/4H2O/4H2O-solo/water CONF2

Title:	/4H2O/4H2O-solo/water CONF2_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/499084
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

12
/4H2O/4H2O-solo/water CONF2_orca
O	1.909740	0.054159	0.000141
H	1.322873	-0.726592	0.095773
H	2.424208	-0.089381	-0.795512
H	-0.084749	-2.464102	-0.772625
O	-1.909829	-0.054255	0.000126
H	-1.323063	0.726496	-0.095753
O	-0.046374	1.912431	-0.000138
H	0.727863	1.308605	-0.032963
H	-2.423464	0.089105	0.796397
H	0.084702	2.464112	0.772405
O	0.046431	-1.912317	-0.000154
H	-0.727860	-1.308511	0.032661

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	0.981392
O1	H3	0.958303
H4	O11	0.958325
O5	H9	0.958343
O5	H6	0.981356
O7	H10	0.958309
O7	H8	0.982408
O11	H12	0.982438

Solvation input


CPCM Dielectric	-0.03677926Eh
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	-305.13708491	Eh
Nuclear Repulsion	143.29880494	Eh
Electronic Energy	-448.43588985	Eh
One Electron Energy	-705.86503686	Eh
Two Electron Energy	257.42914701	Eh
Potential Energy	-608.43311801	Eh
Kinetic Energy	303.29603311	Eh
Virial Ratio	2.00607015

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.00048	-0.00015	0.00033
y	-0.00025	-0.00008	-0.00033
z	0.00036	0.00000	0.00036
μ [Debye]			0.00150

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-305.13708491	Eh
Dispersion correction	-0.00309651	Eh
Final Single Point Energy	-305.11156358	Eh
CPCM Dielectric	-0.03677926	Eh
Nuclear Repulsion	143.29880494	Eh

JOB |

Atomic coordinates [Å]

12
/4H2O/4H2O-solo/water CONF2_orca
O	1.924744	0.028881	0.030002
H	1.313112	-0.745753	0.021857
H	2.425325	-0.044652	-0.790477
H	-0.058469	-2.440589	-0.765265
O	-1.924814	-0.028971	-0.029690
H	-1.313209	0.745657	-0.021887
O	-0.013425	1.932077	-0.052021
H	0.744123	1.302348	-0.027454
H	-2.424628	0.044394	0.791277
H	0.058373	2.440618	0.765031
O	0.013470	-1.931976	0.051734
H	-0.744125	-1.302287	0.027260

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	0.987025
O1	H3	0.963937
H4	O11	0.965065
O5	H9	0.963942
O5	H6	0.987001
O7	H10	0.965061
O7	H8	0.985414
O11	H12	0.985422

Solvation input


CPCM Dielectric	-0.04002158Eh
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	-305.13921589	Eh
Nuclear Repulsion	142.39216396	Eh
Electronic Energy	-447.53137986	Eh
One Electron Energy	-703.99632950	Eh
Two Electron Energy	256.46494964	Eh
Potential Energy	-608.36680942	Eh
Kinetic Energy	303.22759352	Eh
Virial Ratio	2.00630425

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.00046	-0.00012	0.00033
y	-0.00024	-0.00006	-0.00030
z	0.00024	0.00000	0.00025
μ [Debye]			0.00130

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-305.13921589	Eh
Dispersion correction	-0.00308944	Eh
Final Single Point Energy	-305.11392688	Eh
CPCM Dielectric	-0.04002158	Eh
Nuclear Repulsion	142.39216396	Eh

JOB |

Atomic coordinates [Å]

12
/4H2O/4H2O-solo/water CONF2_orca
O	1.926336	0.018122	0.041639
H	1.305895	-0.746259	0.026217
H	2.399507	-0.041943	-0.796799
H	-0.041107	-2.409516	-0.773495
O	-1.926372	-0.018205	-0.041309
H	-1.305956	0.746194	-0.026188
O	-0.006946	1.934010	-0.067807
H	0.748982	1.303731	-0.038330
H	-2.398924	0.041702	0.797469
H	0.041023	2.409582	0.773208
O	0.007002	-1.933956	0.067531
H	-0.748963	-1.303713	0.038226

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	0.984613
O1	H3	0.964612
H4	O11	0.967366
O5	H9	0.964595
O5	H6	0.984607
O7	H10	0.967355
O7	H8	0.984656
O11	H12	0.984656

Solvation input


CPCM Dielectric	-0.04104312Eh
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	-305.13951974	Eh
Nuclear Repulsion	142.41431596	Eh
Electronic Energy	-447.55383570	Eh
One Electron Energy	-703.96766134	Eh
Two Electron Energy	256.41382564	Eh
Potential Energy	-608.35734238	Eh
Kinetic Energy	303.21782264	Eh
Virial Ratio	2.00633768

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.00035	-0.00009	0.00026
y	-0.00014	-0.00003	-0.00017
z	0.00017	0.00001	0.00017
μ [Debye]			0.00091

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-305.13951974	Eh
Dispersion correction	-0.00310382	Eh
Final Single Point Energy	-305.11423751	Eh
CPCM Dielectric	-0.04104312	Eh
Nuclear Repulsion	142.41431596	Eh

JOB |

Atomic coordinates [Å]

12
/4H2O/4H2O-solo/water CONF2_orca
O	1.929138	0.009105	0.048943
H	1.300664	-0.744647	0.039575
H	2.372723	-0.043552	-0.805080
H	-0.026852	-2.384601	-0.776211
O	-1.929165	-0.009147	-0.048617
H	-1.300694	0.744617	-0.039508
O	-0.004794	1.931178	-0.073885
H	0.751365	1.303132	-0.041617
H	-2.372189	0.043328	0.805693
H	0.026800	2.384645	0.775934
O	0.004831	-1.931175	0.073635
H	-0.751348	-1.303136	0.041491

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	0.981432
O1	H3	0.963792
H4	O11	0.963762
O5	H9	0.963779
O5	H6	0.981437
O7	H10	0.963755
O7	H8	0.983493
O11	H12	0.983500

Solvation input


CPCM Dielectric	-0.04156060Eh
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	-305.13970852	Eh
Nuclear Repulsion	142.59723623	Eh
Electronic Energy	-447.73694475	Eh
One Electron Energy	-704.26191741	Eh
Two Electron Energy	256.52497266	Eh
Potential Energy	-608.39039203	Eh
Kinetic Energy	303.25068350	Eh
Virial Ratio	2.00622925

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.00037	-0.00003	0.00034
y	-0.00011	-0.00000	-0.00012
z	0.00010	0.00001	0.00011
μ [Debye]			0.00096

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-305.13970852	Eh
Dispersion correction	-0.0031192	Eh
Final Single Point Energy	-305.11444689	Eh
CPCM Dielectric	-0.0415606	Eh
Nuclear Repulsion	142.59723623	Eh

JOB |

Atomic coordinates [Å]

12
/4H2O/4H2O-solo/water CONF2_orca
O	1.929930	0.004593	0.047717
H	1.297613	-0.746031	0.048997
H	2.361304	-0.047868	-0.810095
H	-0.013420	-2.369414	-0.779692
O	-1.929975	-0.004587	-0.047475
H	-1.297627	0.746023	-0.048948
O	-0.001842	1.932385	-0.079229
H	0.752504	1.302510	-0.041829
H	-2.360674	0.047575	0.810727
H	0.013325	2.369475	0.779424
O	0.001849	-1.932393	0.078994
H	-0.752508	-1.302519	0.041754

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	0.981460
O1	H3	0.961601
H4	O11	0.963619
O5	H9	0.961630
O5	H6	0.981469
O7	H10	0.963620
O7	H8	0.983453
O11	H12	0.983454

Solvation input


CPCM Dielectric	-0.04184801Eh
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	-305.13978601	Eh
Nuclear Repulsion	142.62514599	Eh
Electronic Energy	-447.76493199	Eh
One Electron Energy	-704.28802522	Eh
Two Electron Energy	256.52309322	Eh
Potential Energy	-608.40152309	Eh
Kinetic Energy	303.26173709	Eh
Virial Ratio	2.00619283

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.00049	0.00001	0.00051
y	-0.00020	0.00000	-0.00020
z	0.00027	-0.00001	0.00026
μ [Debye]			0.00153

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-305.13978601	Eh
Dispersion correction	-0.003126	Eh
Final Single Point Energy	-305.11454075	Eh
CPCM Dielectric	-0.04184801	Eh
Nuclear Repulsion	142.62514599	Eh

JOB |

Atomic coordinates [Å]

12
/4H2O/4H2O-solo/water CONF2_orca
O	1.937772	-0.007937	0.054121
H	1.293301	-0.751179	0.073622
H	2.326940	-0.047476	-0.826585
H	0.013391	-2.337785	-0.783224
O	-1.937690	0.007994	-0.053816
H	-1.293238	0.751241	-0.073477
O	0.006697	1.930342	-0.088826
H	0.758158	1.297837	-0.041477
H	-2.326423	0.047311	0.827032
H	-0.013690	2.337672	0.783019
O	-0.006646	-1.930393	0.088498
H	-0.758092	-1.297877	0.041437

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	0.963669
O1	H2	0.983937
H4	O11	0.962429
O5	H9	0.963614
O5	H6	0.983931
O7	H8	0.983361
O7	H10	0.962521
O11	H12	0.983342

Solvation input


CPCM Dielectric	-0.04274408Eh
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	-305.13992375	Eh
Nuclear Repulsion	142.58847868	Eh
Electronic Energy	-447.72840243	Eh
One Electron Energy	-704.15113954	Eh
Two Electron Energy	256.42273711	Eh
Potential Energy	-608.38628568	Eh
Kinetic Energy	303.24636193	Eh
Virial Ratio	2.00624430

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.00007	0.00006	0.00013
y	-0.00022	0.00002	-0.00020
z	0.00033	-0.00003	0.00030
μ [Debye]			0.00097

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-305.13992375	Eh
Dispersion correction	-0.00314178	Eh
Final Single Point Energy	-305.11466121	Eh
CPCM Dielectric	-0.04274408	Eh
Nuclear Repulsion	142.58847868	Eh

JOB |

Atomic coordinates [Å]

12
/4H2O/4H2O-solo/water CONF2_orca
O	1.935906	-0.007980	0.052385
H	1.294732	-0.753655	0.075081
H	2.324984	-0.049071	-0.826022
H	0.017427	-2.333655	-0.783870
O	-1.935990	0.008009	-0.052041
H	-1.294737	0.753617	-0.074918
O	0.007536	1.929413	-0.088885
H	0.758425	1.296683	-0.042867
H	-2.324419	0.048844	0.826690
H	-0.017269	2.333881	0.783349
O	-0.007655	-1.929602	0.088776
H	-0.758457	-1.296734	0.042647

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	0.961597
O1	H2	0.983692
H4	O11	0.961977
O5	H9	0.961620
O5	H6	0.983697
O7	H8	0.983005
O7	H10	0.961770
O11	H12	0.983033

Solvation input


CPCM Dielectric	-0.04264575Eh
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	-305.13995208	Eh
Nuclear Repulsion	142.68905133	Eh
Electronic Energy	-447.82900341	Eh
One Electron Energy	-704.35344020	Eh
Two Electron Energy	256.52443679	Eh
Potential Energy	-608.40677822	Eh
Kinetic Energy	303.26682614	Eh
Virial Ratio	2.00617649

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.00091	0.00011	0.00102
y	0.00019	0.00005	0.00024
z	-0.00032	0.00004	-0.00028
μ [Debye]			0.00275

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-305.13995208	Eh
Dispersion correction	-0.00314424	Eh
Final Single Point Energy	-305.11467748	Eh
CPCM Dielectric	-0.04264575	Eh
Nuclear Repulsion	142.68905133	Eh

JOB |

Atomic coordinates [Å]

12
/4H2O/4H2O-solo/water CONF2_orca
O	1.935906	-0.007980	0.052385
H	1.294732	-0.753655	0.075081
H	2.324984	-0.049071	-0.826022
H	0.017427	-2.333655	-0.783870
O	-1.935990	0.008009	-0.052041
H	-1.294737	0.753617	-0.074918
O	0.007536	1.929413	-0.088885
H	0.758425	1.296683	-0.042867
H	-2.324419	0.048844	0.826690
H	-0.017269	2.333881	0.783349
O	-0.007655	-1.929602	0.088776
H	-0.758457	-1.296734	0.042647

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	0.961597
O1	H2	0.983692
H4	O11	0.961977
O5	H9	0.961620
O5	H6	0.983697
O7	H8	0.983005
O7	H10	0.961770
O11	H12	0.983033

Solvation input


CPCM Dielectric	-0.04264596Eh
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	-305.13988684	Eh
Nuclear Repulsion	142.68905133	Eh
Electronic Energy	-447.82893817	Eh
One Electron Energy	-704.34980964	Eh
Two Electron Energy	256.52087147	Eh
Potential Energy	-608.40241717	Eh
Kinetic Energy	303.26253034	Eh
Virial Ratio	2.00619053

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.00091	0.00011	0.00102
y	0.00019	0.00007	0.00026
z	-0.00032	0.00005	-0.00027
μ [Debye]			0.00276

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-305.13988684	Eh
Dispersion correction	-0.00314424	Eh
Final Single Point Energy	-305.11461223	Eh
CPCM Dielectric	-0.04264596	Eh
Nuclear Repulsion	142.68905133	Eh

Report data

This HTML file

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances