/7H2O/7H2O-solo/gas CONF47

Title:	/7H2O/7H2O-solo/gas CONF47_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496273
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 )
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 CONF47_orca
O	-0.553803	0.114716	-1.982975
H	-0.613143	-0.010836	-2.929583
H	-0.145250	-0.697090	-1.614997
H	2.302656	0.427512	-0.062860
O	-1.101028	-1.172147	1.546102
H	-1.859890	-0.903158	0.997512
O	-2.774575	0.284859	-0.190789
H	-2.137095	0.285549	-0.922217
H	-0.480537	-1.574212	0.922096
H	-2.571417	1.084896	0.304005
O	2.761514	-0.454808	-0.002574
H	3.523526	-0.397259	-0.580431
O	0.695659	-1.893024	-0.658446
H	1.553420	-1.452444	-0.402876
H	0.900127	-2.805827	-0.877431
O	1.320539	1.722647	-0.283513
H	0.729754	1.724860	0.502634
H	0.738707	1.480100	-1.014916
O	-0.414094	1.401247	1.767409
H	-0.593629	0.428689	1.792996
H	-0.175560	1.653230	2.662120

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	0.956740
O1	H3	0.980486
H4	O11	0.996330
O5	H9	0.967496
O5	H6	0.974257
O7	H8	0.970241
O7	H10	0.962369
O11	H12	0.958067
O13	H14	0.997587
O13	H15	0.960714
O16	H18	0.965561
O16	H17	0.983392
O19	H21	0.959636
O19	H20	0.989321

Total SCF energy

	Value	Units
Total Energy	-533.96630639	Eh
Nuclear Repulsion	394.70997389	Eh
Electronic Energy	-928.67628028	Eh
One Electron Energy	-1522.59656323	Eh
Two Electron Energy	593.92028295	Eh
Potential Energy	-1064.73198005	Eh
Kinetic Energy	530.76567366	Eh
Virial Ratio	2.00603022

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.08477	-0.07813	1.00665
y	-0.63506	0.00852	-0.62654
z	-1.34374	0.08619	-1.25755
μ [Debye]			4.39321

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96630639	Eh
Dispersion correction	-0.00750169	Eh
Final Single Point Energy	-533.91558255	Eh
Nuclear Repulsion	394.70997389	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF47_orca
O	-0.555763	0.113644	-1.981055
H	-0.620907	-0.009425	-2.928911
H	-0.134358	-0.694018	-1.618910
H	2.302560	0.427419	-0.060972
O	-1.103901	-1.168335	1.546631
H	-1.862094	-0.904547	0.994587
O	-2.775752	0.284953	-0.192110
H	-2.134121	0.285941	-0.919817
H	-0.481541	-1.572266	0.925082
H	-2.575166	1.083890	0.303336
O	2.761841	-0.455301	-0.001820
H	3.524121	-0.395994	-0.579450
O	0.695985	-1.896523	-0.655673
H	1.553947	-1.449548	-0.409406
H	0.899886	-2.806396	-0.878113
O	1.320288	1.722305	-0.285014
H	0.733675	1.723345	0.503656
H	0.736460	1.472185	-1.012372
O	-0.415488	1.403625	1.769316
H	-0.584992	0.429254	1.788666
H	-0.178798	1.653292	2.663616

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	0.958030
O1	H3	0.980331
H4	O11	0.996811
O5	H9	0.967892
O5	H6	0.974266
O7	H8	0.970180
O7	H10	0.961250
O11	H12	0.958251
O13	H14	0.998265
O13	H15	0.958605
O16	H18	0.965642
O16	H17	0.982912
O19	H21	0.958190
O19	H20	0.989194

Total SCF energy

	Value	Units
Total Energy	-533.96632560	Eh
Nuclear Repulsion	394.65999633	Eh
Electronic Energy	-928.62632193	Eh
One Electron Energy	-1522.48336960	Eh
Two Electron Energy	593.85704768	Eh
Potential Energy	-1064.73592255	Eh
Kinetic Energy	530.76959695	Eh
Virial Ratio	2.00602282

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.10226	-0.08075	1.02150
y	-0.63726	0.00846	-0.62880
z	-1.35638	0.08751	-1.26887
μ [Debye]			4.43826

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.9663256	Eh
Dispersion correction	-0.00750276	Eh
Final Single Point Energy	-533.91560811	Eh
Nuclear Repulsion	394.65999633	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF47_orca
O	-0.548791	0.118616	-1.978984
H	-0.630683	-0.007132	-2.926447
H	-0.139640	-0.695728	-1.619008
H	2.304547	0.427131	-0.061267
O	-1.102136	-1.166217	1.545545
H	-1.860981	-0.900230	0.995373
O	-2.776014	0.283574	-0.196584
H	-2.126983	0.286223	-0.917850
H	-0.482775	-1.570936	0.921181
H	-2.580402	1.080609	0.302292
O	2.763523	-0.456198	-0.002676
H	3.525155	-0.396202	-0.581359
O	0.700792	-1.898455	-0.660820
H	1.554617	-1.450872	-0.400201
H	0.902751	-2.807212	-0.881913
O	1.320193	1.718922	-0.287992
H	0.736552	1.725231	0.502097
H	0.733202	1.464950	-1.011700
O	-0.410599	1.403823	1.771960
H	-0.593867	0.432286	1.792854
H	-0.182581	1.655318	2.666767

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	0.959273
O1	H3	0.979869
H4	O11	0.997177
O5	H9	0.968109
O5	H6	0.974312
O7	H8	0.970295
O7	H10	0.960420
O11	H12	0.958414
O13	H14	0.998634
O13	H15	0.956822
O16	H18	0.965823
O16	H17	0.982302
O19	H21	0.957038
O19	H20	0.988892

Total SCF energy

	Value	Units
Total Energy	-533.96634588	Eh
Nuclear Repulsion	394.67202912	Eh
Electronic Energy	-928.63837500	Eh
One Electron Energy	-1522.50495030	Eh
Two Electron Energy	593.86657531	Eh
Potential Energy	-1064.73898531	Eh
Kinetic Energy	530.77263943	Eh
Virial Ratio	2.00601709

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.05291	-0.07167	0.98125
y	-0.63650	0.00816	-0.62834
z	-1.33185	0.07851	-1.25333
μ [Debye]			4.34975

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96634588	Eh
Dispersion correction	-0.00750274	Eh
Final Single Point Energy	-533.91561269	Eh
Nuclear Repulsion	394.67202912	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF47_orca
O	-0.550390	0.117433	-1.978223
H	-0.630805	-0.006194	-2.925363
H	-0.139258	-0.696599	-1.619480
H	2.304620	0.426712	-0.062142
O	-1.102143	-1.166018	1.545489
H	-1.861063	-0.900832	0.995014
O	-2.775252	0.282741	-0.196181
H	-2.127186	0.286809	-0.918308
H	-0.482564	-1.571195	0.921861
H	-2.582275	1.081748	0.301479
O	2.763419	-0.456418	-0.001459
H	3.525380	-0.397383	-0.579729
O	0.701433	-1.897731	-0.659587
H	1.557574	-1.451275	-0.405707
H	0.901360	-2.807618	-0.881720
O	1.320392	1.718272	-0.287406
H	0.735198	1.726626	0.501545
H	0.734254	1.465867	-1.012379
O	-0.411625	1.404192	1.772530
H	-0.592021	0.432125	1.793346
H	-0.183169	1.656239	2.667687

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	0.958553
O1	H3	0.979987
H4	O11	0.997044
O5	H9	0.967966
O5	H6	0.974323
O7	H8	0.970296
O7	H10	0.960894
O11	H12	0.958366
O13	H14	0.998376
O13	H15	0.957710
O16	H18	0.965843
O16	H17	0.982327
O19	H21	0.957615
O19	H20	0.988883

Total SCF energy

	Value	Units
Total Energy	-533.96636053	Eh
Nuclear Repulsion	394.68584796	Eh
Electronic Energy	-928.65220849	Eh
One Electron Energy	-1522.54227595	Eh
Two Electron Energy	593.89006746	Eh
Potential Energy	-1064.73837564	Eh
Kinetic Energy	530.77201512	Eh
Virial Ratio	2.00601830

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.05575	-0.07191	0.98384
y	-0.63252	0.00827	-0.62424
z	-1.34361	0.08064	-1.26297
μ [Debye]			4.36770

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96636053	Eh
Dispersion correction	-0.0075012	Eh
Final Single Point Energy	-533.91562551	Eh
Nuclear Repulsion	394.68584796	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF47_orca
O	-0.554794	0.115820	-1.977730
H	-0.633438	-0.004724	-2.924436
H	-0.135370	-0.695332	-1.621242
H	2.303564	0.424914	-0.059835
O	-1.102756	-1.165294	1.545367
H	-1.859880	-0.900511	0.992200
O	-2.776130	0.281838	-0.196784
H	-2.126604	0.285890	-0.917761
H	-0.479774	-1.568741	0.924272
H	-2.585701	1.082430	0.300379
O	2.763645	-0.457695	-0.001580
H	3.524495	-0.397088	-0.581064
O	0.702178	-1.897146	-0.661685
H	1.558518	-1.453170	-0.404258
H	0.901189	-2.808636	-0.882881
O	1.321411	1.717756	-0.286877
H	0.737156	1.725315	0.502883
H	0.735066	1.464948	-1.011606
O	-0.415575	1.406562	1.773356
H	-0.586369	0.432559	1.791579
H	-0.184954	1.657805	2.668971

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	0.957584
O1	H3	0.980290
H4	O11	0.997029
O5	H9	0.967799
O5	H6	0.974341
O7	H8	0.970417
O7	H10	0.961448
O11	H12	0.958315
O13	H14	0.998349
O13	H15	0.958826
O16	H18	0.965891
O16	H17	0.982411
O19	H21	0.958350
O19	H20	0.989032

Total SCF energy

	Value	Units
Total Energy	-533.96634063	Eh
Nuclear Repulsion	394.61607490	Eh
Electronic Energy	-928.58241553	Eh
One Electron Energy	-1522.39933774	Eh
Two Electron Energy	593.81692222	Eh
Potential Energy	-1064.73424568	Eh
Kinetic Energy	530.76790505	Eh
Virial Ratio	2.00602605

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.07536	-0.07475	1.00061
y	-0.63095	0.00916	-0.62179
z	-1.34087	0.07838	-1.26249
μ [Debye]			4.38910

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96634063	Eh
Dispersion correction	-0.00750043	Eh
Final Single Point Energy	-533.91562506	Eh
Nuclear Repulsion	394.6160749	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF47_orca
O	-0.553320	0.116639	-1.976788
H	-0.635533	-0.004828	-2.923578
H	-0.136397	-0.695758	-1.620393
H	2.304128	0.424426	-0.060250
O	-1.101720	-1.164572	1.545057
H	-1.859586	-0.899281	0.993085
O	-2.775969	0.280969	-0.197425
H	-2.125586	0.285297	-0.917696
H	-0.480250	-1.568736	0.922919
H	-2.586330	1.081238	0.299963
O	2.764152	-0.458188	-0.000787
H	3.525620	-0.397728	-0.579519
O	0.702605	-1.897849	-0.661768
H	1.559847	-1.452289	-0.409557
H	0.901197	-2.808675	-0.883590
O	1.321487	1.716886	-0.287067
H	0.737569	1.725654	0.502738
H	0.734657	1.463682	-1.011242
O	-0.414135	1.407216	1.773930
H	-0.591074	0.434479	1.793707
H	-0.185484	1.658917	2.669525

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	0.958084
O1	H3	0.980220
H4	O11	0.997078
O5	H9	0.967796
O5	H6	0.974378
O7	H8	0.970467
O7	H10	0.961139
O11	H12	0.958342
O13	H14	0.998498
O13	H15	0.958252
O16	H18	0.965873
O16	H17	0.982257
O19	H21	0.957980
O19	H20	0.988896

Total SCF energy

	Value	Units
Total Energy	-533.96636060	Eh
Nuclear Repulsion	394.63167787	Eh
Electronic Energy	-928.59803847	Eh
One Electron Energy	-1522.43155721	Eh
Two Electron Energy	593.83351874	Eh
Potential Energy	-1064.73630002	Eh
Kinetic Energy	530.76993942	Eh
Virial Ratio	2.00602223

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.06258	-0.07214	0.99044
y	-0.62910	0.00868	-0.62042
z	-1.34359	0.07851	-1.26508
μ [Debye]			4.37774

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.9663606	Eh
Dispersion correction	-0.00750016	Eh
Final Single Point Energy	-533.91563089	Eh
Nuclear Repulsion	394.63167787	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF47_orca
O	-0.552549	0.117304	-1.976079
H	-0.636358	-0.004158	-2.922997
H	-0.138768	-0.696739	-1.619984
H	2.305245	0.423995	-0.061164
O	-1.101198	-1.163382	1.544643
H	-1.860081	-0.900254	0.992979
O	-2.774998	0.279685	-0.197116
H	-2.125445	0.284891	-0.918129
H	-0.480262	-1.568677	0.922614
H	-2.587162	1.081069	0.298834
O	2.764711	-0.458835	-0.000907
H	3.526323	-0.398983	-0.579520
O	0.703167	-1.897691	-0.663860
H	1.559553	-1.452934	-0.407310
H	0.901788	-2.808383	-0.884751
O	1.321369	1.715760	-0.286002
H	0.736054	1.727046	0.502623
H	0.734885	1.464232	-1.010978
O	-0.414590	1.408377	1.774541
H	-0.590100	0.435463	1.793897
H	-0.185707	1.659714	2.669934

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	0.958348
O1	H3	0.980145
H4	O11	0.997060
O5	H9	0.967856
O5	H6	0.974409
O7	H8	0.970467
O7	H10	0.960971
O11	H12	0.958347
O13	H14	0.998511
O13	H15	0.957916
O16	H18	0.965826
O16	H17	0.982166
O19	H21	0.957751
O19	H20	0.988807

Total SCF energy

	Value	Units
Total Energy	-533.96636234	Eh
Nuclear Repulsion	394.65687694	Eh
Electronic Energy	-928.62323928	Eh
One Electron Energy	-1522.48760123	Eh
Two Electron Energy	593.86436195	Eh
Potential Energy	-1064.73766777	Eh
Kinetic Energy	530.77130543	Eh
Virial Ratio	2.00601965

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.05555	-0.07128	0.98427
y	-0.62939	0.00897	-0.62042
z	-1.34376	0.07884	-1.26492
μ [Debye]			4.36844

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96636234	Eh
Dispersion correction	-0.00749979	Eh
Final Single Point Energy	-533.91563147	Eh
Nuclear Repulsion	394.65687694	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF47_orca
O	-0.552549	0.117304	-1.976079
H	-0.636358	-0.004158	-2.922997
H	-0.138768	-0.696739	-1.619984
H	2.305245	0.423995	-0.061164
O	-1.101198	-1.163382	1.544643
H	-1.860081	-0.900254	0.992979
O	-2.774998	0.279685	-0.197116
H	-2.125445	0.284891	-0.918129
H	-0.480262	-1.568677	0.922614
H	-2.587162	1.081069	0.298834
O	2.764711	-0.458835	-0.000907
H	3.526323	-0.398983	-0.579520
O	0.703167	-1.897691	-0.663860
H	1.559553	-1.452934	-0.407310
H	0.901788	-2.808383	-0.884751
O	1.321369	1.715760	-0.286002
H	0.736054	1.727046	0.502623
H	0.734885	1.464232	-1.010978
O	-0.414590	1.408377	1.774541
H	-0.590100	0.435463	1.793897
H	-0.185707	1.659714	2.669934

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	0.958348
O1	H3	0.980145
H4	O11	0.997060
O5	H9	0.967856
O5	H6	0.974409
O7	H8	0.970467
O7	H10	0.960971
O11	H12	0.958347
O13	H14	0.998511
O13	H15	0.957916
O16	H18	0.965826
O16	H17	0.982166
O19	H21	0.957751
O19	H20	0.988807

Total SCF energy

	Value	Units
Total Energy	-533.96637122	Eh
Nuclear Repulsion	394.65687694	Eh
Electronic Energy	-928.62324817	Eh
One Electron Energy	-1522.48797287	Eh
Two Electron Energy	593.86472471	Eh
Potential Energy	-1064.73822466	Eh
Kinetic Energy	530.77185344	Eh
Virial Ratio	2.00601863

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.05555	-0.07122	0.98433
y	-0.62939	0.00898	-0.62041
z	-1.34376	0.07885	-1.26490
μ [Debye]			4.36849

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96637122	Eh
Dispersion correction	-0.00749979	Eh
Final Single Point Energy	-533.91564035	Eh
Nuclear Repulsion	394.65687694	Eh

Report data

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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

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges