/6H2O/6Agua-solo/gas CONF62_orca

Title:	/6H2O/6Agua-solo/gas CONF62_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/499107
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 )

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF62_orca
O	-2.399727	1.237032	0.543111
H	-2.136097	0.407104	1.006596
H	-2.369166	1.928168	1.207023
H	0.735791	1.156139	-1.152896
H	2.805524	-2.140170	-1.253594
H	-1.172028	1.166454	-2.244168
O	-1.515968	-0.969281	1.744600
H	-0.542106	-1.058221	1.620524
O	1.130272	-1.082641	1.370288
H	1.379023	-0.202963	1.064718
H	-1.701775	-1.221520	2.649097
H	1.330026	-1.634039	0.592715
O	1.879449	-1.896011	-1.214620
H	1.859643	-0.925409	-1.318884
O	1.647580	0.844224	-0.916371
H	2.245116	1.535827	-1.201780
O	-0.782025	1.666936	-1.516548
H	-1.399212	1.544299	-0.751692

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	0.958844
O1	H2	0.986458
H4	O15	0.992267
H5	O13	0.958513
H6	O17	0.965409
O7	H11	0.957217
O7	H8	0.985755
O9	H12	0.973941
O9	H10	0.963890
O13	H14	0.976387
O15	H16	0.957508
O17	H18	0.990436

Total SCF energy

	Value	Units
Total Energy	-457.67392055	Eh
Nuclear Repulsion	284.25672141	Eh
Electronic Energy	-741.93064196	Eh
One Electron Energy	-1197.21483159	Eh
Two Electron Energy	455.28418963	Eh
Potential Energy	-912.64302343	Eh
Kinetic Energy	454.96910287	Eh
Virial Ratio	2.00594506

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.92856	-0.19481	0.73375
y	0.79503	-0.09842	0.69661
z	0.16376	0.01359	0.17735
μ [Debye]			2.61090

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67392055	Eh
Dispersion correction	-0.00520575	Eh
Final Single Point Energy	-457.6341342	Eh
Nuclear Repulsion	284.25672141	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF62_orca
O	-2.402736	1.237276	0.542514
H	-2.137386	0.406695	1.004701
H	-2.371660	1.927530	1.206257
H	0.734335	1.154940	-1.150709
H	2.805066	-2.141178	-1.252242
H	-1.173139	1.169410	-2.236959
O	-1.514628	-0.968411	1.739775
H	-0.540389	-1.059274	1.616081
O	1.130406	-1.083416	1.371735
H	1.378878	-0.203056	1.068136
H	-1.698832	-1.214046	2.646380
H	1.332018	-1.632177	0.592447
O	1.879336	-1.897045	-1.212792
H	1.859622	-0.928251	-1.323536
O	1.647459	0.842414	-0.920225
H	2.243751	1.537955	-1.199943
O	-0.781238	1.664646	-1.514691
H	-1.396543	1.541913	-0.748802

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	0.958108
O1	H2	0.986860
H4	O15	0.992265
H5	O13	0.958193
H6	O17	0.959435
O7	H11	0.957184
O7	H8	0.986254
O9	H12	0.974205
O9	H10	0.963818
O13	H14	0.975302
O15	H16	0.957906
O17	H18	0.990076

Total SCF energy

	Value	Units
Total Energy	-457.67395184	Eh
Nuclear Repulsion	284.35733006	Eh
Electronic Energy	-742.03128191	Eh
One Electron Energy	-1197.40564376	Eh
Two Electron Energy	455.37436185	Eh
Potential Energy	-912.65862973	Eh
Kinetic Energy	454.98467788	Eh
Virial Ratio	2.00591069

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.93101	-0.19395	0.73706
y	0.80700	-0.10447	0.70253
z	0.17411	0.00960	0.18371
μ [Debye]			2.62995

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67395184	Eh
Dispersion correction	-0.00520883	Eh
Final Single Point Energy	-457.63419793	Eh
Nuclear Repulsion	284.35733006	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF62_orca
O	-2.407639	1.236591	0.542399
H	-2.138468	0.405991	1.003191
H	-2.377454	1.926631	1.206007
H	0.733030	1.147528	-1.151744
H	2.804690	-2.144181	-1.249859
H	-1.173728	1.174935	-2.231415
O	-1.511950	-0.967449	1.731970
H	-0.536850	-1.058265	1.609781
O	1.131421	-1.083849	1.371069
H	1.380280	-0.203069	1.069018
H	-1.694011	-1.203124	2.641786
H	1.334803	-1.630541	0.590300
O	1.879109	-1.899952	-1.210454
H	1.859702	-0.932089	-1.324098
O	1.647855	0.842174	-0.918002
H	2.240685	1.540189	-1.199083
O	-0.779690	1.662825	-1.508187
H	-1.397463	1.541576	-0.744556

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	0.957832
O1	H2	0.987258
H4	O15	0.992361
H5	O13	0.958071
H6	O17	0.957268
O7	H11	0.957316
O7	H8	0.986913
O9	H12	0.974596
O9	H10	0.963815
O13	H14	0.974705
O15	H16	0.957956
O17	H18	0.989685

Total SCF energy

	Value	Units
Total Energy	-457.67400241	Eh
Nuclear Repulsion	284.51461895	Eh
Electronic Energy	-742.18862136	Eh
One Electron Energy	-1197.71441536	Eh
Two Electron Energy	455.52579400	Eh
Potential Energy	-912.66412571	Eh
Kinetic Energy	454.99012330	Eh
Virial Ratio	2.00589876

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.92975	-0.19099	0.73876
y	0.81980	-0.11022	0.70958
z	0.16792	0.00839	0.17631
μ [Debye]			2.64194

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67400241	Eh
Dispersion correction	-0.00521433	Eh
Final Single Point Energy	-457.63420564	Eh
Nuclear Repulsion	284.51461895	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF62_orca
O	-2.411813	1.236047	0.542222
H	-2.139309	0.405425	1.001613
H	-2.382230	1.925849	1.206119
H	0.732918	1.150907	-1.148301
H	2.804467	-2.147575	-1.247656
H	-1.175881	1.176717	-2.228800
O	-1.510028	-0.965956	1.727176
H	-0.534690	-1.057303	1.604205
O	1.132261	-1.083789	1.370371
H	1.381894	-0.203043	1.068714
H	-1.689818	-1.196326	2.638862
H	1.336351	-1.630210	0.589328
O	1.879036	-1.902682	-1.208285
H	1.860352	-0.935305	-1.325047
O	1.647650	0.840540	-0.920604
H	2.241185	1.540005	-1.196508
O	-0.779839	1.661433	-1.504312
H	-1.398186	1.541181	-0.740964

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	0.957842
O1	H2	0.987538
H4	O15	0.992425
H5	O13	0.958095
H6	O17	0.957435
O7	H11	0.957375
O7	H8	0.987294
O9	H12	0.974811
O9	H10	0.963861
O13	H14	0.974577
O15	H16	0.957945
O17	H18	0.989704

Total SCF energy

	Value	Units
Total Energy	-457.67403471	Eh
Nuclear Repulsion	284.58671533	Eh
Electronic Energy	-742.26075004	Eh
One Electron Energy	-1197.86066360	Eh
Two Electron Energy	455.59991356	Eh
Potential Energy	-912.66474348	Eh
Kinetic Energy	454.99070877	Eh
Virial Ratio	2.00589754

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.93434	-0.18999	0.74435
y	0.83164	-0.11522	0.71642
z	0.17349	0.00658	0.18007
μ [Debye]			2.66554

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67403471	Eh
Dispersion correction	-0.00521667	Eh
Final Single Point Energy	-457.63421161	Eh
Nuclear Repulsion	284.58671533	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF62_orca
O	-2.418717	1.234973	0.541842
H	-2.140637	0.404313	0.998784
H	-2.392371	1.923825	1.207160
H	0.732289	1.148786	-1.144328
H	2.804818	-2.153135	-1.243854
H	-1.177706	1.182677	-2.226382
O	-1.506506	-0.963076	1.720452
H	-0.531015	-1.054124	1.595298
O	1.134313	-1.082485	1.367769
H	1.384841	-0.202626	1.063939
H	-1.682239	-1.185822	2.634800
H	1.338077	-1.631252	0.588032
O	1.879580	-1.907103	-1.203818
H	1.861387	-0.940106	-1.326025
O	1.648052	0.838299	-0.919408
H	2.240111	1.539382	-1.193930
O	-0.779649	1.662090	-1.497104
H	-1.400310	1.541294	-0.735095

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	0.958050
O1	H2	0.987988
H4	O15	0.992780
H5	O13	0.958228
H6	O17	0.959235
O7	H11	0.957356
O7	H8	0.987692
O9	H12	0.975015
O9	H10	0.963965
O13	H14	0.974858
O15	H16	0.957817
O17	H18	0.990187

Total SCF energy

	Value	Units
Total Energy	-457.67413940	Eh
Nuclear Repulsion	284.71139570	Eh
Electronic Energy	-742.38553511	Eh
One Electron Energy	-1198.11420217	Eh
Two Electron Energy	455.72866707	Eh
Potential Energy	-912.65931525	Eh
Kinetic Energy	454.98517585	Eh
Virial Ratio	2.00591000

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.93482	-0.18667	0.74815
y	0.83886	-0.11971	0.71916
z	0.16558	0.00661	0.17219
μ [Debye]			2.67381

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.6741394	Eh
Dispersion correction	-0.00522199	Eh
Final Single Point Energy	-457.63421456	Eh
Nuclear Repulsion	284.7113957	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF62_orca
O	-2.418717	1.234973	0.541842
H	-2.140637	0.404313	0.998784
H	-2.392371	1.923825	1.207160
H	0.732289	1.148786	-1.144328
H	2.804818	-2.153135	-1.243854
H	-1.177706	1.182677	-2.226382
O	-1.506506	-0.963076	1.720452
H	-0.531015	-1.054124	1.595298
O	1.134313	-1.082485	1.367769
H	1.384841	-0.202626	1.063939
H	-1.682239	-1.185822	2.634800
H	1.338077	-1.631252	0.588032
O	1.879580	-1.907103	-1.203818
H	1.861387	-0.940106	-1.326025
O	1.648052	0.838299	-0.919408
H	2.240111	1.539382	-1.193930
O	-0.779649	1.662090	-1.497104
H	-1.400310	1.541294	-0.735095

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	0.958050
O1	H2	0.987988
H4	O15	0.992780
H5	O13	0.958228
H6	O17	0.959235
O7	H11	0.957356
O7	H8	0.987692
O9	H12	0.975015
O9	H10	0.963965
O13	H14	0.974858
O15	H16	0.957817
O17	H18	0.990187

Total SCF energy

	Value	Units
Total Energy	-457.67413796	Eh
Nuclear Repulsion	284.71139570	Eh
Electronic Energy	-742.38553366	Eh
One Electron Energy	-1198.11411807	Eh
Two Electron Energy	455.72858441	Eh
Potential Energy	-912.65922227	Eh
Kinetic Energy	454.98508431	Eh
Virial Ratio	2.00591020

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.93482	-0.18666	0.74816
y	0.83886	-0.11969	0.71918
z	0.16558	0.00661	0.17219
μ [Debye]			2.67386

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67413796	Eh
Dispersion correction	-0.00522199	Eh
Final Single Point Energy	-457.63421311	Eh
Nuclear Repulsion	284.7113957	Eh

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