/8H2O/8h2O-solo/water CONF9

Title:	/8H2O/8h2O-solo/water CONF9_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495761
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H16O8
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]

24
/8H2O/8h2O-solo/water CONF9_orca
O	2.891751	0.843907	1.493483
H	2.224162	1.461255	1.127854
H	3.688642	1.028265	0.987029
H	-1.632976	-2.089730	0.246583
H	-2.653720	0.336003	-2.256698
O	-1.429744	1.233564	1.012417
H	-1.131966	0.360271	1.331519
O	-0.564562	-1.390078	1.459029
H	-0.407327	-1.845927	2.291800
H	-1.766410	1.034718	0.121730
H	0.307887	-1.371909	0.982141
O	-2.165868	-2.321422	-0.544330
H	-1.561927	-2.830339	-1.094621
O	-1.985840	0.177993	-1.582777
H	-2.121059	-0.748364	-1.275301
O	0.926713	2.318917	0.286325
H	0.873840	3.279011	0.314157
H	0.050696	1.986229	0.600875
O	0.766019	0.473621	-1.929561
H	0.901805	1.227779	-1.333384
H	-0.200966	0.340357	-1.908963
O	1.700572	-1.238544	0.085759
H	2.196679	-0.579208	0.613645
H	1.385375	-0.724051	-0.686075

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	0.962039
O1	H2	0.980040
H4	O12	0.981427
H5	O14	0.961873
O6	H10	0.972732
O6	H7	0.976288
O8	H9	0.962304
O8	H11	0.994444
O12	H13	0.962581
O14	H15	0.985375
O16	H18	0.988448
O16	H17	0.961951
O19	H20	0.970886
O19	H21	0.976342
O22	H23	0.979546
O22	H24	0.979684

Solvation input


CPCM Dielectric	-0.06138911Eh
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	-610.30279802	Eh
Nuclear Repulsion	497.62623348	Eh
Electronic Energy	-1107.92903150	Eh
One Electron Energy	-1832.92040505	Eh
Two Electron Energy	724.99137355	Eh
Potential Energy	-1216.76490059	Eh
Kinetic Energy	606.46210257	Eh
Virial Ratio	2.00633295

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.10434	-0.21300	-0.31734
y	0.55639	0.00911	0.56549
z	-0.41485	0.07925	-0.33560
μ [Debye]			1.85588

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30279802	Eh
Dispersion correction	-0.00919133	Eh
Final Single Point Energy	-610.24068632	Eh
CPCM Dielectric	-0.06138911	Eh
Nuclear Repulsion	497.62623348	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF9_orca
O	2.891112	0.845062	1.494204
H	2.224434	1.462557	1.127222
H	3.689128	1.029223	0.989407
H	-1.625083	-2.090981	0.243679
H	-2.654268	0.338328	-2.255372
O	-1.429894	1.233198	1.011893
H	-1.131730	0.360057	1.330980
O	-0.563289	-1.389645	1.459373
H	-0.406625	-1.846752	2.291453
H	-1.765735	1.034359	0.120858
H	0.308757	-1.373166	0.981831
O	-2.167878	-2.318492	-0.541552
H	-1.575618	-2.837310	-1.095145
O	-1.984095	0.178007	-1.584311
H	-2.121318	-0.747706	-1.275914
O	0.926353	2.319522	0.286172
H	0.871505	3.279497	0.313709
H	0.051407	1.985219	0.601971
O	0.767374	0.474122	-1.930012
H	0.901653	1.228171	-1.333353
H	-0.199278	0.338658	-1.909277
O	1.701844	-1.237971	0.085812
H	2.196721	-0.578566	0.614609
H	1.386290	-0.723067	-0.685603

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	0.962063
O1	H2	0.980018
H4	O12	0.981313
H5	O14	0.961851
O6	H10	0.972764
O6	H7	0.976265
O8	H9	0.962210
O8	H11	0.994375
O12	H13	0.962502
O14	H15	0.985334
O16	H18	0.988442
O16	H17	0.961935
O19	H20	0.970888
O19	H21	0.976318
O22	H23	0.979461
O22	H24	0.979684

Solvation input


CPCM Dielectric	-0.06142739Eh
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	-610.30277981	Eh
Nuclear Repulsion	497.62051170	Eh
Electronic Energy	-1107.92329151	Eh
One Electron Energy	-1832.91571749	Eh
Two Electron Energy	724.99242598	Eh
Potential Energy	-1216.76622054	Eh
Kinetic Energy	606.46344074	Eh
Virial Ratio	2.00633070

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.11055	-0.21337	-0.32392
y	0.54180	0.00886	0.55065
z	-0.41793	0.08004	-0.33789
μ [Debye]			1.83699

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30277981	Eh
Dispersion correction	-0.00918948	Eh
Final Single Point Energy	-610.2406704	Eh
CPCM Dielectric	-0.06142739	Eh
Nuclear Repulsion	497.6205117	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF9_orca
O	2.891267	0.845354	1.494619
H	2.224061	1.462660	1.128251
H	3.688981	1.030124	0.989582
H	-1.631304	-2.088933	0.245143
H	-2.654008	0.338557	-2.255120
O	-1.429346	1.232472	1.012042
H	-1.131113	0.359193	1.330653
O	-0.563093	-1.391338	1.458004
H	-0.406325	-1.847850	2.290397
H	-1.765597	1.034022	0.121059
H	0.309601	-1.372319	0.981842
O	-2.169563	-2.319791	-0.542291
H	-1.573234	-2.836645	-1.092972
O	-1.984271	0.177742	-1.583752
H	-2.121531	-0.748245	-1.276053
O	0.926482	2.319595	0.286345
H	0.871794	3.279598	0.313381
H	0.050712	1.985780	0.600314
O	0.767525	0.473727	-1.929659
H	0.902714	1.228042	-1.333518
H	-0.199375	0.340089	-1.909589
O	1.702533	-1.237869	0.085793
H	2.197697	-0.578295	0.614104
H	1.387162	-0.723346	-0.685938

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	0.962055
O1	H2	0.980029
H4	O12	0.981362
H5	O14	0.961844
O6	H10	0.972778
O6	H7	0.976254
O8	H9	0.962215
O8	H11	0.994327
O12	H13	0.962287
O14	H15	0.985379
O16	H18	0.988424
O16	H17	0.961939
O19	H20	0.970902
O19	H21	0.976298
O22	H23	0.979458
O22	H24	0.979674

Solvation input


CPCM Dielectric	-0.06138087Eh
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	-610.30280721	Eh
Nuclear Repulsion	497.59200177	Eh
Electronic Energy	-1107.89480898	Eh
One Electron Energy	-1832.85710757	Eh
Two Electron Energy	724.96229859	Eh
Potential Energy	-1216.76652096	Eh
Kinetic Energy	606.46371375	Eh
Virial Ratio	2.00633029

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.11056	-0.21320	-0.32377
y	0.55156	0.00920	0.56077
z	-0.41673	0.07924	-0.33749
μ [Debye]			1.85600

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30280721	Eh
Dispersion correction	-0.00918873	Eh
Final Single Point Energy	-610.24070425	Eh
CPCM Dielectric	-0.06138087	Eh
Nuclear Repulsion	497.59200177	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF9_orca
O	2.890749	0.846655	1.495744
H	2.223997	1.463847	1.128359
H	3.689033	1.030975	0.991457
H	-1.632419	-2.089376	0.245844
H	-2.653739	0.338908	-2.254907
O	-1.428925	1.231849	1.011520
H	-1.130910	0.358649	1.330553
O	-0.561948	-1.391980	1.456859
H	-0.405376	-1.849030	2.289031
H	-1.764652	1.033141	0.120390
H	0.310554	-1.373707	0.980348
O	-2.172831	-2.319170	-0.540492
H	-1.579518	-2.838075	-1.092567
O	-1.983525	0.177481	-1.584167
H	-2.121798	-0.748100	-1.275613
O	0.926218	2.320075	0.285667
H	0.870876	3.280039	0.313095
H	0.051070	1.985648	0.600716
O	0.768561	0.474092	-1.929952
H	0.903027	1.228391	-1.333646
H	-0.198201	0.339450	-1.909798
O	1.704184	-1.237260	0.085684
H	2.198460	-0.577463	0.614570
H	1.388875	-0.722712	-0.686058

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	0.962048
O1	H2	0.980029
H4	O12	0.981415
H5	O14	0.961841
O6	H10	0.972785
O6	H7	0.976255
O8	H9	0.962247
O8	H11	0.994312
O12	H13	0.962325
O14	H15	0.985406
O16	H18	0.988424
O16	H17	0.961949
O19	H20	0.970891
O19	H21	0.976301
O22	H23	0.979470
O22	H24	0.979676

Solvation input


CPCM Dielectric	-0.06139301Eh
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	-610.30277763	Eh
Nuclear Repulsion	497.55799106	Eh
Electronic Energy	-1107.86076869	Eh
One Electron Energy	-1832.79141722	Eh
Two Electron Energy	724.93064853	Eh
Potential Energy	-1216.76551673	Eh
Kinetic Energy	606.46273910	Eh
Virial Ratio	2.00633186

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.11294	-0.21324	-0.32618
y	0.54695	0.00884	0.55579
z	-0.41614	0.07909	-0.33705
μ [Debye]			1.84854

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30277763	Eh
Dispersion correction	-0.00918698	Eh
Final Single Point Energy	-610.24067694	Eh
CPCM Dielectric	-0.06139301	Eh
Nuclear Repulsion	497.55799106	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF9_orca
O	2.890862	0.847777	1.497136
H	2.222962	1.464739	1.131462
H	3.688665	1.034480	0.993003
H	-1.634627	-2.089434	0.246119
H	-2.653600	0.340268	-2.253789
O	-1.428231	1.230466	1.011092
H	-1.128483	0.357535	1.329094
O	-0.560870	-1.394009	1.455048
H	-0.404280	-1.851022	2.287215
H	-1.764516	1.031890	0.120104
H	0.312152	-1.373789	0.979482
O	-2.177925	-2.318140	-0.538493
H	-1.588629	-2.841675	-1.090636
O	-1.982703	0.176994	-1.584173
H	-2.121856	-0.748748	-1.276658
O	0.926422	2.320523	0.286092
H	0.870424	3.280508	0.311725
H	0.050358	1.986171	0.598716
O	0.770041	0.474260	-1.929964
H	0.904831	1.228525	-1.333666
H	-0.196777	0.340283	-1.910106
O	1.706348	-1.236541	0.085610
H	2.200602	-0.576565	0.614282
H	1.390582	-0.722165	-0.686052

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	0.962028
O1	H2	0.980026
H4	O12	0.981374
H5	O14	0.961846
O6	H10	0.972820
O6	H7	0.976208
O8	H9	0.962228
O8	H11	0.994354
O12	H13	0.962404
O14	H15	0.985356
O16	H18	0.988440
O16	H17	0.961958
O19	H20	0.970904
O19	H21	0.976259
O22	H23	0.979464
O22	H24	0.979670

Solvation input


CPCM Dielectric	-0.06139790Eh
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	-610.30278867	Eh
Nuclear Repulsion	497.50231136	Eh
Electronic Energy	-1107.80510002	Eh
One Electron Energy	-1832.68363191	Eh
Two Electron Energy	724.87853189	Eh
Potential Energy	-1216.76567545	Eh
Kinetic Energy	606.46288678	Eh
Virial Ratio	2.00633164

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.11659	-0.21317	-0.32976
y	0.54798	0.00880	0.55678
z	-0.41985	0.07858	-0.34126
μ [Debye]			1.85952

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30278867	Eh
Dispersion correction	-0.00918432	Eh
Final Single Point Energy	-610.24069668	Eh
CPCM Dielectric	-0.0613979	Eh
Nuclear Repulsion	497.50231136	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF9_orca
O	2.890862	0.847777	1.497136
H	2.222962	1.464739	1.131462
H	3.688665	1.034480	0.993003
H	-1.634627	-2.089434	0.246119
H	-2.653600	0.340268	-2.253789
O	-1.428231	1.230466	1.011092
H	-1.128483	0.357535	1.329094
O	-0.560870	-1.394009	1.455048
H	-0.404280	-1.851022	2.287215
H	-1.764516	1.031890	0.120104
H	0.312152	-1.373789	0.979482
O	-2.177925	-2.318140	-0.538493
H	-1.588629	-2.841675	-1.090636
O	-1.982703	0.176994	-1.584173
H	-2.121856	-0.748748	-1.276658
O	0.926422	2.320523	0.286092
H	0.870424	3.280508	0.311725
H	0.050358	1.986171	0.598716
O	0.770041	0.474260	-1.929964
H	0.904831	1.228525	-1.333666
H	-0.196777	0.340283	-1.910106
O	1.706348	-1.236541	0.085610
H	2.200602	-0.576565	0.614282
H	1.390582	-0.722165	-0.686052

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	0.962028
O1	H2	0.980026
H4	O12	0.981374
H5	O14	0.961846
O6	H10	0.972820
O6	H7	0.976208
O8	H9	0.962228
O8	H11	0.994354
O12	H13	0.962404
O14	H15	0.985356
O16	H18	0.988440
O16	H17	0.961958
O19	H20	0.970904
O19	H21	0.976259
O22	H23	0.979464
O22	H24	0.979670

Solvation input


CPCM Dielectric	-0.06140049Eh
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	-610.30278729	Eh
Nuclear Repulsion	497.50231136	Eh
Electronic Energy	-1107.80509865	Eh
One Electron Energy	-1832.68348844	Eh
Two Electron Energy	724.87838979	Eh
Potential Energy	-1216.76556363	Eh
Kinetic Energy	606.46277634	Eh
Virial Ratio	2.00633182

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.11659	-0.21300	-0.32960
y	0.54798	0.00864	0.55662
z	-0.41985	0.07842	-0.34143
μ [Debye]			1.85922

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30278729	Eh
Dispersion correction	-0.00918432	Eh
Final Single Point Energy	-610.2406953	Eh
CPCM Dielectric	-0.06140049	Eh
Nuclear Repulsion	497.50231136	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