/3H2O/3Agua-solo/water CONF4_orca

Title:	/3H2O/3Agua-solo/water CONF4_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495985
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H6O3
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]

9
/3H2O/3Agua-solo/water CONF4_orca
O	-2.405262	0.199390	0.017223
H	-2.802842	-0.267277	0.760941
H	-2.817344	-0.204020	-0.754995
O	0.141197	-1.117142	-0.056071
H	0.821016	-0.426684	-0.030286
H	-0.698824	-0.631994	-0.033611
O	2.284082	0.845741	0.032300
H	2.768289	0.486236	0.783238
H	2.783928	0.540672	-0.732715

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	0.963780
O1	H2	0.963828
O4	H5	0.969304
O4	H6	0.970314
O7	H9	0.963411
O7	H8	0.963124

Solvation input


CPCM Dielectric	-0.04688727Eh
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	-228.83877981	Eh
Nuclear Repulsion	75.33917436	Eh
Electronic Energy	-304.17795417	Eh
One Electron Energy	-465.36158448	Eh
Two Electron Energy	161.18363031	Eh
Potential Energy	-456.30185266	Eh
Kinetic Energy	227.46307285	Eh
Virial Ratio	2.00604805

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.01181	-0.04201	-0.03020
y	-0.29885	0.22102	-0.07784
z	0.00472	0.01206	0.01678
μ [Debye]			0.21646

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-228.83877981	Eh
Dispersion correction	-0.00154261	Eh
Final Single Point Energy	-228.82690288	Eh
CPCM Dielectric	-0.04688727	Eh
Nuclear Repulsion	75.33917436	Eh

JOB |

Atomic coordinates [Å]

9
/3H2O/3Agua-solo/water CONF4_orca
O	-2.401918	0.195635	0.015628
H	-2.804554	-0.262450	0.760287
H	-2.821801	-0.202002	-0.753722
O	0.143030	-1.117637	-0.061346
H	0.822666	-0.427724	-0.026386
H	-0.697975	-0.634667	-0.030160
O	2.279805	0.840140	0.031221
H	2.768198	0.488644	0.782186
H	2.786787	0.544980	-0.731662

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	0.962453
O1	H2	0.962536
O4	H5	0.969075
O4	H6	0.970321
O7	H9	0.962362
O7	H8	0.962302

Solvation input


CPCM Dielectric	-0.04690481Eh
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	-228.83879754	Eh
Nuclear Repulsion	75.42470189	Eh
Electronic Energy	-304.26349943	Eh
One Electron Energy	-465.53861989	Eh
Two Electron Energy	161.27512045	Eh
Potential Energy	-456.31276848	Eh
Kinetic Energy	227.47397093	Eh
Virial Ratio	2.00599992

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.00956	-0.04124	-0.03168
y	-0.27426	0.22319	-0.05106
z	0.02459	0.01271	0.03730
μ [Debye]			0.17978

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-228.83879754	Eh
Dispersion correction	-0.00154275	Eh
Final Single Point Energy	-228.82688	Eh
CPCM Dielectric	-0.04690481	Eh
Nuclear Repulsion	75.42470189	Eh

JOB |

Atomic coordinates [Å]

9
/3H2O/3Agua-solo/water CONF4_orca
O	-2.400483	0.194221	0.016369
H	-2.803757	-0.261628	0.760496
H	-2.823578	-0.199307	-0.751930
O	0.145436	-1.117559	-0.044834
H	0.826127	-0.427707	-0.036633
H	-0.696576	-0.635016	-0.041443
O	2.275872	0.837144	0.032157
H	2.765536	0.486455	0.781714
H	2.785707	0.548346	-0.730164

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	0.961331
O1	H2	0.961329
O4	H5	0.969177
O4	H6	0.970486
O7	H9	0.961493
O7	H8	0.961556

Solvation input


CPCM Dielectric	-0.04692882Eh
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	-228.83882372	Eh
Nuclear Repulsion	75.49376864	Eh
Electronic Energy	-304.33259237	Eh
One Electron Energy	-465.67349280	Eh
Two Electron Energy	161.34090043	Eh
Potential Energy	-456.31663430	Eh
Kinetic Energy	227.47781058	Eh
Virial Ratio	2.00598306

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.00983	-0.03962	-0.02979
y	-0.26342	0.22439	-0.03903
z	-0.02110	0.01054	-0.01055
μ [Debye]			0.12764

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-228.83882372	Eh
Dispersion correction	-0.00154358	Eh
Final Single Point Energy	-228.8268748	Eh
CPCM Dielectric	-0.04692882	Eh
Nuclear Repulsion	75.49376864	Eh

JOB |

Atomic coordinates [Å]

9
/3H2O/3Agua-solo/water CONF4_orca
O	-2.400578	0.194942	0.015647
H	-2.803218	-0.261271	0.760651
H	-2.823229	-0.199952	-0.752885
O	0.145274	-1.117618	-0.051029
H	0.826408	-0.428382	-0.032530
H	-0.696301	-0.634970	-0.036502
O	2.275617	0.837581	0.031573
H	2.764748	0.486596	0.781848
H	2.785551	0.548014	-0.730956

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	0.961882
O1	H2	0.961915
O4	H5	0.969191
O4	H6	0.970262
O7	H9	0.961942
O7	H8	0.961952

Solvation input


CPCM Dielectric	-0.04694637Eh
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	-228.83877724	Eh
Nuclear Repulsion	75.48203770	Eh
Electronic Energy	-304.32081493	Eh
One Electron Energy	-465.65253752	Eh
Two Electron Energy	161.33172258	Eh
Potential Energy	-456.31361047	Eh
Kinetic Energy	227.47483323	Eh
Virial Ratio	2.00599602

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.01110	-0.03941	-0.02832
y	-0.26617	0.22421	-0.04196
z	-0.00229	0.01227	0.00998
μ [Debye]			0.13114

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-228.83877724	Eh
Dispersion correction	-0.00154361	Eh
Final Single Point Energy	-228.82682573	Eh
CPCM Dielectric	-0.04694637	Eh
Nuclear Repulsion	75.4820377	Eh

JOB |

Atomic coordinates [Å]

9
/3H2O/3Agua-solo/water CONF4_orca
O	-2.394885	0.191885	0.013433
H	-2.802606	-0.256942	0.761275
H	-2.830261	-0.193966	-0.753761
O	0.147315	-1.121408	-0.045882
H	0.828610	-0.431764	-0.032727
H	-0.694489	-0.639272	-0.036656
O	2.268423	0.830984	0.030344
H	2.762672	0.487478	0.781576
H	2.789539	0.557975	-0.732060

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	0.962819
O1	H2	0.962782
O4	H5	0.969507
O4	H6	0.970141
O7	H9	0.962993
O7	H8	0.962615

Solvation input


CPCM Dielectric	-0.04704807Eh
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	-228.83892191	Eh
Nuclear Repulsion	75.54306044	Eh
Electronic Energy	-304.38198235	Eh
One Electron Energy	-465.79374751	Eh
Two Electron Energy	161.41176515	Eh
Potential Energy	-456.30751929	Eh
Kinetic Energy	227.46859738	Eh
Virial Ratio	2.00602424

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.00979	-0.03810	-0.02831
y	-0.23257	0.22859	-0.00398
z	-0.00678	0.01071	0.00393
μ [Debye]			0.07336

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-228.83892191	Eh
Dispersion correction	-0.00154366	Eh
Final Single Point Energy	-228.82689252	Eh
CPCM Dielectric	-0.04704807	Eh
Nuclear Repulsion	75.54306044	Eh

JOB |

Atomic coordinates [Å]

9
/3H2O/3Agua-solo/water CONF4_orca
O	-2.396933	0.194300	0.014452
H	-2.801619	-0.258867	0.760494
H	-2.825858	-0.195344	-0.753487
O	0.147371	-1.120593	-0.047771
H	0.828520	-0.430873	-0.031493
H	-0.694574	-0.638425	-0.036423
O	2.270324	0.834471	0.030490
H	2.761361	0.486428	0.781139
H	2.785719	0.553871	-0.731813

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	0.962044
O1	H2	0.962138
O4	H5	0.969506
O4	H6	0.970302
O7	H9	0.962016
O7	H8	0.962146

Solvation input


CPCM Dielectric	-0.04698911Eh
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	-228.83888411	Eh
Nuclear Repulsion	75.52542867	Eh
Electronic Energy	-304.36431277	Eh
One Electron Energy	-465.74781744	Eh
Two Electron Energy	161.38350467	Eh
Potential Energy	-456.31366151	Eh
Kinetic Energy	227.47477740	Eh
Virial Ratio	2.00599674

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.01001	-0.03803	-0.02802
y	-0.24935	0.22653	-0.02282
z	-0.00493	0.01096	0.00602
μ [Debye]			0.09312

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-228.83888411	Eh
Dispersion correction	-0.00154405	Eh
Final Single Point Energy	-228.82689325	Eh
CPCM Dielectric	-0.04698911	Eh
Nuclear Repulsion	75.52542867	Eh

JOB |

Atomic coordinates [Å]

9
/3H2O/3Agua-solo/water CONF4_orca
O	-2.396933	0.194300	0.014452
H	-2.801619	-0.258867	0.760494
H	-2.825858	-0.195344	-0.753487
O	0.147371	-1.120593	-0.047771
H	0.828520	-0.430873	-0.031493
H	-0.694574	-0.638425	-0.036423
O	2.270324	0.834471	0.030490
H	2.761361	0.486428	0.781139
H	2.785719	0.553871	-0.731813

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	0.962044
O1	H2	0.962138
O4	H5	0.969506
O4	H6	0.970302
O7	H9	0.962016
O7	H8	0.962146

Solvation input


CPCM Dielectric	-0.04698939Eh
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	-228.83886824	Eh
Nuclear Repulsion	75.52542867	Eh
Electronic Energy	-304.36429690	Eh
One Electron Energy	-465.74688592	Eh
Two Electron Energy	161.38258902	Eh
Potential Energy	-456.31262495	Eh
Kinetic Energy	227.47375672	Eh
Virial Ratio	2.00600118

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.01001	-0.03801	-0.02800
y	-0.24935	0.22649	-0.02285
z	-0.00493	0.01088	0.00595
μ [Debye]			0.09311

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-228.83886824	Eh
Dispersion correction	-0.00154405	Eh
Final Single Point Energy	-228.82687738	Eh
CPCM Dielectric	-0.04698939	Eh
Nuclear Repulsion	75.52542867	Eh

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