15	0.976819
H5	O13	0.959797
H6	O17	0.967983
O7	H11	0.958133
O7	H8	1.001986
O9	H10	0.972297
O9	H12	0.976447
O13	H14	0.999779
O15	H16	0.955891
O17	H18	0.959621

Total SCF energy

	Value	Units
Total Energy	-457.67781902	Eh
Nuclear Repulsion	300.34514805	Eh
Electronic Energy	-758.02296707	Eh
One Electron Energy	-1229.11705181	Eh
Two Electron Energy	471.09408474	Eh
Potential Energy	-912.64531647	Eh
Kinetic Energy	454.96749745	Eh
Virial Ratio	2.00595718

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.82214	0.15060	-1.67154
y	0.06827	-0.04153	0.02674
z	1.52463	-0.22874	1.29589
μ [Debye]			5.37642

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67781902	Eh
Dispersion correction	-0.00599399	Eh
Final Single Point Energy	-457.63670055	Eh
Nuclear Repulsion	300.34514805	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF15_orca
O	-1.098183	-0.385098	1.918669
H	-1.871003	-0.237844	2.465172
H	-1.428536	-0.561513	1.013243
H	0.051062	0.964315	1.772870
H	-0.796779	1.921015	-1.735412
H	0.090679	-1.882256	-0.425523
O	-1.627913	-0.893749	-0.688666
H	-1.287532	-0.125834	-1.235260
O	1.760181	0.639661	-0.790790
H	1.714305	-0.312250	-0.598664
H	-2.360414	-1.284893	-1.166640
H	1.534518	1.070288	0.055718
O	-0.529768	1.042662	-2.014311
H	0.401493	0.934237	-1.668612
O	0.721972	1.649683	1.584490
H	1.296892	1.677144	2.349826
O	0.975351	-2.030145	-0.062024
H	0.841890	-1.986958	0.887650

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	H2	0.957914
O1	H3	0.979822
H4	O15	0.977413
H5	O13	0.959470
H6	O17	0.967805
O7	H11	0.958129
O7	H8	1.002157
O9	H10	0.972189
O9	H12	0.976186
O13	H14	0.999255
O15	H16	0.957615
O17	H18	0.959978

Total SCF energy

	Value	Units
Total Energy	-457.67783630	Eh
Nuclear Repulsion	300.28717190	Eh
Electronic Energy	-757.96500819	Eh
One Electron Energy	-1228.97937783	Eh
Two Electron Energy	471.01436964	Eh
Potential Energy	-912.64288750	Eh
Kinetic Energy	454.96505120	Eh
Virial Ratio	2.00596262

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.84510	0.15182	-1.69328
y	0.10772	-0.04938	0.05835
z	1.51459	-0.22945	1.28514
μ [Debye]			5.40524

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.6778363	Eh
Dispersion correction	-0.00599874	Eh
Final Single Point Energy	-457.63671402	Eh
Nuclear Repulsion	300.2871719	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF15_orca
O	-1.099613	-0.384262	1.920719
H	-1.873155	-0.236950	2.466102
H	-1.429180	-0.569237	1.016976
H	0.049588	0.962666	1.771840
H	-0.795302	1.922767	-1.738209
H	0.089676	-1.880631	-0.423853
O	-1.630030	-0.889537	-0.686229
H	-1.284885	-0.128543	-1.239179
O	1.761798	0.641469	-0.791187
H	1.717011	-0.310793	-0.600329
H	-2.359939	-1.284684	-1.164855
H	1.535116	1.069691	0.055971
O	-0.530033	1.043197	-2.014330
H	0.401286	0.933483	-1.670261
O	0.719195	1.649580	1.584145
H	1.299217	1.670101	2.346761
O	0.975166	-2.025340	-0.061159
H	0.842298	-1.984514	0.888813

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	H2	0.957868
O1	H3	0.979582
H4	O15	0.977473
H5	O13	0.959299
H6	O17	0.967771
O7	H11	0.958119
O7	H8	1.001993
O9	H10	0.972232
O9	H12	0.975928
O13	H14	0.998887
O15	H16	0.958347
O17	H18	0.960087

Total SCF energy

	Value	Units
Total Energy	-457.67785572	Eh
Nuclear Repulsion	300.30812678	Eh
Electronic Energy	-757.98598250	Eh
One Electron Energy	-1229.02344338	Eh
Two Electron Energy	471.03746088	Eh
Potential Energy	-912.64250101	Eh
Kinetic Energy	454.96464528	Eh
Virial Ratio	2.00596356

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.83222	0.14847	-1.68375
y	0.07753	-0.04414	0.03339
z	1.50312	-0.22910	1.27403
μ [Debye]			5.36751

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67785572	Eh
Dispersion correction	-0.00599881	Eh
Final Single Point Energy	-457.6367373	Eh
Nuclear Repulsion	300.30812678	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF15_orca
O	-1.102618	-0.387346	1.923930
H	-1.876086	-0.235277	2.468293
H	-1.432804	-0.577247	1.021525
H	0.045401	0.957602	1.773565
H	-0.791716	1.924519	-1.749024
H	0.090473	-1.876307	-0.420376
O	-1.629433	-0.887753	-0.683762
H	-1.288534	-0.121636	-1.232271
O	1.763729	0.645100	-0.792953
H	1.721812	-0.307513	-0.602637
H	-2.359026	-1.282153	-1.163455
H	1.538617	1.070833	0.055613
O	-0.530451	1.041042	-2.016607
H	0.402184	0.930833	-1.677991
O	0.714690	1.644016	1.583181
H	1.301110	1.656533	2.341052
O	0.976650	-2.017996	-0.058198
H	0.844219	-1.978785	0.891858

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	H2	0.957971
O1	H3	0.979500
H4	O15	0.977424
H5	O13	0.959370
H6	O17	0.967759
O7	H11	0.958104
O7	H8	1.002003
O9	H10	0.972342
O9	H12	0.975699
O13	H14	0.998306
O15	H16	0.958339
O17	H18	0.960043

Total SCF energy

	Value	Units
Total Energy	-457.67788730	Eh
Nuclear Repulsion	300.37064250	Eh
Electronic Energy	-758.04852981	Eh
One Electron Energy	-1229.15777734	Eh
Two Electron Energy	471.10924754	Eh
Potential Energy	-912.64424171	Eh
Kinetic Energy	454.96635441	Eh
Virial Ratio	2.00595985

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.82244	0.14389	-1.67856
y	0.07265	-0.04199	0.03065
z	1.49406	-0.23091	1.26315
μ [Debye]			5.34022

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.6778873	Eh
Dispersion correction	-0.00599901	Eh
Final Single Point Energy	-457.63674449	Eh
Nuclear Repulsion	300.3706425	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF15_orca
O	-1.106354	-0.393619	1.929837
H	-1.879357	-0.233174	2.472735
H	-1.437368	-0.575973	1.026016
H	0.041160	0.950368	1.773031
H	-0.790502	1.925522	-1.761821
H	0.092634	-1.866749	-0.416327
O	-1.631704	-0.882966	-0.678924
H	-1.286189	-0.122625	-1.232628
O	1.768517	0.648034	-0.796524
H	1.724935	-0.304242	-0.604775
H	-2.358052	-1.281226	-1.160380
H	1.536415	1.073962	0.050147
O	-0.529521	1.039017	-2.019656
H	0.403326	0.932035	-1.682236
O	0.712123	1.635721	1.583816
H	1.302767	1.637497	2.338309
O	0.978261	-2.012812	-0.054447
H	0.847128	-1.970307	0.895577

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	H2	0.958131
O1	H3	0.979651
H4	O15	0.977600
H5	O13	0.959417
H6	O17	0.967795
O7	H11	0.958119
O7	H8	1.002042
O9	H10	0.972367
O9	H12	0.975775
O13	H14	0.997748
O15	H16	0.958187
O17	H18	0.959973

Total SCF energy

	Value	Units
Total Energy	-457.67788085	Eh
Nuclear Repulsion	300.32960056	Eh
Electronic Energy	-758.00748141	Eh
One Electron Energy	-1229.06613066	Eh
Two Electron Energy	471.05864925	Eh
Potential Energy	-912.64288062	Eh
Kinetic Energy	454.96499977	Eh
Virial Ratio	2.00596283

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.81933	0.14044	-1.67888
y	0.08186	-0.04341	0.03845
z	1.47282	-0.22920	1.24362
μ [Debye]			5.31152

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67788085	Eh
Dispersion correction	-0.00599996	Eh
Final Single Point Energy	-457.63675521	Eh
Nuclear Repulsion	300.32960056	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF15_orca
O	-1.111515	-0.395797	1.934943
H	-1.884501	-0.231890	2.476582
H	-1.441235	-0.577676	1.030471
H	0.040880	0.942578	1.771631
H	-0.790837	1.924559	-1.776672
H	0.092501	-1.863152	-0.410536
O	-1.632264	-0.878139	-0.675387
H	-1.286741	-0.118707	-1.230143
O	1.771114	0.651601	-0.800194
H	1.729198	-0.300679	-0.608762
H	-2.354893	-1.280785	-1.158942
H	1.531374	1.075745	0.045485
O	-0.527875	1.036541	-2.026549
H	0.403679	0.933834	-1.684512
O	0.713073	1.628297	1.587008
H	1.305231	1.621503	2.339862
O	0.979797	-2.005831	-0.051441
H	0.851233	-1.963543	0.898913

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	H2	0.957990
O1	H3	0.979727
H4	O15	0.977824
H5	O13	0.959252
H6	O17	0.967781
O7	H11	0.958197
O7	H8	1.001937
O9	H10	0.972235
O9	H12	0.975985
O13	H14	0.997663
O15	H16	0.957855
O17	H18	0.959943

Total SCF energy

	Value	Units
Total Energy	-457.67786162	Eh
Nuclear Repulsion	300.26438748	Eh
Electronic Energy	-757.94224911	Eh
One Electron Energy	-1228.93099093	Eh
Two Electron Energy	470.98874182	Eh
Potential Energy	-912.64350752	Eh
Kinetic Energy	454.96564590	Eh
Virial Ratio	2.00596136

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.82185	0.14050	-1.68135
y	0.07362	-0.04331	0.03031
z	1.46214	-0.22848	1.23366
μ [Debye]			5.30120

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67786162	Eh
Dispersion correction	-0.00599866	Eh
Final Single Point Energy	-457.63675948	Eh
Nuclear Repulsion	300.26438748	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF15_orca
O	-1.111515	-0.395797	1.934943
H	-1.884501	-0.231890	2.476582
H	-1.441235	-0.577676	1.030471
H	0.040880	0.942578	1.771631
H	-0.790837	1.924559	-1.776672
H	0.092501	-1.863152	-0.410536
O	-1.632264	-0.878139	-0.675387
H	-1.286741	-0.118707	-1.230143
O	1.771114	0.651601	-0.800194
H	1.729198	-0.300679	-0.608762
H	-2.354893	-1.280785	-1.158942
H	1.531374	1.075745	0.045485
O	-0.527875	1.036541	-2.026549
H	0.403679	0.933834	-1.684512
O	0.713073	1.628297	1.587008
H	1.305231	1.621503	2.339862
O	0.979797	-2.005831	-0.051441
H	0.851233	-1.963543	0.898913

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	H2	0.957990
O1	H3	0.979727
H4	O15	0.977824
H5	O13	0.959252
H6	O17	0.967781
O7	H11	0.958197
O7	H8	1.001937
O9	H10	0.972235
O9	H12	0.975985
O13	H14	0.997663
O15	H16	0.957855
O17	H18	0.959943

Total SCF energy

	Value	Units
Total Energy	-457.67786294	Eh
Nuclear Repulsion	300.26438748	Eh
Electronic Energy	-757.94225043	Eh
One Electron Energy	-1228.93117254	Eh
Two Electron Energy	470.98892211	Eh
Potential Energy	-912.64359185	Eh
Kinetic Energy	454.96572890	Eh
Virial Ratio	2.00596118

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.82185	0.14048	-1.68137
y	0.07362	-0.04328	0.03034
z	1.46214	-0.22848	1.23366
μ [Debye]			5.30123

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67786294	Eh
Dispersion correction	-0.00599866	Eh
Final Single Point Energy	-457.6367608	Eh
Nuclear Repulsion	300.26438748	Eh

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