/5H2O/5H2O-solo/water CONF29_orca

Title:	/5H2O/5H2O-solo/water CONF29_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495439
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H10O5
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]

15
/5H2O/5H2O-solo/water CONF29_orca
O	0.497341	-0.023273	2.110665
H	-0.355863	0.419245	2.133206
H	0.327305	-0.831712	1.578703
H	-1.303597	0.070552	-1.208389
O	-0.018262	-2.105206	0.423277
H	0.751704	-2.039944	-0.153781
O	-0.231864	1.286107	-1.750776
H	-0.696901	2.117741	-1.616676
H	-0.728988	-1.624389	-0.066629
H	0.503731	1.304544	-1.092193
O	-1.882572	-0.644652	-0.854606
H	-2.191840	-1.119147	-1.627772
O	1.744503	1.314938	0.089737
H	1.322953	0.859062	0.853527
H	1.816944	2.234012	0.360650

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	0.982583
O1	H2	0.961399
H4	O11	0.985845
O5	H6	0.964418
O5	H9	0.988091
O7	H8	0.962215
O7	H10	0.987508
O11	H12	0.958425
O13	H14	0.984328
O13	H15	0.960905

Solvation input


CPCM Dielectric	-0.05230752Eh
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	-381.42637461	Eh
Nuclear Repulsion	211.27081067	Eh
Electronic Energy	-592.69718528	Eh
One Electron Energy	-946.12383869	Eh
Two Electron Energy	353.42665341	Eh
Potential Energy	-760.51161549	Eh
Kinetic Energy	379.08524089	Eh
Virial Ratio	2.00617574

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.64329	-0.00138	-0.64467
y	1.44343	0.05787	1.50129
z	-0.72910	-0.01153	-0.74063
μ [Debye]			4.55969

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42637461	Eh
Dispersion correction	-0.00434518	Eh
Final Single Point Energy	-381.3945815	Eh
CPCM Dielectric	-0.05230752	Eh
Nuclear Repulsion	211.27081067	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF29_orca
O	0.498828	-0.025977	2.106211
H	-0.350985	0.424804	2.138393
H	0.316318	-0.834579	1.576389
H	-1.304890	0.076318	-1.199018
O	-0.018772	-2.107627	0.424053
H	0.751310	-2.043638	-0.150110
O	-0.232769	1.288036	-1.754081
H	-0.698735	2.118432	-1.616786
H	-0.726594	-1.625666	-0.067150
H	0.502492	1.305543	-1.096190
O	-1.883401	-0.643673	-0.852051
H	-2.180739	-1.120689	-1.632188
O	1.743064	1.315026	0.087751
H	1.324297	0.857337	0.851751
H	1.815175	2.234233	0.361966

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	0.983798
O1	H2	0.962508
H4	O11	0.986635
O5	H6	0.962696
O5	H9	0.987208
O7	H8	0.962046
O7	H10	0.986781
O11	H12	0.961545
O13	H14	0.984145
O13	H15	0.961944

Solvation input


CPCM Dielectric	-0.05241858Eh
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	-381.42652066	Eh
Nuclear Repulsion	211.25315081	Eh
Electronic Energy	-592.67967147	Eh
One Electron Energy	-946.09301302	Eh
Two Electron Energy	353.41334155	Eh
Potential Energy	-760.50635453	Eh
Kinetic Energy	379.07983387	Eh
Virial Ratio	2.00619048

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.63780	-0.00140	-0.63919
y	1.44874	0.05469	1.50344
z	-0.71309	-0.01231	-0.72540
μ [Debye]			4.54342

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42652066	Eh
Dispersion correction	-0.00434512	Eh
Final Single Point Energy	-381.39470957	Eh
CPCM Dielectric	-0.05241858	Eh
Nuclear Repulsion	211.25315081	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF29_orca
O	0.502742	-0.027889	2.106927
H	-0.346755	0.423586	2.145837
H	0.320789	-0.834549	1.571828
H	-1.298556	0.073438	-1.204727
O	-0.022566	-2.107484	0.428879
H	0.746509	-2.048271	-0.145938
O	-0.233622	1.293405	-1.757497
H	-0.702356	2.121629	-1.616901
H	-0.729682	-1.626848	-0.063324
H	0.500238	1.310512	-1.098919
O	-1.883602	-0.639793	-0.854180
H	-2.174460	-1.123588	-1.634256
O	1.741761	1.313779	0.087433
H	1.320772	0.856811	0.850763
H	1.813380	2.233141	0.363023

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	0.984956
O1	H2	0.962803
H4	O11	0.986844
O5	H6	0.961976
O5	H9	0.986553
O7	H8	0.961995
O7	H10	0.986189
O11	H12	0.962899
O13	H14	0.984238
O13	H15	0.962448

Solvation input


CPCM Dielectric	-0.05254013Eh
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	-381.42654576	Eh
Nuclear Repulsion	211.18428589	Eh
Electronic Energy	-592.61083166	Eh
One Electron Energy	-945.95357130	Eh
Two Electron Energy	353.34273965	Eh
Potential Energy	-760.50395508	Eh
Kinetic Energy	379.07740932	Eh
Virial Ratio	2.00619698

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.63222	-0.00201	-0.63423
y	1.43318	0.04979	1.48297
z	-0.71228	-0.01295	-0.72523
μ [Debye]			4.49504

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42654576	Eh
Dispersion correction	-0.00434214	Eh
Final Single Point Energy	-381.39472523	Eh
CPCM Dielectric	-0.05254013	Eh
Nuclear Repulsion	211.18428589	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/water CONF29_orca
O	0.502742	-0.027889	2.106927
H	-0.346755	0.423586	2.145837
H	0.320789	-0.834549	1.571828
H	-1.298556	0.073438	-1.204727
O	-0.022566	-2.107484	0.428879
H	0.746509	-2.048271	-0.145938
O	-0.233622	1.293405	-1.757497
H	-0.702356	2.121629	-1.616901
H	-0.729682	-1.626848	-0.063324
H	0.500238	1.310512	-1.098919
O	-1.883602	-0.639793	-0.854180
H	-2.174460	-1.123588	-1.634256
O	1.741761	1.313779	0.087433
H	1.320772	0.856811	0.850763
H	1.813380	2.233141	0.363023

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	0.984956
O1	H2	0.962803
H4	O11	0.986844
O5	H6	0.961976
O5	H9	0.986553
O7	H8	0.961995
O7	H10	0.986189
O11	H12	0.962899
O13	H14	0.984238
O13	H15	0.962448

Solvation input


CPCM Dielectric	-0.05253950Eh
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	-381.42656131	Eh
Nuclear Repulsion	211.18428589	Eh
Electronic Energy	-592.61084720	Eh
One Electron Energy	-945.95441358	Eh
Two Electron Energy	353.34356638	Eh
Potential Energy	-760.50505252	Eh
Kinetic Energy	379.07849121	Eh
Virial Ratio	2.00619415

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.63222	-0.00201	-0.63423
y	1.43318	0.04967	1.48285
z	-0.71228	-0.01304	-0.72532
μ [Debye]			4.49487

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.42656131	Eh
Dispersion correction	-0.00434214	Eh
Final Single Point Energy	-381.39474077	Eh
CPCM Dielectric	-0.0525395	Eh
Nuclear Repulsion	211.18428589	Eh

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