/7H2O/7H2O-solo/gas CONF27

Title:	/7H2O/7H2O-solo/gas CONF27_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496233
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 CONF27_orca
O	-0.739000	0.945274	-1.689483
H	-0.371951	1.389487	-0.871424
H	-1.234404	1.610526	-2.169945
H	3.075720	-0.569619	0.318387
O	0.172277	-2.061534	1.237619
H	-0.035754	-1.601669	2.055252
O	-2.124029	-0.941530	0.091196
H	-1.801291	-0.431092	-0.665170
H	0.905646	-1.552585	0.853127
H	-1.394716	-1.550660	0.312745
O	2.157295	-0.352234	0.148402
H	2.040170	-0.368138	-0.831623
O	1.576385	-0.231928	-2.462000
H	2.072937	0.416720	-2.963439
H	0.680493	0.151008	-2.347417
O	-1.445089	0.596889	2.151915
H	-2.172802	1.004441	2.623199
H	-1.844722	0.052969	1.427305
O	0.287641	1.886780	0.518014
H	1.077442	1.332551	0.589262
H	-0.317894	1.549937	1.214156

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	1.000635
O1	H3	0.958556
H4	O11	0.958987
O5	H6	0.960873
O5	H9	0.971953
O7	H10	0.975716
O7	H8	0.967882
O11	H12	0.987127
O13	H14	0.958514
O13	H15	0.981016
O16	H18	0.990260
O16	H17	0.958005
O19	H20	0.967487
O19	H21	0.982217

Total SCF energy

	Value	Units
Total Energy	-533.96751322	Eh
Nuclear Repulsion	394.02639041	Eh
Electronic Energy	-927.99390363	Eh
One Electron Energy	-1521.20567207	Eh
Two Electron Energy	593.21176844	Eh
Potential Energy	-1064.73385175	Eh
Kinetic Energy	530.76633854	Eh
Virial Ratio	2.00603123

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.75571	0.01332	0.76903
y	1.45700	-0.16277	1.29423
z	-0.37199	-0.09234	-0.46433
μ [Debye]			4.00447

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96751322	Eh
Dispersion correction	-0.00751005	Eh
Final Single Point Energy	-533.91604387	Eh
Nuclear Repulsion	394.02639041	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF27_orca
O	-0.735384	0.948611	-1.694536
H	-0.395543	1.385651	-0.859329
H	-1.236359	1.610884	-2.173445
H	3.074506	-0.573323	0.321677
O	0.173528	-2.060506	1.233740
H	-0.033526	-1.606584	2.054741
O	-2.125106	-0.940506	0.090904
H	-1.799455	-0.429095	-0.663480
H	0.907894	-1.549911	0.853407
H	-1.395046	-1.547174	0.316907
O	2.158537	-0.350819	0.149365
H	2.041710	-0.367309	-0.830574
O	1.579148	-0.231153	-2.460234
H	2.073783	0.421028	-2.958940
H	0.680666	0.146762	-2.349914
O	-1.444341	0.597715	2.151093
H	-2.171524	1.006407	2.621864
H	-1.843307	0.055026	1.424990
O	0.292558	1.884324	0.515347
H	1.078460	1.324342	0.586413
H	-0.316860	1.551235	1.210085

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	1.002031
O1	H3	0.958611
H4	O11	0.958227
O5	H6	0.960708
O5	H9	0.971933
O7	H10	0.975762
O7	H8	0.967825
O11	H12	0.987016
O13	H14	0.958494
O13	H15	0.980949
O16	H18	0.990409
O16	H17	0.957836
O19	H20	0.967612
O19	H21	0.982344

Total SCF energy

	Value	Units
Total Energy	-533.96750163	Eh
Nuclear Repulsion	394.05508463	Eh
Electronic Energy	-928.02258626	Eh
One Electron Energy	-1521.25466043	Eh
Two Electron Energy	593.23207416	Eh
Potential Energy	-1064.73310399	Eh
Kinetic Energy	530.76560235	Eh
Virial Ratio	2.00603261

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.72209	0.02648	0.74857
y	1.44215	-0.16358	1.27857
z	-0.34706	-0.09685	-0.44391
μ [Debye]			3.93131

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96750163	Eh
Dispersion correction	-0.00751356	Eh
Final Single Point Energy	-533.91600887	Eh
Nuclear Repulsion	394.05508463	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF27_orca
O	-0.738854	0.947051	-1.692314
H	-0.384267	1.387873	-0.865797
H	-1.237385	1.610247	-2.172490
H	3.073961	-0.573566	0.322280
O	0.173410	-2.060245	1.232978
H	-0.032437	-1.607464	2.054901
O	-2.124867	-0.940496	0.091633
H	-1.800529	-0.430034	-0.663907
H	0.907543	-1.549397	0.852448
H	-1.394551	-1.547281	0.316632
O	2.158187	-0.350780	0.149532
H	2.041594	-0.366301	-0.830499
O	1.578057	-0.231235	-2.459879
H	2.073242	0.421534	-2.957311
H	0.679938	0.147453	-2.349140
O	-1.445103	0.597951	2.151445
H	-2.172154	1.007146	2.621918
H	-1.844017	0.054586	1.425860
O	0.291364	1.883825	0.515482
H	1.078043	1.324695	0.585537
H	-0.316841	1.550044	1.210772

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	1.001592
O1	H3	0.958609
H4	O11	0.958184
O5	H6	0.960698
O5	H9	0.971967
O7	H10	0.975794
O7	H8	0.967785
O11	H12	0.987064
O13	H14	0.958517
O13	H15	0.980962
O16	H18	0.990379
O16	H17	0.957804
O19	H20	0.967677
O19	H21	0.982218

Total SCF energy

	Value	Units
Total Energy	-533.96757117	Eh
Nuclear Repulsion	394.10227314	Eh
Electronic Energy	-928.06984431	Eh
One Electron Energy	-1521.35240092	Eh
Two Electron Energy	593.28255661	Eh
Potential Energy	-1064.73423089	Eh
Kinetic Energy	530.76665972	Eh
Virial Ratio	2.00603073

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.73893	0.02347	0.76240
y	1.44614	-0.16423	1.28191
z	-0.35504	-0.09617	-0.45121
μ [Debye]			3.96074

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96757117	Eh
Dispersion correction	-0.00751444	Eh
Final Single Point Energy	-533.91605909	Eh
Nuclear Repulsion	394.10227314	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF27_orca
O	-0.741982	0.945210	-1.691699
H	-0.377182	1.388573	-0.871003
H	-1.240443	1.608363	-2.171922
H	3.072899	-0.573654	0.324178
O	0.173975	-2.060672	1.231225
H	-0.029893	-1.609619	2.054600
O	-2.123403	-0.940630	0.093920
H	-1.803052	-0.429789	-0.663161
H	0.905287	-1.547392	0.848132
H	-1.391672	-1.547521	0.314569
O	2.157305	-0.350131	0.150073
H	2.040134	-0.368793	-0.830000
O	1.578551	-0.230273	-2.458767
H	2.073358	0.425553	-2.952688
H	0.680142	0.147376	-2.347438
O	-1.446101	0.599991	2.151907
H	-2.172856	1.010857	2.621375
H	-1.845228	0.054963	1.427712
O	0.290752	1.881239	0.513957
H	1.078637	1.323597	0.583398
H	-0.314906	1.548365	1.211713

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	1.001595
O1	H3	0.958566
H4	O11	0.958430
O5	H6	0.960707
O5	H9	0.972129
O7	H10	0.975927
O7	H8	0.967861
O11	H12	0.987229
O13	H14	0.958593
O13	H15	0.980893
O16	H18	0.990362
O16	H17	0.957802
O19	H20	0.967755
O19	H21	0.982085

Total SCF energy

	Value	Units
Total Energy	-533.96761980	Eh
Nuclear Repulsion	394.19351666	Eh
Electronic Energy	-928.16113647	Eh
One Electron Energy	-1521.53897637	Eh
Two Electron Energy	593.37783991	Eh
Potential Energy	-1064.73421412	Eh
Kinetic Energy	530.76659431	Eh
Virial Ratio	2.00603095

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.74665	0.02372	0.77038
y	1.44948	-0.16530	1.28419
z	-0.35939	-0.09587	-0.45525
μ [Debye]			3.97844

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.9676198	Eh
Dispersion correction	-0.00751783	Eh
Final Single Point Energy	-533.91606735	Eh
Nuclear Repulsion	394.19351666	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF27_orca
O	-0.742749	0.944749	-1.691803
H	-0.378336	1.387938	-0.870844
H	-1.241176	1.607773	-2.172225
H	3.072220	-0.574092	0.325890
O	0.174069	-2.060944	1.228530
H	-0.030189	-1.612786	2.053417
O	-2.124332	-0.939664	0.094226
H	-1.801889	-0.429937	-0.662660
H	0.907362	-1.547799	0.849114
H	-1.393268	-1.546336	0.317867
O	2.156651	-0.352033	0.149976
H	2.042934	-0.363721	-0.830639
O	1.578370	-0.230069	-2.458192
H	2.073507	0.426581	-2.950718
H	0.679808	0.147415	-2.347709
O	-1.445885	0.600942	2.152093
H	-2.172814	1.012617	2.620593
H	-1.844584	0.055080	1.428216
O	0.291619	1.880390	0.512761
H	1.078451	1.321232	0.582507
H	-0.315464	1.548285	1.209683

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	1.001592
O1	H3	0.958559
H4	O11	0.958396
O5	H6	0.960732
O5	H9	0.972107
O7	H10	0.975972
O7	H8	0.967816
O11	H12	0.987256
O13	H14	0.958609
O13	H15	0.980874
O16	H18	0.990416
O16	H17	0.957807
O19	H20	0.967795
O19	H21	0.982112

Total SCF energy

	Value	Units
Total Energy	-533.96764463	Eh
Nuclear Repulsion	394.23179544	Eh
Electronic Energy	-928.19944007	Eh
One Electron Energy	-1521.61525111	Eh
Two Electron Energy	593.41581104	Eh
Potential Energy	-1064.73520964	Eh
Kinetic Energy	530.76756501	Eh
Virial Ratio	2.00602915

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.75002	0.02466	0.77469
y	1.45289	-0.16659	1.28631
z	-0.35183	-0.09837	-0.45020
μ [Debye]			3.98455

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96764463	Eh
Dispersion correction	-0.00751884	Eh
Final Single Point Energy	-533.91606758	Eh
Nuclear Repulsion	394.23179544	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF27_orca
O	-0.742749	0.944749	-1.691803
H	-0.378336	1.387938	-0.870844
H	-1.241176	1.607773	-2.172225
H	3.072220	-0.574092	0.325890
O	0.174069	-2.060944	1.228530
H	-0.030189	-1.612786	2.053417
O	-2.124332	-0.939664	0.094226
H	-1.801889	-0.429937	-0.662660
H	0.907362	-1.547799	0.849114
H	-1.393268	-1.546336	0.317867
O	2.156651	-0.352033	0.149976
H	2.042934	-0.363721	-0.830639
O	1.578370	-0.230069	-2.458192
H	2.073507	0.426581	-2.950718
H	0.679808	0.147415	-2.347709
O	-1.445885	0.600942	2.152093
H	-2.172814	1.012617	2.620593
H	-1.844584	0.055080	1.428216
O	0.291619	1.880390	0.512761
H	1.078451	1.321232	0.582507
H	-0.315464	1.548285	1.209683

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	1.001592
O1	H3	0.958559
H4	O11	0.958396
O5	H6	0.960732
O5	H9	0.972107
O7	H10	0.975972
O7	H8	0.967816
O11	H12	0.987256
O13	H14	0.958609
O13	H15	0.980874
O16	H18	0.990416
O16	H17	0.957807
O19	H20	0.967795
O19	H21	0.982112

Total SCF energy

	Value	Units
Total Energy	-533.96764130	Eh
Nuclear Repulsion	394.23179544	Eh
Electronic Energy	-928.19943674	Eh
One Electron Energy	-1521.61501507	Eh
Two Electron Energy	593.41557833	Eh
Potential Energy	-1064.73500914	Eh
Kinetic Energy	530.76736784	Eh
Virial Ratio	2.00602952

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.75002	0.02465	0.77467
y	1.45289	-0.16666	1.28623
z	-0.35183	-0.09845	-0.45028
μ [Debye]			3.98442

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.9676413	Eh
Dispersion correction	-0.00751884	Eh
Final Single Point Energy	-533.91606424	Eh
Nuclear Repulsion	394.23179544	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