/4H2O/4H2O-solo/water CONF1_orca

Title:	/4H2O/4H2O-solo/water CONF1_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/499082
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H8O4
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]

12
/4H2O/4H2O-solo/water CONF1_orca
O	1.902216	0.050022	-0.041873
H	1.264715	0.797803	0.009088
H	2.376347	0.163708	-0.866896
H	0.163381	-2.375831	0.867097
O	-1.902138	-0.050116	-0.041885
H	-1.264528	-0.797886	0.008698
O	-0.050083	1.901991	0.041893
H	-0.164226	2.376914	0.866392
H	-2.376471	-0.163603	-0.866810
H	-0.797825	1.264382	-0.008870
O	0.050051	-1.901961	0.041882
H	0.797899	-1.264478	-0.008954

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	0.983962
O1	H3	0.958325
H4	O11	0.958319
O5	H6	0.984005
O5	H9	0.958317
O7	H10	0.983992
O7	H8	0.958321
O11	H12	0.983995

Solvation input


CPCM Dielectric	-0.03540612Eh
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	-305.13926367	Eh
Nuclear Repulsion	143.85862310	Eh
Electronic Energy	-448.99788677	Eh
One Electron Energy	-706.94606973	Eh
Two Electron Energy	257.94818297	Eh
Potential Energy	-608.43881508	Eh
Kinetic Energy	303.29955141	Eh
Virial Ratio	2.00606566

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00066	0.00014	-0.00052
y	0.00095	-0.00013	0.00082
z	-0.00024	-0.00001	-0.00025
μ [Debye]			0.00255

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-305.13926367	Eh
Dispersion correction	-0.00311117	Eh
Final Single Point Energy	-305.1134659	Eh
CPCM Dielectric	-0.03540612	Eh
Nuclear Repulsion	143.8586231	Eh

JOB |

Atomic coordinates [Å]

12
/4H2O/4H2O-solo/water CONF1_orca
O	1.914518	0.063226	-0.015037
H	1.258143	0.797953	0.011814
H	2.359372	0.149995	-0.863942
H	0.149715	-2.358942	0.864123
O	-1.914458	-0.063268	-0.015083
H	-1.258008	-0.797966	0.011586
O	-0.063291	1.914366	0.014987
H	-0.150405	2.359830	0.863550
H	-2.359440	-0.149946	-0.863928
H	-0.797998	1.257941	-0.011695
O	0.063215	-1.914306	0.015082
H	0.797975	-1.257937	-0.011700

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	0.985583
O1	H3	0.962322
H4	O11	0.962317
O5	H6	0.985606
O5	H9	0.962320
O7	H10	0.985596
O7	H8	0.962334
O11	H12	0.985601

Solvation input


CPCM Dielectric	-0.03667057Eh
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	-305.13987768	Eh
Nuclear Repulsion	143.30718682	Eh
Electronic Energy	-448.44706450	Eh
One Electron Energy	-705.77150586	Eh
Two Electron Energy	257.32444136	Eh
Potential Energy	-608.39510482	Eh
Kinetic Energy	303.25522714	Eh
Virial Ratio	2.00621473

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00051	0.00011	-0.00040
y	0.00075	-0.00011	0.00064
z	-0.00008	-0.00001	-0.00009
μ [Debye]			0.00192

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-305.13987768	Eh
Dispersion correction	-0.00311622	Eh
Final Single Point Energy	-305.11418214	Eh
CPCM Dielectric	-0.03667057	Eh
Nuclear Repulsion	143.30718682	Eh

JOB |

Atomic coordinates [Å]

12
/4H2O/4H2O-solo/water CONF1_orca
O	1.927843	0.084977	0.023813
H	1.254628	0.806901	0.013444
H	2.327984	0.124878	-0.857184
H	0.124694	-2.327700	0.857377
O	-1.927853	-0.084920	0.023726
H	-1.254605	-0.806797	0.013407
O	-0.085008	1.927854	-0.023940
H	-0.125144	2.328266	0.856986
H	-2.328010	-0.124858	-0.857263
H	-0.806906	1.254623	-0.013539
O	0.084894	-1.927736	-0.023678
H	0.806827	-1.254539	-0.013393

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	0.987168
O1	H3	0.968432
H4	O11	0.968408
O5	H6	0.987155
O5	H9	0.968433
O7	H10	0.987160
O7	H8	0.968489
O11	H12	0.987161

Solvation input


CPCM Dielectric	-0.03852831Eh
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	-305.13996657	Eh
Nuclear Repulsion	142.66739127	Eh
Electronic Energy	-447.80735784	Eh
One Electron Energy	-704.39638701	Eh
Two Electron Energy	256.58902917	Eh
Potential Energy	-608.33892550	Eh
Kinetic Energy	303.19895893	Eh
Virial Ratio	2.00640176

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00024	0.00005	-0.00018
y	0.00035	-0.00006	0.00029
z	-0.00000	-0.00001	-0.00002
μ [Debye]			0.00088

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-305.13996657	Eh
Dispersion correction	-0.00312562	Eh
Final Single Point Energy	-305.11438851	Eh
CPCM Dielectric	-0.03852831	Eh
Nuclear Repulsion	142.66739127	Eh

JOB |

Atomic coordinates [Å]

12
/4H2O/4H2O-solo/water CONF1_orca
O	1.924009	0.077433	0.017115
H	1.258854	0.803826	0.021928
H	2.335583	0.134401	-0.851640
H	0.134145	-2.335294	0.851819
O	-1.923994	-0.077409	0.017059
H	-1.258792	-0.803774	0.021768
O	-0.077437	1.923942	-0.017185
H	-0.134717	2.336004	0.851307
H	-2.335657	-0.134326	-0.851658
H	-0.803840	1.258794	-0.021912
O	0.077399	-1.923909	-0.017045
H	0.803791	-1.258739	-0.021801

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	0.984937
O1	H3	0.963002
H4	O11	0.963007
O5	H6	0.984948
O5	H9	0.963003
O7	H10	0.984939
O7	H8	0.962992
O11	H12	0.984946

Solvation input


CPCM Dielectric	-0.03777469Eh
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	-305.14006591	Eh
Nuclear Repulsion	142.95609471	Eh
Electronic Energy	-448.09616062	Eh
One Electron Energy	-704.97998433	Eh
Two Electron Energy	256.88382372	Eh
Potential Energy	-608.39813286	Eh
Kinetic Energy	303.25806696	Eh
Virial Ratio	2.00620593

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00049	0.00004	-0.00045
y	0.00065	-0.00004	0.00061
z	-0.00006	-0.00000	-0.00007
μ [Debye]			0.00192

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-305.14006591	Eh
Dispersion correction	-0.00312437	Eh
Final Single Point Energy	-305.11453284	Eh
CPCM Dielectric	-0.03777469	Eh
Nuclear Repulsion	142.95609471	Eh

JOB |

Atomic coordinates [Å]

12
/4H2O/4H2O-solo/water CONF1_orca
O	1.925615	0.081869	0.021538
H	1.258568	0.806211	0.018197
H	2.332786	0.129356	-0.849321
H	0.129132	-2.332527	0.849515
O	-1.925628	-0.081816	0.021460
H	-1.258553	-0.806135	0.018093
O	-0.081861	1.925603	-0.021618
H	-0.129636	2.333184	0.849033
H	-2.332848	-0.129301	-0.849376
H	-0.806202	1.258553	-0.018214
O	0.081814	-1.925547	-0.021443
H	0.806158	-1.258500	-0.018109

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	0.984700
O1	H3	0.962517
H4	O11	0.962517
O5	H6	0.984702
O5	H9	0.962517
O7	H10	0.984702
O7	H8	0.962516
O11	H12	0.984702

Solvation input


CPCM Dielectric	-0.03796358Eh
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	-305.14004741	Eh
Nuclear Repulsion	142.89533956	Eh
Electronic Energy	-448.03538696	Eh
One Electron Energy	-704.83344992	Eh
Two Electron Energy	256.79806296	Eh
Potential Energy	-608.39474066	Eh
Kinetic Energy	303.25469325	Eh
Virial Ratio	2.00621707

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00039	0.00002	-0.00037
y	0.00052	-0.00003	0.00049
z	-0.00005	0.00000	-0.00005
μ [Debye]			0.00158

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-305.14004741	Eh
Dispersion correction	-0.00312464	Eh
Final Single Point Energy	-305.1145627	Eh
CPCM Dielectric	-0.03796358	Eh
Nuclear Repulsion	142.89533956	Eh

JOB |

Atomic coordinates [Å]

12
/4H2O/4H2O-solo/water CONF1_orca
O	1.926294	0.082559	0.021603
H	1.259725	0.806500	0.020549
H	2.330591	0.128933	-0.850290
H	0.128714	-2.330379	0.850480
O	-1.926323	-0.082491	0.021522
H	-1.259733	-0.806418	0.020428
O	-0.082540	1.926310	-0.021699
H	-0.129168	2.330982	0.850015
H	-2.330674	-0.128859	-0.850345
H	-0.806481	1.259739	-0.020582
O	0.082499	-1.926248	-0.021494
H	0.806441	-1.259678	-0.020432

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	0.984076
O1	H3	0.962187
H4	O11	0.962183
O5	H6	0.984080
O5	H9	0.962186
O7	H10	0.984078
O7	H8	0.962195
O11	H12	0.984078

Solvation input


CPCM Dielectric	-0.03799040Eh
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	-305.14002180	Eh
Nuclear Repulsion	142.87688629	Eh
Electronic Energy	-448.01690809	Eh
One Electron Energy	-704.79299240	Eh
Two Electron Energy	256.77608431	Eh
Potential Energy	-608.40302517	Eh
Kinetic Energy	303.26300337	Eh
Virial Ratio	2.00618941

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00037	0.00001	-0.00036
y	0.00047	-0.00001	0.00045
z	-0.00004	0.00000	-0.00004
μ [Debye]			0.00147

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-305.1400218	Eh
Dispersion correction	-0.00312442	Eh
Final Single Point Energy	-305.11457117	Eh
CPCM Dielectric	-0.0379904	Eh
Nuclear Repulsion	142.87688629	Eh

JOB |

Atomic coordinates [Å]

12
/4H2O/4H2O-solo/water CONF1_orca
O	1.926294	0.082559	0.021603
H	1.259725	0.806500	0.020549
H	2.330591	0.128933	-0.850290
H	0.128714	-2.330379	0.850480
O	-1.926323	-0.082491	0.021522
H	-1.259733	-0.806418	0.020428
O	-0.082540	1.926310	-0.021699
H	-0.129168	2.330982	0.850015
H	-2.330674	-0.128859	-0.850345
H	-0.806481	1.259739	-0.020582
O	0.082499	-1.926248	-0.021494
H	0.806441	-1.259678	-0.020432

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	0.984076
O1	H3	0.962187
H4	O11	0.962183
O5	H6	0.984080
O5	H9	0.962186
O7	H10	0.984078
O7	H8	0.962195
O11	H12	0.984078

Solvation input


CPCM Dielectric	-0.03798918Eh
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	-305.13999504	Eh
Nuclear Repulsion	142.87688629	Eh
Electronic Energy	-448.01688134	Eh
One Electron Energy	-704.79141612	Eh
Two Electron Energy	256.77453478	Eh
Potential Energy	-608.40118569	Eh
Kinetic Energy	303.26119064	Eh
Virial Ratio	2.00619533

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00037	0.00001	-0.00036
y	0.00047	-0.00001	0.00045
z	-0.00004	-0.00000	-0.00004
μ [Debye]			0.00147

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-305.13999504	Eh
Dispersion correction	-0.00312442	Eh
Final Single Point Energy	-305.11454441	Eh
CPCM Dielectric	-0.03798918	Eh
Nuclear Repulsion	142.87688629	Eh

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