/7H2O/7H2O-solo/water CONF92

Title:	/7H2O/7H2O-solo/water CONF92_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496205
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 )

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF92_orca
O	-0.510167	-1.147642	-1.432944
H	-1.118955	-0.389069	-1.346223
H	0.367947	-0.750109	-1.293119
H	0.686579	-0.279255	2.034171
O	-0.313408	-2.816326	0.719762
H	0.216034	-3.543749	0.374579
O	-0.913844	0.694205	2.005452
H	-1.509109	-0.014028	2.276525
H	-0.472544	-2.237407	-0.059991
H	-0.997206	0.702696	1.045329
O	1.392316	-0.914740	1.812353
H	0.882068	-1.686546	1.489677
O	1.858791	0.165844	-0.611766
H	1.790324	-0.215811	0.297443
H	2.754993	-0.011699	-0.915544
O	-1.942529	1.274804	-1.367374
H	-1.111978	1.781808	-1.230881
H	-2.469776	1.448277	-0.581255
O	0.491759	2.523822	-1.043117
H	0.714048	2.781061	-1.943541
H	1.044289	1.734266	-0.873422

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	0.976512
O1	H3	0.973996
H4	O11	0.975248
O5	H6	0.963641
O5	H9	0.984117
O7	H10	0.963773
O7	H8	0.964062
O11	H12	0.979876
O13	H15	0.962798
O13	H14	0.988438
O16	H18	0.962323
O16	H17	0.982598
O19	H21	0.978511
O19	H20	0.962470

Solvation input


CPCM Dielectric	-0.06929838Eh
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	-534.00332209	Eh
Nuclear Repulsion	387.40205512	Eh
Electronic Energy	-921.40537721	Eh
One Electron Energy	-1507.21269307	Eh
Two Electron Energy	585.80731586	Eh
Potential Energy	-1064.65802159	Eh
Kinetic Energy	530.65469950	Eh
Virial Ratio	2.00631036

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.54177	0.01784	0.55961
y	-0.19935	0.21612	0.01677
z	-0.74162	0.05509	-0.68653
μ [Debye]			2.25171

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00332209	Eh
Dispersion correction	-0.00748395	Eh
Final Single Point Energy	-533.95581778	Eh
CPCM Dielectric	-0.06929838	Eh
Nuclear Repulsion	387.40205512	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF92_orca
O	-0.510922	-1.147863	-1.435113
H	-1.118447	-0.388078	-1.351329
H	0.367656	-0.751635	-1.295990
H	0.686514	-0.277591	2.036096
O	-0.314353	-2.812708	0.719751
H	0.213689	-3.539382	0.375099
O	-0.914137	0.694553	2.005629
H	-1.508949	-0.012045	2.278108
H	-0.472951	-2.234509	-0.060043
H	-0.994435	0.700014	1.045720
O	1.392771	-0.912129	1.813192
H	0.882720	-1.682974	1.487681
O	1.856383	0.165072	-0.612860
H	1.788581	-0.218203	0.295878
H	2.751894	-0.011638	-0.916668
O	-1.941683	1.273007	-1.368578
H	-1.111612	1.780454	-1.234576
H	-2.462136	1.438400	-0.576622
O	0.491058	2.523569	-1.040355
H	0.716990	2.781448	-1.939446
H	1.041011	1.732649	-0.869453

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	0.976412
O1	H3	0.973782
H4	O11	0.975256
O5	H6	0.962117
O5	H9	0.983639
O7	H10	0.963277
O7	H8	0.962978
O11	H12	0.979955
O13	H15	0.962011
O13	H14	0.988586
O16	H18	0.961988
O16	H17	0.982078
O19	H21	0.978371
O19	H20	0.962243

Solvation input


CPCM Dielectric	-0.06939217Eh
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	-534.00334105	Eh
Nuclear Repulsion	387.54502656	Eh
Electronic Energy	-921.54836762	Eh
One Electron Energy	-1507.47941290	Eh
Two Electron Energy	585.93104529	Eh
Potential Energy	-1064.67110819	Eh
Kinetic Energy	530.66776714	Eh
Virial Ratio	2.00628562

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.55126	0.01758	0.56884
y	-0.20816	0.21599	0.00783
z	-0.73987	0.05643	-0.68344
μ [Debye]			2.26025

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00334105	Eh
Dispersion correction	-0.00749018	Eh
Final Single Point Energy	-533.95581388	Eh
CPCM Dielectric	-0.06939217	Eh
Nuclear Repulsion	387.54502656	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF92_orca
O	-0.512533	-1.149279	-1.444140
H	-1.118469	-0.388173	-1.359609
H	0.366602	-0.755419	-1.303444
H	0.691264	-0.272593	2.038379
O	-0.317282	-2.803399	0.718788
H	0.208770	-3.530713	0.376145
O	-0.911410	0.693601	2.010037
H	-1.508372	-0.009990	2.281964
H	-0.475135	-2.227776	-0.062413
H	-0.987810	0.699859	1.050404
O	1.395091	-0.908843	1.812359
H	0.880731	-1.678294	1.490333
O	1.850442	0.161174	-0.616761
H	1.784031	-0.215026	0.295252
H	2.746647	-0.013184	-0.917716
O	-1.937158	1.266499	-1.373268
H	-1.108819	1.773983	-1.233005
H	-2.456444	1.420962	-0.578679
O	0.491365	2.522359	-1.032730
H	0.718542	2.785138	-1.929857
H	1.039614	1.729565	-0.865874

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	0.976517
O1	H3	0.973550
H4	O11	0.975332
O5	H6	0.960792
O5	H9	0.983125
O7	H10	0.962690
O7	H8	0.961950
O11	H12	0.979960
O13	H15	0.961331
O13	H14	0.988789
O16	H18	0.961711
O16	H17	0.981509
O19	H21	0.978233
O19	H20	0.962029

Solvation input


CPCM Dielectric	-0.06946712Eh
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	-534.00342721	Eh
Nuclear Repulsion	387.79540069	Eh
Electronic Energy	-921.79882790	Eh
One Electron Energy	-1507.96531590	Eh
Two Electron Energy	586.16648800	Eh
Potential Energy	-1064.68323787	Eh
Kinetic Energy	530.67981066	Eh
Virial Ratio	2.00626294

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.55279	0.01664	0.56943
y	-0.20467	0.21652	0.01185
z	-0.72140	0.06004	-0.66136
μ [Debye]			2.21850

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00342721	Eh
Dispersion correction	-0.00749812	Eh
Final Single Point Energy	-533.95582901	Eh
CPCM Dielectric	-0.06946712	Eh
Nuclear Repulsion	387.79540069	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF92_orca
O	-0.512483	-1.151304	-1.451044
H	-1.118689	-0.389654	-1.369508
H	0.366376	-0.756924	-1.309751
H	0.692474	-0.270098	2.040718
O	-0.320173	-2.795817	0.719477
H	0.204769	-3.524549	0.377550
O	-0.909790	0.695209	2.013604
H	-1.505935	-0.008678	2.286854
H	-0.477888	-2.221526	-0.062768
H	-0.984103	0.699347	1.053854
O	1.396570	-0.905573	1.813216
H	0.881998	-1.674232	1.489441
O	1.846808	0.160053	-0.618184
H	1.781287	-0.219497	0.292610
H	2.743004	-0.013001	-0.920272
O	-1.934781	1.259451	-1.376060
H	-1.107929	1.769815	-1.236986
H	-2.451705	1.409845	-0.579152
O	0.490582	2.521608	-1.025928
H	0.720117	2.787263	-1.921637
H	1.039177	1.728738	-0.859846

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	0.976854
O1	H3	0.973598
H4	O11	0.975365
O5	H6	0.961004
O5	H9	0.983154
O7	H10	0.962632
O7	H8	0.962035
O11	H12	0.980026
O13	H15	0.961443
O13	H14	0.988887
O16	H18	0.961713
O16	H17	0.981579
O19	H21	0.978357
O19	H20	0.962057

Solvation input


CPCM Dielectric	-0.06952371Eh
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	-534.00349311	Eh
Nuclear Repulsion	387.91692998	Eh
Electronic Energy	-921.92042310	Eh
One Electron Energy	-1508.20376288	Eh
Two Electron Energy	586.28333978	Eh
Potential Energy	-1064.68030721	Eh
Kinetic Energy	530.67681410	Eh
Virial Ratio	2.00626875

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.55725	0.01490	0.57215
y	-0.20843	0.21796	0.00954
z	-0.72337	0.06242	-0.66095
μ [Debye]			2.22216

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00349311	Eh
Dispersion correction	-0.00750178	Eh
Final Single Point Energy	-533.95584074	Eh
CPCM Dielectric	-0.06952371	Eh
Nuclear Repulsion	387.91692998	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF92_orca
O	-0.512483	-1.151304	-1.451044
H	-1.118689	-0.389654	-1.369508
H	0.366376	-0.756924	-1.309751
H	0.692474	-0.270098	2.040718
O	-0.320173	-2.795817	0.719477
H	0.204769	-3.524549	0.377550
O	-0.909790	0.695209	2.013604
H	-1.505935	-0.008678	2.286854
H	-0.477888	-2.221526	-0.062768
H	-0.984103	0.699347	1.053854
O	1.396570	-0.905573	1.813216
H	0.881998	-1.674232	1.489441
O	1.846808	0.160053	-0.618184
H	1.781287	-0.219497	0.292610
H	2.743004	-0.013001	-0.920272
O	-1.934781	1.259451	-1.376060
H	-1.107929	1.769815	-1.236986
H	-2.451705	1.409845	-0.579152
O	0.490582	2.521608	-1.025928
H	0.720117	2.787263	-1.921637
H	1.039177	1.728738	-0.859846

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	0.976854
O1	H3	0.973598
H4	O11	0.975365
O5	H6	0.961004
O5	H9	0.983154
O7	H10	0.962632
O7	H8	0.962035
O11	H12	0.980026
O13	H15	0.961443
O13	H14	0.988887
O16	H18	0.961713
O16	H17	0.981579
O19	H21	0.978357
O19	H20	0.962057

Solvation input


CPCM Dielectric	-0.06952488Eh
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	-534.00350645	Eh
Nuclear Repulsion	387.91692998	Eh
Electronic Energy	-921.92043644	Eh
One Electron Energy	-1508.20461921	Eh
Two Electron Energy	586.28418277	Eh
Potential Energy	-1064.68123620	Eh
Kinetic Energy	530.67772975	Eh
Virial Ratio	2.00626704

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.55725	0.01480	0.57206
y	-0.20843	0.21806	0.00963
z	-0.72337	0.06238	-0.66099
μ [Debye]			2.22208

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00350645	Eh
Dispersion correction	-0.00750178	Eh
Final Single Point Energy	-533.95585408	Eh
CPCM Dielectric	-0.06952488	Eh
Nuclear Repulsion	387.91692998	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