/7H2O/7H2O-solo/gas CONF9

Title:	/7H2O/7H2O-solo/gas CONF9_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496359
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/gas CONF9_orca
O	-0.375068	-1.414899	0.155580
H	-0.135872	-0.935386	-0.659270
H	-0.304441	-0.724499	0.841152
H	1.433584	-2.041695	0.493504
O	-1.697398	1.813167	-0.315296
H	-2.342446	1.082670	-0.350805
O	-3.096740	-0.633915	-0.294995
H	-2.277517	-1.134950	-0.147586
H	-1.083074	1.624224	-1.039081
H	-3.657416	-0.825105	0.458426
O	2.400216	-1.987712	0.575365
H	2.750639	-2.574216	-0.095433
O	0.466683	0.487522	-1.767462
H	0.770346	0.444618	-2.675291
H	1.260971	0.677859	-1.203551
O	2.388807	0.780055	0.032909
H	1.802279	1.067201	0.747204
H	2.591807	-0.148978	0.248970
O	-0.074326	0.992976	1.608049
H	-0.703509	1.429118	0.976026
H	-0.319160	1.277003	2.489983

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	0.975258
O1	H3	0.975525
H4	O11	0.971593
O5	H6	0.975179
O5	H9	0.967966
O7	H8	0.971541
O7	H10	0.958412
O11	H12	0.957472
O13	H15	0.992531
O13	H14	0.958230
O16	H17	0.967825
O16	H18	0.975189
O19	H20	0.992746
O19	H21	0.958344

Total SCF energy

	Value	Units
Total Energy	-533.96772326	Eh
Nuclear Repulsion	393.71747494	Eh
Electronic Energy	-927.68519819	Eh
One Electron Energy	-1520.37907899	Eh
Two Electron Energy	592.69388080	Eh
Potential Energy	-1064.70400611	Eh
Kinetic Energy	530.73628285	Eh
Virial Ratio	2.00608860

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.19823	0.02108	-0.17715
y	-0.71294	0.07379	-0.63915
z	0.07986	-0.00958	0.07029
μ [Debye]			1.69528

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96772326	Eh
Dispersion correction	-0.00772785	Eh
Final Single Point Energy	-533.91490233	Eh
Nuclear Repulsion	393.71747494	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF9_orca
O	-0.375603	-1.414944	0.155914
H	-0.135005	-0.935439	-0.658439
H	-0.304422	-0.724103	0.840847
H	1.430683	-2.038209	0.490909
O	-1.696863	1.814638	-0.313527
H	-2.341448	1.084027	-0.349217
O	-3.092877	-0.631612	-0.293332
H	-2.274206	-1.134080	-0.147728
H	-1.084053	1.625771	-1.038497
H	-3.654463	-0.826760	0.457787
O	2.397135	-1.984784	0.575323
H	2.748945	-2.573934	-0.093632
O	0.467774	0.486697	-1.768363
H	0.771537	0.439082	-2.675699
H	1.262178	0.675631	-1.203621
O	2.389604	0.780784	0.029985
H	1.805615	1.067879	0.746234
H	2.591453	-0.148502	0.245344
O	-0.077252	0.992089	1.610042
H	-0.705397	1.427980	0.976335
H	-0.325002	1.272885	2.491754

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	0.975184
O1	H3	0.975429
H4	O11	0.971601
O5	H6	0.974965
O5	H9	0.967878
O7	H8	0.971544
O7	H10	0.957936
O11	H12	0.958316
O13	H15	0.992828
O13	H14	0.958018
O16	H17	0.967719
O16	H18	0.975036
O19	H20	0.993052
O19	H21	0.957937

Total SCF energy

	Value	Units
Total Energy	-533.96775921	Eh
Nuclear Repulsion	393.81117989	Eh
Electronic Energy	-927.77893909	Eh
One Electron Energy	-1520.56344906	Eh
Two Electron Energy	592.78450997	Eh
Potential Energy	-1064.70648561	Eh
Kinetic Energy	530.73872641	Eh
Virial Ratio	2.00608403

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.19762	0.02120	-0.17642
y	-0.72707	0.07672	-0.65036
z	0.07515	-0.00834	0.06681
μ [Debye]			1.72122

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96775921	Eh
Dispersion correction	-0.00773083	Eh
Final Single Point Energy	-533.91492497	Eh
Nuclear Repulsion	393.81117989	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF9_orca
O	-0.373130	-1.416004	0.156036
H	-0.137217	-0.934041	-0.658252
H	-0.306997	-0.723908	0.840499
H	1.425820	-2.033832	0.491477
O	-1.696320	1.817106	-0.310274
H	-2.339305	1.085035	-0.346251
O	-3.086128	-0.630071	-0.292351
H	-2.266282	-1.130464	-0.145327
H	-1.085314	1.630006	-1.037121
H	-3.649092	-0.827906	0.456669
O	2.392688	-1.978957	0.573200
H	2.743391	-2.574294	-0.091548
O	0.470137	0.480783	-1.769371
H	0.774873	0.428797	-2.675967
H	1.261942	0.679427	-1.203451
O	2.391066	0.780889	0.023553
H	1.812743	1.072155	0.742537
H	2.591011	-0.148063	0.242209
O	-0.082743	0.988453	1.611605
H	-0.708074	1.427483	0.976603
H	-0.334789	1.262560	2.493981

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	0.975197
O1	H3	0.975633
H4	O11	0.971866
O5	H6	0.975014
O5	H9	0.967802
O7	H8	0.971677
O7	H10	0.957652
O11	H12	0.958806
O13	H15	0.993318
O13	H14	0.957853
O16	H17	0.967590
O16	H18	0.975059
O19	H20	0.993486
O19	H21	0.957731

Total SCF energy

	Value	Units
Total Energy	-533.96781535	Eh
Nuclear Repulsion	394.02582178	Eh
Electronic Energy	-927.99363713	Eh
One Electron Energy	-1520.99554063	Eh
Two Electron Energy	593.00190350	Eh
Potential Energy	-1064.70783531	Eh
Kinetic Energy	530.74001996	Eh
Virial Ratio	2.00608169

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.20678	0.02465	-0.18213
y	-0.72536	0.07756	-0.64779
z	0.08429	-0.01076	0.07353
μ [Debye]			1.72059

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96781535	Eh
Dispersion correction	-0.00773701	Eh
Final Single Point Energy	-533.91493048	Eh
Nuclear Repulsion	394.02582178	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF9_orca
O	-0.373647	-1.414856	0.155506
H	-0.134580	-0.933456	-0.658419
H	-0.305598	-0.723369	0.840692
H	1.424317	-2.031102	0.491592
O	-1.696435	1.817993	-0.309513
H	-2.339074	1.085340	-0.345885
O	-3.084370	-0.629652	-0.292279
H	-2.264383	-1.130005	-0.145195
H	-1.085814	1.632409	-1.037063
H	-3.647707	-0.827810	0.456648
O	2.391491	-1.977524	0.573166
H	2.741190	-2.573576	-0.090854
O	0.469900	0.481334	-1.768522
H	0.772875	0.424958	-2.675580
H	1.264287	0.675204	-1.204581
O	2.391904	0.781480	0.022523
H	1.814742	1.073858	0.741852
H	2.590530	-0.148036	0.241199
O	-0.084161	0.986988	1.611342
H	-0.709538	1.427329	0.977286
H	-0.337686	1.257688	2.494562

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	0.975383
O1	H3	0.975841
H4	O11	0.972086
O5	H6	0.975238
O5	H9	0.967796
O7	H8	0.971785
O7	H10	0.957866
O11	H12	0.958379
O13	H15	0.993310
O13	H14	0.957980
O16	H17	0.967489
O16	H18	0.975331
O19	H20	0.993491
O19	H21	0.957931

Total SCF energy

	Value	Units
Total Energy	-533.96786720	Eh
Nuclear Repulsion	394.10834900	Eh
Electronic Energy	-928.07621620	Eh
One Electron Energy	-1521.16276747	Eh
Two Electron Energy	593.08655127	Eh
Potential Energy	-1064.70748307	Eh
Kinetic Energy	530.73961587	Eh
Virial Ratio	2.00608255

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.20460	0.02530	-0.17930
y	-0.73422	0.08020	-0.65402
z	0.08474	-0.01117	0.07358
μ [Debye]			1.73384

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.9678672	Eh
Dispersion correction	-0.00773975	Eh
Final Single Point Energy	-533.9149383	Eh
Nuclear Repulsion	394.108349	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF9_orca
O	-0.374322	-1.411744	0.156335
H	-0.132094	-0.932840	-0.658618
H	-0.304442	-0.719257	0.840688
H	1.423246	-2.027905	0.489608
O	-1.697790	1.819145	-0.309277
H	-2.339912	1.085818	-0.346878
O	-3.083332	-0.628600	-0.292072
H	-2.263607	-1.130677	-0.147868
H	-1.085510	1.635042	-1.035702
H	-3.646131	-0.828302	0.457225
O	2.390364	-1.977281	0.575065
H	2.740858	-2.571941	-0.088934
O	0.468343	0.480048	-1.767311
H	0.771690	0.420536	-2.674153
H	1.263395	0.674024	-1.204328
O	2.394415	0.781328	0.021640
H	1.817093	1.074116	0.740423
H	2.590753	-0.149518	0.238386
O	-0.083781	0.985540	1.611352
H	-0.710263	1.425197	0.977984
H	-0.340756	1.252496	2.494930

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	0.975793
O1	H3	0.976095
H4	O11	0.972205
O5	H6	0.975450
O5	H9	0.967716
O7	H8	0.972021
O7	H10	0.958159
O11	H12	0.957790
O13	H15	0.993320
O13	H14	0.958083
O16	H17	0.967303
O16	H18	0.975706
O19	H20	0.993445
O19	H21	0.958129

Total SCF energy

	Value	Units
Total Energy	-533.96792942	Eh
Nuclear Repulsion	394.16963731	Eh
Electronic Energy	-928.13756673	Eh
One Electron Energy	-1521.28176528	Eh
Two Electron Energy	593.14419855	Eh
Potential Energy	-1064.70585626	Eh
Kinetic Energy	530.73792685	Eh
Virial Ratio	2.00608587

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.20266	0.02502	-0.17764
y	-0.74087	0.08270	-0.65818
z	0.07599	-0.00963	0.06637
μ [Debye]			1.74101

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96792942	Eh
Dispersion correction	-0.0077435	Eh
Final Single Point Energy	-533.91493902	Eh
Nuclear Repulsion	394.16963731	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF9_orca
O	-0.374322	-1.411744	0.156335
H	-0.132094	-0.932840	-0.658618
H	-0.304442	-0.719257	0.840688
H	1.423246	-2.027905	0.489608
O	-1.697790	1.819145	-0.309277
H	-2.339912	1.085818	-0.346878
O	-3.083332	-0.628600	-0.292072
H	-2.263607	-1.130677	-0.147868
H	-1.085510	1.635042	-1.035702
H	-3.646131	-0.828302	0.457225
O	2.390364	-1.977281	0.575065
H	2.740858	-2.571941	-0.088934
O	0.468343	0.480048	-1.767311
H	0.771690	0.420536	-2.674153
H	1.263395	0.674024	-1.204328
O	2.394415	0.781328	0.021640
H	1.817093	1.074116	0.740423
H	2.590753	-0.149518	0.238386
O	-0.083781	0.985540	1.611352
H	-0.710263	1.425197	0.977984
H	-0.340756	1.252496	2.494930

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	0.975793
O1	H3	0.976095
H4	O11	0.972205
O5	H6	0.975450
O5	H9	0.967716
O7	H8	0.972021
O7	H10	0.958159
O11	H12	0.957790
O13	H15	0.993320
O13	H14	0.958083
O16	H17	0.967303
O16	H18	0.975706
O19	H20	0.993445
O19	H21	0.958129

Total SCF energy

	Value	Units
Total Energy	-533.96791936	Eh
Nuclear Repulsion	394.16963731	Eh
Electronic Energy	-928.13755667	Eh
One Electron Energy	-1521.28128699	Eh
Two Electron Energy	593.14373032	Eh
Potential Energy	-1064.70522998	Eh
Kinetic Energy	530.73731062	Eh
Virial Ratio	2.00608702

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.20266	0.02500	-0.17766
y	-0.74087	0.08277	-0.65810
z	0.07599	-0.00957	0.06643
μ [Debye]			1.74084

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96791936	Eh
Dispersion correction	-0.0077435	Eh
Final Single Point Energy	-533.91492897	Eh
Nuclear Repulsion	394.16963731	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

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