/6H2O/6Agua-solo/water CONF33_orca

Title:	/6H2O/6Agua-solo/water CONF33_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498763
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/water CONF33_orca
O	-1.141846	-1.298798	0.943301
H	-0.219836	-1.106827	1.170460
H	-1.591753	-0.438677	1.082103
H	0.789400	1.280300	0.453188
H	-0.710917	0.062490	-1.772223
H	1.026509	-1.190908	-1.646505
O	-2.151882	1.271012	1.147993
H	-2.787173	1.331993	0.428248
O	1.579051	-0.197464	1.002156
H	1.843204	-0.615398	0.148904
H	-1.317381	1.628620	0.771902
H	2.385188	-0.106475	1.519461
O	-0.706106	-0.902303	-1.740492
H	-0.928749	-1.101772	-0.802110
O	0.254948	2.027760	0.108133
H	0.616521	2.812244	0.535794
O	1.985010	-1.283586	-1.436314
H	2.412585	-0.586713	-1.945867

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	0.980556
O1	H2	0.968791
H4	O15	0.981529
H5	O13	0.965327
H6	O17	0.985644
O7	H11	0.982710
O7	H8	0.961949
O9	H12	0.962154
O9	H10	0.986146
O13	H14	0.984844
O15	H16	0.963869
O17	H18	0.963378

Solvation input


CPCM Dielectric	-0.05924609Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-457.71665645	Eh
Nuclear Repulsion	298.22858337	Eh
Electronic Energy	-755.94523982	Eh
One Electron Energy	-1224.54984492	Eh
Two Electron Energy	468.60460510	Eh
Potential Energy	-912.56643639	Eh
Kinetic Energy	454.84977993	Eh
Virial Ratio	2.00630291

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.56421	0.18684	1.75105
y	2.27704	0.08734	2.36437
z	-0.08839	-0.01246	-0.10086
μ [Debye]			7.48283

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71665645	Eh
Dispersion correction	-0.00608872	Eh
Final Single Point Energy	-457.67517044	Eh
CPCM Dielectric	-0.05924609	Eh
Nuclear Repulsion	298.22858337	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF33_orca
O	-1.144463	-1.297484	0.947120
H	-0.221646	-1.109675	1.174205
H	-1.590206	-0.435368	1.086184
H	0.787202	1.278833	0.446299
H	-0.718535	0.058902	-1.779095
H	1.028005	-1.188898	-1.647882
O	-2.150165	1.272120	1.144906
H	-2.782355	1.328563	0.422067
O	1.577746	-0.197777	1.001180
H	1.843227	-0.614466	0.147927
H	-1.314508	1.628941	0.770437
H	2.383822	-0.105630	1.517974
O	-0.705796	-0.903401	-1.737796
H	-0.922735	-1.096667	-0.797708
O	0.256689	2.031507	0.106850
H	0.612640	2.807551	0.550451
O	1.985191	-1.284479	-1.438951
H	2.412664	-0.587077	-1.946039

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	0.980444
O1	H2	0.968727
H4	O15	0.981421
H5	O13	0.963273
H6	O17	0.984374
O7	H11	0.982787
O7	H8	0.961949
O9	H12	0.961938
O9	H10	0.985977
O13	H14	0.983961
O15	H16	0.962147
O17	H18	0.962414

Solvation input


CPCM Dielectric	-0.05941115Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-457.71663100	Eh
Nuclear Repulsion	298.24102056	Eh
Electronic Energy	-755.95765156	Eh
One Electron Energy	-1224.55693752	Eh
Two Electron Energy	468.59928596	Eh
Potential Energy	-912.58227309	Eh
Kinetic Energy	454.86564210	Eh
Virial Ratio	2.00626776

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.56415	0.18633	1.75048
y	2.26738	0.08894	2.35632
z	-0.08473	-0.01176	-0.09650
μ [Debye]			7.46517

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.716631	Eh
Dispersion correction	-0.00609005	Eh
Final Single Point Energy	-457.67519524	Eh
CPCM Dielectric	-0.05941115	Eh
Nuclear Repulsion	298.24102056	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF33_orca
O	-1.145345	-1.297073	0.951355
H	-0.223728	-1.107501	1.181084
H	-1.592500	-0.434848	1.086226
H	0.789637	1.283134	0.453525
H	-0.724105	0.055854	-1.782031
H	1.029673	-1.191156	-1.649364
O	-2.146152	1.271227	1.139606
H	-2.777678	1.325369	0.415996
O	1.578458	-0.197275	1.000686
H	1.842480	-0.616206	0.148512
H	-1.310677	1.627720	0.764252
H	2.385652	-0.105427	1.515541
O	-0.707147	-0.905032	-1.736655
H	-0.927590	-1.098091	-0.798043
O	0.260696	2.034098	0.109305
H	0.607972	2.808852	0.559986
O	1.986761	-1.283758	-1.442562
H	2.410370	-0.584391	-1.949293

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	0.980597
O1	H2	0.968551
H4	O15	0.980925
H5	O13	0.962106
H6	O17	0.983544
O7	H11	0.982851
O7	H8	0.961960
O9	H12	0.961808
O9	H10	0.985602
O13	H14	0.983290
O15	H16	0.961227
O17	H18	0.961943

Solvation input


CPCM Dielectric	-0.05934599Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-457.71658099	Eh
Nuclear Repulsion	298.19674671	Eh
Electronic Energy	-755.91332770	Eh
One Electron Energy	-1224.46922209	Eh
Two Electron Energy	468.55589439	Eh
Potential Energy	-912.58966779	Eh
Kinetic Energy	454.87308679	Eh
Virial Ratio	2.00625118

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.54400	0.18787	1.73187
y	2.26313	0.09237	2.35550
z	-0.08081	-0.01268	-0.09349
μ [Debye]			7.43514

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71658099	Eh
Dispersion correction	-0.00608549	Eh
Final Single Point Energy	-457.67520833	Eh
CPCM Dielectric	-0.05934599	Eh
Nuclear Repulsion	298.19674671	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF33_orca
O	-1.145345	-1.297073	0.951355
H	-0.223728	-1.107501	1.181084
H	-1.592500	-0.434848	1.086226
H	0.789637	1.283134	0.453525
H	-0.724105	0.055854	-1.782031
H	1.029673	-1.191156	-1.649364
O	-2.146152	1.271227	1.139606
H	-2.777678	1.325369	0.415996
O	1.578458	-0.197275	1.000686
H	1.842480	-0.616206	0.148512
H	-1.310677	1.627720	0.764252
H	2.385652	-0.105427	1.515541
O	-0.707147	-0.905032	-1.736655
H	-0.927590	-1.098091	-0.798043
O	0.260696	2.034098	0.109305
H	0.607972	2.808852	0.559986
O	1.986761	-1.283758	-1.442562
H	2.410370	-0.584391	-1.949293

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	0.980597
O1	H2	0.968551
H4	O15	0.980925
H5	O13	0.962106
H6	O17	0.983544
O7	H11	0.982851
O7	H8	0.961960
O9	H12	0.961808
O9	H10	0.985602
O13	H14	0.983290
O15	H16	0.961227
O17	H18	0.961943

Solvation input


CPCM Dielectric	-0.05934697Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-457.71655610	Eh
Nuclear Repulsion	298.19674671	Eh
Electronic Energy	-755.91330281	Eh
One Electron Energy	-1224.46770904	Eh
Two Electron Energy	468.55440623	Eh
Potential Energy	-912.58785199	Eh
Kinetic Energy	454.87129589	Eh
Virial Ratio	2.00625509

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.54400	0.18802	1.73202
y	2.26313	0.09268	2.35581
z	-0.08081	-0.01288	-0.09368
μ [Debye]			7.43601

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.7165561	Eh
Dispersion correction	-0.00608549	Eh
Final Single Point Energy	-457.67518343	Eh
CPCM Dielectric	-0.05934697	Eh
Nuclear Repulsion	298.19674671	Eh

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