/8H2O/8h2O-solo/gas CONF1

Title:	/8H2O/8h2O-solo/gas CONF1_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495683
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 )

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/gas CONF1_orca
O	1.318541	1.521007	-1.303985
H	1.376771	1.591024	-0.311178
H	1.897457	2.193894	-1.665811
H	-1.373142	-1.590137	-0.331876
H	-1.569649	0.350815	-1.518827
O	1.292208	1.504348	1.326996
H	0.340309	1.580486	1.510586
O	-1.310193	-1.504941	1.307107
H	-1.522891	-0.574104	1.492976
H	1.501925	0.573511	1.516120
H	-0.360953	-1.580750	1.504133
O	-1.299000	-1.520885	-1.323713
H	-1.871849	-2.194206	-1.694306
O	-1.495160	1.301483	-1.328110
H	-0.563102	1.512798	-1.509149
O	-1.530003	1.308846	1.302699
H	-2.206812	1.883496	1.664023
H	-1.594587	1.372652	0.309848
O	1.514690	-1.301097	-1.305903
H	1.591668	-0.350406	-1.495366
H	0.585318	-1.512523	-1.500260
O	1.512309	-1.308857	1.325121
H	2.182696	-1.884735	1.696315
H	1.588144	-1.376236	0.333306

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	0.996975
O1	H3	0.958561
H4	O12	0.997012
H5	O14	0.972467
O6	H7	0.972427
O6	H10	0.972732
O8	H11	0.972431
O8	H9	0.972751
O12	H13	0.958570
O14	H15	0.972708
O16	H18	0.996993
O16	H17	0.958566
O19	H20	0.972438
O19	H21	0.972732
O22	H24	0.996989
O22	H23	0.958561

Total SCF energy

	Value	Units
Total Energy	-610.27328676	Eh
Nuclear Repulsion	512.86951141	Eh
Electronic Energy	-1123.14279817	Eh
One Electron Energy	-1863.57455850	Eh
Two Electron Energy	740.43176032	Eh
Potential Energy	-1216.81587978	Eh
Kinetic Energy	606.54259302	Eh
Virial Ratio	2.00615075

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00456	0.00120	-0.00336
y	-0.00352	0.00084	-0.00268
z	0.00009	0.00002	0.00011
μ [Debye]			0.01092

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.27328676	Eh
Dispersion correction	-0.00961016	Eh
Final Single Point Energy	-610.2072541	Eh
Nuclear Repulsion	512.86951141	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/gas CONF1_orca
O	1.320064	1.519429	-1.303168
H	1.372195	1.594727	-0.310237
H	1.897274	2.193247	-1.665575
H	-1.364100	-1.599180	-0.330871
H	-1.570148	0.352384	-1.519930
O	1.293236	1.503298	1.326815
H	0.341511	1.580338	1.510717
O	-1.312710	-1.504348	1.306653
H	-1.523696	-0.573318	1.492912
H	1.501736	0.572018	1.514891
H	-0.363960	-1.581888	1.505196
O	-1.302695	-1.518632	-1.322929
H	-1.872483	-2.193881	-1.694289
O	-1.495188	1.302587	-1.327656
H	-0.562952	1.513353	-1.508263
O	-1.530410	1.309028	1.301937
H	-2.206697	1.883686	1.663782
H	-1.593124	1.374885	0.309003
O	1.513089	-1.303341	-1.305749
H	1.592140	-0.352982	-1.495993
H	0.583122	-1.512487	-1.499300
O	1.508989	-1.312741	1.324221
H	2.181659	-1.885137	1.696276
H	1.597844	-1.365562	0.332306

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	0.997146
O1	H3	0.958405
H4	O12	0.997215
H5	O14	0.972355
O6	H7	0.972387
O6	H10	0.972691
O8	H11	0.972398
O8	H9	0.972638
O12	H13	0.958399
O14	H15	0.972679
O16	H18	0.997090
O16	H17	0.958399
O19	H20	0.972432
O19	H21	0.972647
O22	H24	0.997287
O22	H23	0.958409

Total SCF energy

	Value	Units
Total Energy	-610.27323906	Eh
Nuclear Repulsion	512.87332416	Eh
Electronic Energy	-1123.14656322	Eh
One Electron Energy	-1863.58315810	Eh
Two Electron Energy	740.43659488	Eh
Potential Energy	-1216.81722198	Eh
Kinetic Energy	606.54398292	Eh
Virial Ratio	2.00614837

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.01795	-0.00431	0.01364
y	0.00803	-0.00193	0.00610
z	0.00032	-0.00004	0.00028
μ [Debye]			0.03799

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.27323906	Eh
Dispersion correction	-0.00960941	Eh
Final Single Point Energy	-610.20723028	Eh
Nuclear Repulsion	512.87332416	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/gas CONF1_orca
O	1.319416	1.520321	-1.303123
H	1.374527	1.592997	-0.310183
H	1.897175	2.193642	-1.665562
H	-1.368740	-1.594642	-0.330824
H	-1.570090	0.351923	-1.519318
O	1.292979	1.504036	1.326697
H	0.341241	1.580692	1.510621
O	-1.311751	-1.504851	1.306695
H	-1.523405	-0.573914	1.492820
H	1.501906	0.572992	1.515391
H	-0.362799	-1.581566	1.504555
O	-1.300837	-1.519945	-1.322822
H	-1.872009	-2.194062	-1.694104
O	-1.495329	1.302296	-1.327666
H	-0.563181	1.513173	-1.508495
O	-1.530212	1.309112	1.301857
H	-2.206729	1.883467	1.663753
H	-1.594057	1.373650	0.308882
O	1.514099	-1.302502	-1.305642
H	1.592208	-0.352044	-1.495651
H	0.584431	-1.512574	-1.499685
O	1.510817	-1.310795	1.324175
H	2.182126	-1.884845	1.696113
H	1.592912	-1.371078	0.332267

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	0.997120
O1	H3	0.958399
H4	O12	0.997121
H5	O14	0.972383
O6	H7	0.972373
O6	H10	0.972676
O8	H11	0.972391
O8	H9	0.972668
O12	H13	0.958395
O14	H15	0.972660
O16	H18	0.997116
O16	H17	0.958398
O19	H20	0.972407
O19	H21	0.972659
O22	H24	0.997123
O22	H23	0.958398

Total SCF energy

	Value	Units
Total Energy	-610.27326438	Eh
Nuclear Repulsion	512.87692250	Eh
Electronic Energy	-1123.15018688	Eh
One Electron Energy	-1863.58949168	Eh
Two Electron Energy	740.43930479	Eh
Potential Energy	-1216.81771392	Eh
Kinetic Energy	606.54444954	Eh
Virial Ratio	2.00614764

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.00595	-0.00155	0.00441
y	0.00205	-0.00061	0.00145
z	0.00020	-0.00002	0.00018
μ [Debye]			0.01180

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.27326438	Eh
Dispersion correction	-0.00960961	Eh
Final Single Point Energy	-610.2072579	Eh
Nuclear Repulsion	512.8769225	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/gas CONF1_orca
O	1.318906	1.520953	-1.302901
H	1.376724	1.591344	-0.309855
H	1.896779	2.194084	-1.665573
H	-1.372107	-1.591519	-0.330434
H	-1.570369	0.351710	-1.518506
O	1.292749	1.504644	1.326538
H	0.340955	1.581011	1.510319
O	-1.311174	-1.505497	1.306656
H	-1.523290	-0.574526	1.492305
H	1.501911	0.573648	1.515338
H	-0.362109	-1.581614	1.504203
O	-1.299770	-1.520615	-1.322518
H	-1.871253	-2.194407	-1.693995
O	-1.495509	1.302235	-1.327545
H	-0.563328	1.512922	-1.508541
O	-1.530351	1.308803	1.301584
H	-2.206758	1.883183	1.663719
H	-1.593867	1.373827	0.308506
O	1.514914	-1.301936	-1.305543
H	1.592388	-0.351435	-1.495536
H	0.585288	-1.512584	-1.499365
O	1.511694	-1.309756	1.323945
H	2.182593	-1.884217	1.696054
H	1.589679	-1.374774	0.331893

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	0.997215
O1	H3	0.958422
H4	O12	0.997242
H5	O14	0.972403
O6	H7	0.972378
O6	H10	0.972701
O8	H11	0.972390
O8	H9	0.972711
O12	H13	0.958428
O14	H15	0.972682
O16	H18	0.997229
O16	H17	0.958426
O19	H20	0.972395
O19	H21	0.972699
O22	H24	0.997234
O22	H23	0.958424

Total SCF energy

	Value	Units
Total Energy	-610.27327191	Eh
Nuclear Repulsion	512.88660254	Eh
Electronic Energy	-1123.15987444	Eh
One Electron Energy	-1863.60875018	Eh
Two Electron Energy	740.44887574	Eh
Potential Energy	-1216.81720145	Eh
Kinetic Energy	606.54392955	Eh
Virial Ratio	2.00614851

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.00026	0.00005	0.00031
y	-0.00084	0.00017	-0.00066
z	0.00008	-0.00001	0.00008
μ [Debye]			0.00187

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.27327191	Eh
Dispersion correction	-0.00961014	Eh
Final Single Point Energy	-610.20726176	Eh
Nuclear Repulsion	512.88660254	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/gas CONF1_orca
O	1.318906	1.520953	-1.302901
H	1.376724	1.591344	-0.309855
H	1.896779	2.194084	-1.665573
H	-1.372107	-1.591519	-0.330434
H	-1.570369	0.351710	-1.518506
O	1.292749	1.504644	1.326538
H	0.340955	1.581011	1.510319
O	-1.311174	-1.505497	1.306656
H	-1.523290	-0.574526	1.492305
H	1.501911	0.573648	1.515338
H	-0.362109	-1.581614	1.504203
O	-1.299770	-1.520615	-1.322518
H	-1.871253	-2.194407	-1.693995
O	-1.495509	1.302235	-1.327545
H	-0.563328	1.512922	-1.508541
O	-1.530351	1.308803	1.301584
H	-2.206758	1.883183	1.663719
H	-1.593867	1.373827	0.308506
O	1.514914	-1.301936	-1.305543
H	1.592388	-0.351435	-1.495536
H	0.585288	-1.512584	-1.499365
O	1.511694	-1.309756	1.323945
H	2.182593	-1.884217	1.696054
H	1.589679	-1.374774	0.331893

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	0.997215
O1	H3	0.958422
H4	O12	0.997242
H5	O14	0.972403
O6	H7	0.972378
O6	H10	0.972701
O8	H11	0.972390
O8	H9	0.972711
O12	H13	0.958428
O14	H15	0.972682
O16	H18	0.997229
O16	H17	0.958426
O19	H20	0.972395
O19	H21	0.972699
O22	H24	0.997234
O22	H23	0.958424

Total SCF energy

	Value	Units
Total Energy	-610.27326813	Eh
Nuclear Repulsion	512.88660254	Eh
Electronic Energy	-1123.15987067	Eh
One Electron Energy	-1863.60855364	Eh
Two Electron Energy	740.44868297	Eh
Potential Energy	-1216.81696525	Eh
Kinetic Energy	606.54369712	Eh
Virial Ratio	2.00614889

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.00026	0.00011	0.00037
y	-0.00084	0.00020	-0.00063
z	0.00008	-0.00001	0.00008
μ [Debye]			0.00188

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.27326813	Eh
Dispersion correction	-0.00961014	Eh
Final Single Point Energy	-610.20725798	Eh
Nuclear Repulsion	512.88660254	Eh

Report data

This HTML file

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

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

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

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

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

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results