/8H2O/8h2O-solo/gas CONF2

Title:	/8H2O/8h2O-solo/gas CONF2_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495685
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 CONF2_orca
O	1.291831	1.510462	-1.343520
H	1.371982	1.583250	-0.352350
H	1.874695	2.171934	-1.719692
H	-0.235793	-1.495543	-1.481821
H	-1.601934	0.351314	-1.483782
O	1.329863	1.503618	1.284017
H	0.384685	1.593546	1.492765
O	1.390318	-1.307049	-1.428296
H	1.514169	-0.352140	-1.567221
H	1.529507	0.570967	1.476858
H	1.606723	-1.443133	-0.490134
O	-1.229177	-1.505361	-1.395882
H	-1.556012	-2.153939	-2.021459
O	-1.536619	1.302312	-1.289873
H	-0.613262	1.525466	-1.497067
O	-1.502109	1.302093	1.339374
H	-2.174991	1.871241	1.716134
H	-1.588949	1.367557	0.348399
O	-1.182375	-1.501265	1.431500
H	-1.444809	-0.574613	1.569024
H	-1.374560	-1.667135	0.492721
O	1.436112	-1.308909	1.401100
H	1.858407	-1.894756	2.031411
H	0.452523	-1.448322	1.488281

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	0.997066
O1	H3	0.958531
H4	O12	0.997143
H5	O14	0.972761
O6	H7	0.972124
O6	H10	0.973079
O8	H9	0.972877
O8	H11	0.972367
O12	H13	0.958552
O14	H15	0.972273
O16	H18	0.996924
O16	H17	0.958461
O19	H21	0.972499
O19	H20	0.972866
O22	H23	0.958562
O22	H24	0.997238

Total SCF energy

	Value	Units
Total Energy	-610.27330071	Eh
Nuclear Repulsion	512.91894022	Eh
Electronic Energy	-1123.19224093	Eh
One Electron Energy	-1863.67602008	Eh
Two Electron Energy	740.48377916	Eh
Potential Energy	-1216.81915468	Eh
Kinetic Energy	606.54585398	Eh
Virial Ratio	2.00614537

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.00557	-0.00000	0.00557
y	0.01156	-0.00347	0.00809
z	0.00435	-0.00054	0.00381
μ [Debye]			0.02678

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.27330071	Eh
Dispersion correction	-0.00961008	Eh
Final Single Point Energy	-610.20736337	Eh
Nuclear Repulsion	512.91894022	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/gas CONF2_orca
O	1.290787	1.512769	-1.342955
H	1.376747	1.579801	-0.351658
H	1.876129	2.171701	-1.719442
H	-0.234300	-1.503229	-1.473856
H	-1.602383	0.352113	-1.483338
O	1.330458	1.503687	1.283159
H	0.385828	1.594357	1.493328
O	1.389562	-1.304872	-1.428978
H	1.512531	-0.349703	-1.566718
H	1.530085	0.571084	1.476388
H	1.605488	-1.442183	-0.490887
O	-1.229015	-1.503252	-1.398147
H	-1.556167	-2.152848	-2.022304
O	-1.536079	1.303042	-1.289037
H	-0.612911	1.525693	-1.496877
O	-1.499463	1.306802	1.338762
H	-2.176023	1.871117	1.716061
H	-1.598519	1.357642	0.347809
O	-1.181813	-1.497950	1.432195
H	-1.443715	-0.570877	1.567944
H	-1.373372	-1.665645	0.493588
O	1.435787	-1.306806	1.403601
H	1.858237	-1.893563	2.032737
H	0.452372	-1.457311	1.479114

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	0.997272
O1	H3	0.958415
H4	O12	0.997592
H5	O14	0.972839
O6	H7	0.971966
O6	H10	0.973107
O8	H9	0.972852
O8	H11	0.972365
O12	H13	0.958423
O14	H15	0.972116
O16	H18	0.997188
O16	H17	0.958405
O19	H21	0.972522
O19	H20	0.972875
O22	H23	0.958415
O22	H24	0.997727

Total SCF energy

	Value	Units
Total Energy	-610.27327539	Eh
Nuclear Repulsion	512.97922379	Eh
Electronic Energy	-1123.25249918	Eh
One Electron Energy	-1863.79659448	Eh
Two Electron Energy	740.54409530	Eh
Potential Energy	-1216.81878727	Eh
Kinetic Energy	606.54551188	Eh
Virial Ratio	2.00614589

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00035	0.00149	0.00114
y	-0.03221	0.00726	-0.02495
z	0.00390	-0.00015	0.00375
μ [Debye]			0.06420

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.27327539	Eh
Dispersion correction	-0.00961237	Eh
Final Single Point Energy	-610.20732543	Eh
Nuclear Repulsion	512.97922379	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/gas CONF2_orca
O	1.291323	1.511878	-1.342871
H	1.374168	1.581617	-0.351472
H	1.876106	2.171291	-1.719378
H	-0.234586	-1.499239	-1.477922
H	-1.601939	0.350859	-1.482956
O	1.330455	1.502823	1.283064
H	0.385742	1.593908	1.492851
O	1.389394	-1.305297	-1.428936
H	1.512526	-0.350154	-1.566924
H	1.529601	0.570066	1.476097
H	1.605906	-1.442490	-0.491016
O	-1.228806	-1.504842	-1.397060
H	-1.555995	-2.153108	-2.022565
O	-1.536493	1.301879	-1.288857
H	-0.613470	1.525342	-1.496664
O	-1.500941	1.304882	1.338754
H	-2.176273	1.870699	1.715971
H	-1.593736	1.362858	0.347713
O	-1.181566	-1.498721	1.431974
H	-1.443645	-0.571768	1.568345
H	-1.373628	-1.666019	0.493456
O	1.435850	-1.308436	1.402344
H	1.858190	-1.893723	2.032910
H	0.452070	-1.452738	1.483629

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	0.997296
O1	H3	0.958412
H4	O12	0.997519
H5	O14	0.972829
O6	H7	0.972003
O6	H10	0.973117
O8	H9	0.972882
O8	H11	0.972313
O12	H13	0.958414
O14	H15	0.972158
O16	H18	0.997063
O16	H17	0.958392
O19	H21	0.972467
O19	H20	0.972895
O22	H23	0.958408
O22	H24	0.997624

Total SCF energy

	Value	Units
Total Energy	-610.27331428	Eh
Nuclear Repulsion	512.99823476	Eh
Electronic Energy	-1123.27154904	Eh
One Electron Energy	-1863.83439062	Eh
Two Electron Energy	740.56284158	Eh
Potential Energy	-1216.81952561	Eh
Kinetic Energy	606.54621134	Eh
Virial Ratio	2.00614480

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.00217	0.00091	0.00308
y	-0.00910	0.00199	-0.00711
z	0.00437	-0.00035	0.00402
μ [Debye]			0.02218

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.27331428	Eh
Dispersion correction	-0.00961305	Eh
Final Single Point Energy	-610.20736165	Eh
Nuclear Repulsion	512.99823476	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/gas CONF2_orca
O	1.291154	1.511451	-1.342552
H	1.373149	1.581949	-0.350961
H	1.876624	2.170137	-1.719324
H	-0.234336	-1.496480	-1.481035
H	-1.601301	0.349070	-1.482465
O	1.330672	1.501389	1.282583
H	0.386053	1.593590	1.492334
O	1.388765	-1.304832	-1.428876
H	1.511632	-0.349523	-1.566562
H	1.528911	0.568346	1.475497
H	1.606753	-1.442601	-0.491411
O	-1.228350	-1.505685	-1.396615
H	-1.555938	-2.152993	-2.022931
O	-1.537210	1.300205	-1.288314
H	-0.614508	1.525132	-1.496097
O	-1.501776	1.304010	1.338721
H	-2.177298	1.869577	1.715986
H	-1.590503	1.366442	0.347413
O	-1.180885	-1.498377	1.431507
H	-1.442511	-0.571251	1.568064
H	-1.374191	-1.665941	0.493318
O	1.435666	-1.309406	1.401651
H	1.858190	-1.893381	2.033353
H	0.451498	-1.449268	1.487202

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	0.997470
O1	H3	0.958436
H4	O12	0.997635
H5	O14	0.972862
O6	H7	0.972009
O6	H10	0.973182
O8	H9	0.972969
O8	H11	0.972286
O12	H13	0.958433
O14	H15	0.972186
O16	H18	0.997227
O16	H17	0.958397
O19	H21	0.972442
O19	H20	0.972964
O22	H23	0.958437
O22	H24	0.997731

Total SCF energy

	Value	Units
Total Energy	-610.27334965	Eh
Nuclear Repulsion	513.07930863	Eh
Electronic Energy	-1123.35265828	Eh
One Electron Energy	-1863.99891365	Eh
Two Electron Energy	740.64625537	Eh
Potential Energy	-1216.81950053	Eh
Kinetic Energy	606.54615088	Eh
Virial Ratio	2.00614495

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.00512	0.00021	0.00534
y	0.00441	-0.00177	0.00263
z	0.00514	-0.00065	0.00449
μ [Debye]			0.01894

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.27334965	Eh
Dispersion correction	-0.00961588	Eh
Final Single Point Energy	-610.20736647	Eh
Nuclear Repulsion	513.07930863	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/gas CONF2_orca
O	1.291154	1.511451	-1.342552
H	1.373149	1.581949	-0.350961
H	1.876624	2.170137	-1.719324
H	-0.234336	-1.496480	-1.481035
H	-1.601301	0.349070	-1.482465
O	1.330672	1.501389	1.282583
H	0.386053	1.593590	1.492334
O	1.388765	-1.304832	-1.428876
H	1.511632	-0.349523	-1.566562
H	1.528911	0.568346	1.475497
H	1.606753	-1.442601	-0.491411
O	-1.228350	-1.505685	-1.396615
H	-1.555938	-2.152993	-2.022931
O	-1.537210	1.300205	-1.288314
H	-0.614508	1.525132	-1.496097
O	-1.501776	1.304010	1.338721
H	-2.177298	1.869577	1.715986
H	-1.590503	1.366442	0.347413
O	-1.180885	-1.498377	1.431507
H	-1.442511	-0.571251	1.568064
H	-1.374191	-1.665941	0.493318
O	1.435666	-1.309406	1.401651
H	1.858190	-1.893381	2.033353
H	0.451498	-1.449268	1.487202

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	0.997470
O1	H3	0.958436
H4	O12	0.997635
H5	O14	0.972862
O6	H7	0.972009
O6	H10	0.973182
O8	H9	0.972969
O8	H11	0.972286
O12	H13	0.958433
O14	H15	0.972186
O16	H18	0.997227
O16	H17	0.958397
O19	H21	0.972442
O19	H20	0.972964
O22	H23	0.958437
O22	H24	0.997731

Total SCF energy

	Value	Units
Total Energy	-610.27334796	Eh
Nuclear Repulsion	513.07930863	Eh
Electronic Energy	-1123.35265660	Eh
One Electron Energy	-1863.99877925	Eh
Two Electron Energy	740.64612266	Eh
Potential Energy	-1216.81939630	Eh
Kinetic Energy	606.54604834	Eh
Virial Ratio	2.00614512

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.00512	0.00019	0.00531
y	0.00441	-0.00191	0.00249
z	0.00514	-0.00066	0.00447
μ [Debye]			0.01875

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.27334796	Eh
Dispersion correction	-0.00961588	Eh
Final Single Point Energy	-610.20736479	Eh
Nuclear Repulsion	513.07930863	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