/7H2O/7H2O-solo/water CONF59

Title:	/7H2O/7H2O-solo/water CONF59_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496125
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H14O7
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]

21
/7H2O/7H2O-solo/water CONF59_orca
O	-1.131016	-1.770671	-1.438002
H	-1.960626	-1.384168	-1.126826
H	-0.550877	-1.848335	-0.631916
H	2.945253	0.391404	-0.742163
O	-0.322020	-0.421608	2.669826
H	0.012644	0.431526	2.311314
O	0.241829	0.353111	-2.467044
H	-0.278579	-0.430102	-2.175198
H	-1.279652	-0.372656	2.551620
H	0.636488	0.099936	-3.306319
O	2.025905	0.380590	-0.428647
H	1.459168	0.397442	-1.234578
O	-1.839878	1.435230	-0.071924
H	-1.465488	1.374720	-0.964996
H	-1.841077	0.516534	0.240311
O	0.647704	-1.939699	0.590571
H	0.257279	-1.463713	1.354460
H	1.259067	-1.278154	0.223759
O	0.547080	1.888076	1.412035
H	1.180857	1.460631	0.808153
H	-0.279996	1.899473	0.897914

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	0.966679
O1	H3	0.996176
H4	O11	0.971396
O5	H6	0.984057
O5	H9	0.966141
O7	H10	0.961372
O7	H8	0.984592
O11	H12	0.985393
O13	H15	0.970306
O13	H14	0.970261
O16	H18	0.972603
O16	H17	0.981081
O19	H20	0.974195
O19	H21	0.973912

Solvation input


CPCM Dielectric	-0.07786164Eh
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	-534.00510016	Eh
Nuclear Repulsion	392.09792975	Eh
Electronic Energy	-926.10302991	Eh
One Electron Energy	-1516.15961797	Eh
Two Electron Energy	590.05658806	Eh
Potential Energy	-1064.59062242	Eh
Kinetic Energy	530.58552227	Eh
Virial Ratio	2.00644491

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.20372	-0.08237	-0.28609
y	-0.04621	0.10876	0.06255
z	-1.93781	-0.18775	-2.12556
μ [Debye]			5.45378

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00510016	Eh
Dispersion correction	-0.00773708	Eh
Final Single Point Energy	-533.95691464	Eh
CPCM Dielectric	-0.07786164	Eh
Nuclear Repulsion	392.09792975	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF59_orca
O	-1.126027	-1.769310	-1.446011
H	-1.943956	-1.388893	-1.109896
H	-0.543098	-1.880505	-0.653248
H	2.934089	0.397602	-0.747537
O	-0.323985	-0.416774	2.678318
H	0.011070	0.429568	2.309076
O	0.242292	0.354918	-2.465563
H	-0.277488	-0.428096	-2.173059
H	-1.276751	-0.371870	2.547032
H	0.633199	0.100742	-3.306961
O	2.025358	0.361616	-0.429704
H	1.453209	0.412160	-1.230729
O	-1.838422	1.443592	-0.074748
H	-1.466770	1.373801	-0.961397
H	-1.841751	0.532939	0.242197
O	0.637076	-1.928414	0.587593
H	0.251868	-1.462523	1.361053
H	1.262585	-1.273789	0.232222
O	0.548862	1.881622	1.411008
H	1.180265	1.449674	0.806973
H	-0.277550	1.901516	0.895734

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	0.962652
O1	H3	0.990275
H4	O11	0.963382
O5	H6	0.982291
O5	H9	0.962816
O7	H10	0.961959
O7	H8	0.984297
O11	H12	0.985672
O13	H15	0.964238
O13	H14	0.963920
O16	H18	0.972668
O16	H17	0.981672
O19	H20	0.974734
O19	H21	0.974094

Solvation input


CPCM Dielectric	-0.07696858Eh
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	-534.00553171	Eh
Nuclear Repulsion	392.49113062	Eh
Electronic Energy	-926.49666233	Eh
One Electron Energy	-1516.92283274	Eh
Two Electron Energy	590.42617041	Eh
Potential Energy	-1064.66137365	Eh
Kinetic Energy	530.65584194	Eh
Virial Ratio	2.00631236

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.19260	-0.08163	-0.27423
y	-0.05175	0.11221	0.06045
z	-1.92302	-0.19333	-2.11635
μ [Debye]			5.42648

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00553171	Eh
Dispersion correction	-0.00774176	Eh
Final Single Point Energy	-533.95732069	Eh
CPCM Dielectric	-0.07696858	Eh
Nuclear Repulsion	392.49113062	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF59_orca
O	-1.117279	-1.778858	-1.449457
H	-1.930661	-1.397602	-1.107643
H	-0.528833	-1.870328	-0.663149
H	2.927911	0.406110	-0.750068
O	-0.325861	-0.414115	2.685062
H	0.010077	0.429364	2.311551
O	0.236821	0.358902	-2.461622
H	-0.279040	-0.427745	-2.170491
H	-1.276284	-0.371994	2.543362
H	0.626565	0.107640	-3.304752
O	2.023128	0.351111	-0.430923
H	1.449039	0.391518	-1.230125
O	-1.837998	1.452313	-0.076718
H	-1.467625	1.377213	-0.961165
H	-1.844659	0.545050	0.243743
O	0.638593	-1.926155	0.591744
H	0.244806	-1.461692	1.361436
H	1.259869	-1.269566	0.232656
O	0.550666	1.875466	1.409785
H	1.179852	1.440408	0.805548
H	-0.275000	1.902544	0.893583

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	0.961136
O1	H3	0.986365
H4	O11	0.960995
O5	H6	0.981744
O5	H9	0.961851
O7	H10	0.962238
O7	H8	0.984725
O11	H12	0.984853
O13	H15	0.962219
O13	H14	0.961802
O16	H18	0.972644
O16	H17	0.981438
O19	H20	0.974809
O19	H21	0.974126

Solvation input


CPCM Dielectric	-0.07774822Eh
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	-534.00564881	Eh
Nuclear Repulsion	392.61754776	Eh
Electronic Energy	-926.62319657	Eh
One Electron Energy	-1517.11294857	Eh
Two Electron Energy	590.48975200	Eh
Potential Energy	-1064.67929343	Eh
Kinetic Energy	530.67364462	Eh
Virial Ratio	2.00627882

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.19987	-0.07997	-0.27984
y	-0.03031	0.11584	0.08553
z	-1.94045	-0.20127	-2.14172
μ [Debye]			5.49439

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00564881	Eh
Dispersion correction	-0.00774992	Eh
Final Single Point Energy	-533.95739457	Eh
CPCM Dielectric	-0.07774822	Eh
Nuclear Repulsion	392.61754776	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF59_orca
O	-1.113172	-1.780258	-1.451792
H	-1.922381	-1.397374	-1.100433
H	-0.522003	-1.880913	-0.668292
H	2.924572	0.411592	-0.752800
O	-0.329936	-0.412216	2.688292
H	0.008379	0.430179	2.313999
O	0.233360	0.361662	-2.460079
H	-0.280590	-0.427295	-2.171396
H	-1.279610	-0.370437	2.539882
H	0.623209	0.113068	-3.303938
O	2.020582	0.339718	-0.431832
H	1.443922	0.391984	-1.229123
O	-1.837218	1.458431	-0.078359
H	-1.467129	1.381154	-0.963232
H	-1.849263	0.551035	0.243031
O	0.641986	-1.925153	0.595223
H	0.245263	-1.461227	1.363189
H	1.263173	-1.268466	0.235724
O	0.553609	1.870758	1.407996
H	1.179890	1.431893	0.803437
H	-0.272546	1.901455	0.892862

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	0.961703
O1	H3	0.986653
H4	O11	0.961969
O5	H6	0.981928
O5	H9	0.962108
O7	H10	0.962226
O7	H8	0.984853
O11	H12	0.985364
O13	H15	0.962707
O13	H14	0.962257
O16	H18	0.972806
O16	H17	0.981014
O19	H20	0.974845
O19	H21	0.974083

Solvation input


CPCM Dielectric	-0.07775657Eh
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	-534.00576628	Eh
Nuclear Repulsion	392.64598059	Eh
Electronic Energy	-926.65174687	Eh
One Electron Energy	-1517.17767947	Eh
Two Electron Energy	590.52593260	Eh
Potential Energy	-1064.67536302	Eh
Kinetic Energy	530.66959674	Eh
Virial Ratio	2.00628672

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.20271	-0.07913	-0.28184
y	-0.01601	0.11773	0.10172
z	-1.94438	-0.20776	-2.15214
μ [Debye]			5.52308

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00576628	Eh
Dispersion correction	-0.00775051	Eh
Final Single Point Energy	-533.95743383	Eh
CPCM Dielectric	-0.07775657	Eh
Nuclear Repulsion	392.64598059	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF59_orca
O	-1.106459	-1.782642	-1.451142
H	-1.914975	-1.397894	-1.098945
H	-0.516569	-1.883080	-0.665486
H	2.920542	0.406717	-0.753969
O	-0.337922	-0.411572	2.689302
H	0.004142	0.429826	2.315043
O	0.227503	0.365972	-2.458187
H	-0.284502	-0.425527	-2.172400
H	-1.287238	-0.367958	2.536793
H	0.616618	0.121392	-3.303497
O	2.016206	0.335758	-0.434413
H	1.438941	0.386210	-1.231498
O	-1.838453	1.465759	-0.080583
H	-1.466074	1.389669	-0.965860
H	-1.853329	0.556927	0.239905
O	0.651362	-1.924953	0.598392
H	0.255011	-1.465359	1.368488
H	1.272226	-1.265709	0.241512
O	0.555996	1.864852	1.406159
H	1.180988	1.423790	0.801741
H	-0.269904	1.897421	0.891006

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	0.962170
O1	H3	0.987580
H4	O11	0.961756
O5	H6	0.982358
O5	H9	0.962477
O7	H10	0.962174
O7	H8	0.985035
O11	H12	0.985457
O13	H15	0.963799
O13	H14	0.963416
O16	H18	0.973364
O16	H17	0.980494
O19	H20	0.974921
O19	H21	0.973937

Solvation input


CPCM Dielectric	-0.07769233Eh
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	-534.00585033	Eh
Nuclear Repulsion	392.66152490	Eh
Electronic Energy	-926.66737522	Eh
One Electron Energy	-1517.21755030	Eh
Two Electron Energy	590.55017508	Eh
Potential Energy	-1064.66732109	Eh
Kinetic Energy	530.66147076	Eh
Virial Ratio	2.00630228

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.20026	-0.07719	-0.27744
y	-0.01658	0.11785	0.10127
z	-1.94458	-0.21698	-2.16156
μ [Debye]			5.54531

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00585033	Eh
Dispersion correction	-0.00774987	Eh
Final Single Point Energy	-533.95745184	Eh
CPCM Dielectric	-0.07769233	Eh
Nuclear Repulsion	392.6615249	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF59_orca
O	-1.106459	-1.782642	-1.451142
H	-1.914975	-1.397894	-1.098945
H	-0.516569	-1.883080	-0.665486
H	2.920542	0.406717	-0.753969
O	-0.337922	-0.411572	2.689302
H	0.004142	0.429826	2.315043
O	0.227503	0.365972	-2.458187
H	-0.284502	-0.425527	-2.172400
H	-1.287238	-0.367958	2.536793
H	0.616618	0.121392	-3.303497
O	2.016206	0.335758	-0.434413
H	1.438941	0.386210	-1.231498
O	-1.838453	1.465759	-0.080583
H	-1.466074	1.389669	-0.965860
H	-1.853329	0.556927	0.239905
O	0.651362	-1.924953	0.598392
H	0.255011	-1.465359	1.368488
H	1.272226	-1.265709	0.241512
O	0.555996	1.864852	1.406159
H	1.180988	1.423790	0.801741
H	-0.269904	1.897421	0.891006

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	0.962170
O1	H3	0.987580
H4	O11	0.961756
O5	H6	0.982358
O5	H9	0.962477
O7	H10	0.962174
O7	H8	0.985035
O11	H12	0.985457
O13	H15	0.963799
O13	H14	0.963416
O16	H18	0.973364
O16	H17	0.980494
O19	H20	0.974921
O19	H21	0.973937

Solvation input


CPCM Dielectric	-0.07769239Eh
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	-534.00587291	Eh
Nuclear Repulsion	392.66152490	Eh
Electronic Energy	-926.66739781	Eh
One Electron Energy	-1517.21893449	Eh
Two Electron Energy	590.55153669	Eh
Potential Energy	-1064.66886778	Eh
Kinetic Energy	530.66299487	Eh
Virial Ratio	2.00629944

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.20026	-0.07700	-0.27725
y	-0.01658	0.11785	0.10127
z	-1.94458	-0.21726	-2.16184
μ [Debye]			5.54595

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00587291	Eh
Dispersion correction	-0.00774987	Eh
Final Single Point Energy	-533.95747442	Eh
CPCM Dielectric	-0.07769239	Eh
Nuclear Repulsion	392.6615249	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