/7H2O/7H2O-solo/gas CONF26

Title:	/7H2O/7H2O-solo/gas CONF26_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496231
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 )

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF26_orca
O	-0.564582	0.224313	-2.074244
H	-0.036198	-0.595165	-2.180251
H	0.028296	0.836304	-1.610199
H	1.800839	-0.178323	0.274872
O	-0.898097	-0.462496	1.841450
H	-1.503447	-0.457245	1.040683
O	-2.353074	-0.401848	-0.293564
H	-1.712346	-0.173392	-1.030093
H	-1.329678	-0.999906	2.508202
H	-3.030251	0.276606	-0.318002
O	1.650285	-1.086699	0.570075
H	0.830445	-1.031145	1.083648
O	0.933289	-2.063598	-1.887141
H	1.274195	-1.836525	-0.996065
H	0.370626	-2.829136	-1.758291
O	1.219782	1.679630	-0.340312
H	0.775625	1.950826	0.495207
H	1.756592	2.421000	-0.623702
O	0.023601	2.070131	2.039545
H	0.676414	2.085708	2.741941
H	-0.395144	1.184327	2.094338

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	H3	0.970245
O1	H2	0.980801
H4	O11	0.966932
O5	H6	1.003845
O5	H9	0.958973
O7	H8	1.002596
O7	H10	0.958888
O11	H12	0.969010
O13	H14	0.980712
O13	H15	0.958770
O16	H17	0.984335
O16	H18	0.958178
O19	H21	0.981325
O19	H20	0.959045

Total SCF energy

	Value	Units
Total Energy	-533.96706398	Eh
Nuclear Repulsion	391.89335386	Eh
Electronic Energy	-925.86041784	Eh
One Electron Energy	-1516.97926629	Eh
Two Electron Energy	591.11884845	Eh
Potential Energy	-1064.74555342	Eh
Kinetic Energy	530.77848944	Eh
Virial Ratio	2.00600735

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.42986	0.01996	-0.40990
y	0.61184	-0.00524	0.60660
z	1.67360	-0.13726	1.53635
μ [Debye]			4.32580

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96706398	Eh
Dispersion correction	-0.0073684	Eh
Final Single Point Energy	-533.91654783	Eh
Nuclear Repulsion	391.89335386	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF26_orca
O	-0.565103	0.225429	-2.073322
H	-0.038589	-0.594980	-2.182442
H	0.029780	0.834509	-1.607919
H	1.794610	-0.175396	0.271438
O	-0.901691	-0.463861	1.844836
H	-1.509093	-0.455514	1.045470
O	-2.351419	-0.404546	-0.292065
H	-1.710122	-0.175676	-1.028419
H	-1.330286	-1.001494	2.512728
H	-3.029671	0.272419	-0.318406
O	1.648643	-1.084413	0.567375
H	0.828499	-1.032246	1.080470
O	0.937656	-2.063122	-1.888611
H	1.271998	-1.835968	-0.994749
H	0.373160	-2.827410	-1.764817
O	1.222407	1.679227	-0.339766
H	0.781923	1.950367	0.497834
H	1.762623	2.417531	-0.624144
O	0.023868	2.071938	2.037279
H	0.675722	2.088646	2.740305
H	-0.397747	1.187927	2.095022

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	H3	0.970291
O1	H2	0.980915
H4	O11	0.967056
O5	H6	1.003988
O5	H9	0.958552
O7	H8	1.002926
O7	H10	0.958646
O11	H12	0.968826
O13	H14	0.981006
O13	H15	0.958184
O16	H17	0.984437
O16	H18	0.958017
O19	H21	0.981106
O19	H20	0.958873

Total SCF energy

	Value	Units
Total Energy	-533.96706863	Eh
Nuclear Repulsion	391.86021552	Eh
Electronic Energy	-925.82728415	Eh
One Electron Energy	-1516.91092254	Eh
Two Electron Energy	591.08363839	Eh
Potential Energy	-1064.74672616	Eh
Kinetic Energy	530.77965753	Eh
Virial Ratio	2.00600515

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.43775	0.02202	-0.41573
y	0.60880	0.00130	0.61009
z	1.67381	-0.13654	1.53727
μ [Debye]			4.33467

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96706863	Eh
Dispersion correction	-0.00736737	Eh
Final Single Point Energy	-533.91655713	Eh
Nuclear Repulsion	391.86021552	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF26_orca
O	-0.565456	0.227502	-2.070140
H	-0.037395	-0.590795	-2.186472
H	0.030736	0.834964	-1.604029
H	1.783791	-0.171809	0.265860
O	-0.912042	-0.461768	1.853835
H	-1.514872	-0.466650	1.050672
O	-2.348887	-0.409360	-0.289203
H	-1.706406	-0.177094	-1.024095
H	-1.331723	-1.003111	2.523772
H	-3.029204	0.265136	-0.317000
O	1.639885	-1.082078	0.560260
H	0.822446	-1.031461	1.077222
O	0.942085	-2.062022	-1.893568
H	1.274093	-1.833201	-0.998635
H	0.378852	-2.826918	-1.773062
O	1.231396	1.674197	-0.336059
H	0.783795	1.949613	0.496685
H	1.775128	2.408803	-0.622756
O	0.026318	2.077297	2.032413
H	0.675822	2.095147	2.737335
H	-0.401204	1.196979	2.095063

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	H3	0.970420
O1	H2	0.980812
H4	O11	0.967455
O5	H6	1.004240
O5	H9	0.958123
O7	H8	1.003392
O7	H10	0.958409
O11	H12	0.968513
O13	H14	0.981577
O13	H15	0.957507
O16	H17	0.984715
O16	H18	0.957855
O19	H21	0.980643
O19	H20	0.958691

Total SCF energy

	Value	Units
Total Energy	-533.96709035	Eh
Nuclear Repulsion	391.85112989	Eh
Electronic Energy	-925.81822024	Eh
One Electron Energy	-1516.89930472	Eh
Two Electron Energy	591.08108448	Eh
Potential Energy	-1064.74749966	Eh
Kinetic Energy	530.78040932	Eh
Virial Ratio	2.00600377

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.43511	0.02391	-0.41119
y	0.60102	0.01371	0.61473
z	1.66928	-0.13471	1.53457
μ [Debye]			4.32993

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96709035	Eh
Dispersion correction	-0.00736685	Eh
Final Single Point Energy	-533.91656181	Eh
Nuclear Repulsion	391.85112989	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF26_orca
O	-0.565594	0.227416	-2.068667
H	-0.035067	-0.588856	-2.185579
H	0.029810	0.837265	-1.604913
H	1.781857	-0.171005	0.266045
O	-0.911768	-0.461429	1.855644
H	-1.517110	-0.459591	1.054625
O	-2.348225	-0.412920	-0.288161
H	-1.705691	-0.179457	-1.022319
H	-1.333353	-1.001830	2.525607
H	-3.031276	0.259186	-0.318058
O	1.636289	-1.082021	0.557893
H	0.820993	-1.031165	1.078369
O	0.941907	-2.060339	-1.896989
H	1.274486	-1.831780	-1.002357
H	0.381557	-2.828173	-1.776520
O	1.230748	1.672207	-0.335779
H	0.786408	1.950048	0.497932
H	1.780606	2.402890	-0.621497
O	0.025426	2.078080	2.031376
H	0.674705	2.098047	2.736734
H	-0.399557	1.196800	2.094708

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	H3	0.970304
O1	H2	0.980524
H4	O11	0.967634
O5	H6	1.004029
O5	H9	0.958445
O7	H8	1.003166
O7	H10	0.958738
O11	H12	0.968602
O13	H14	0.981435
O13	H15	0.958162
O16	H17	0.984737
O16	H18	0.958059
O19	H21	0.980447
O19	H20	0.958901

Total SCF energy

	Value	Units
Total Energy	-533.96715372	Eh
Nuclear Repulsion	391.92401658	Eh
Electronic Energy	-925.89117029	Eh
One Electron Energy	-1517.05302457	Eh
Two Electron Energy	591.16185427	Eh
Potential Energy	-1064.74537852	Eh
Kinetic Energy	530.77822481	Eh
Virial Ratio	2.00600803

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.42383	0.02163	-0.40220
y	0.60795	0.01186	0.61981
z	1.67483	-0.13556	1.53927
μ [Debye]			4.33991

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96715372	Eh
Dispersion correction	-0.007368	Eh
Final Single Point Energy	-533.91656802	Eh
Nuclear Repulsion	391.92401658	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF26_orca
O	-0.566125	0.227506	-2.068034
H	-0.037429	-0.590120	-2.183157
H	0.029953	0.837090	-1.605122
H	1.778132	-0.170787	0.265510
O	-0.910442	-0.457746	1.858103
H	-1.514150	-0.458895	1.056032
O	-2.347884	-0.415549	-0.286828
H	-1.705679	-0.182413	-1.020935
H	-1.334092	-0.997601	2.527726
H	-3.033482	0.254236	-0.319136
O	1.635421	-1.081666	0.559348
H	0.817909	-1.033476	1.076879
O	0.944581	-2.056803	-1.900316
H	1.270012	-1.830778	-1.002621
H	0.385443	-2.827233	-1.784972
O	1.230264	1.671055	-0.336205
H	0.788416	1.950618	0.498281
H	1.787534	2.397779	-0.618230
O	0.025000	2.079613	2.030469
H	0.672953	2.100662	2.737284
H	-0.399192	1.197879	2.094015

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	H3	0.970149
O1	H2	0.980451
H4	O11	0.967682
O5	H6	1.003884
O5	H9	0.958811
O7	H8	1.002842
O7	H10	0.959010
O11	H12	0.968755
O13	H14	0.981249
O13	H15	0.958907
O16	H17	0.984760
O16	H18	0.958236
O19	H21	0.980526
O19	H20	0.959100

Total SCF energy

	Value	Units
Total Energy	-533.96720312	Eh
Nuclear Repulsion	391.94385718	Eh
Electronic Energy	-925.91106029	Eh
One Electron Energy	-1517.09060348	Eh
Two Electron Energy	591.17954319	Eh
Potential Energy	-1064.74466540	Eh
Kinetic Energy	530.77746229	Eh
Virial Ratio	2.00600956

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.42892	0.02260	-0.40631
y	0.59442	0.01367	0.60809
z	1.67178	-0.13480	1.53698
μ [Debye]			4.32642

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96720312	Eh
Dispersion correction	-0.00737006	Eh
Final Single Point Energy	-533.91657222	Eh
Nuclear Repulsion	391.94385718	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF26_orca
O	-0.567188	0.227956	-2.067256
H	-0.038329	-0.589440	-2.185738
H	0.029579	0.836792	-1.604203
H	1.772607	-0.171113	0.264593
O	-0.911314	-0.454816	1.861088
H	-1.515137	-0.458233	1.059238
O	-2.347280	-0.419681	-0.285306
H	-1.705612	-0.183323	-1.018836
H	-1.334912	-0.993111	2.531720
H	-3.036318	0.246198	-0.319069
O	1.631581	-1.082434	0.558072
H	0.815839	-1.035016	1.078228
O	0.946584	-2.053591	-1.904182
H	1.270538	-1.830201	-1.005231
H	0.390038	-2.825927	-1.792454
O	1.233651	1.668963	-0.335439
H	0.788614	1.950012	0.496996
H	1.795984	2.392841	-0.614225
O	0.026287	2.082206	2.028866
H	0.672089	2.103936	2.737441
H	-0.400163	1.201355	2.093783

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	H3	0.970170
O1	H2	0.980748
H4	O11	0.967742
O5	H6	1.003782
O5	H9	0.958616
O7	H8	1.002831
O7	H10	0.958806
O11	H12	0.968631
O13	H14	0.981306
O13	H15	0.958504
O16	H17	0.984883
O16	H18	0.958092
O19	H21	0.980802
O19	H20	0.958963

Total SCF energy

	Value	Units
Total Energy	-533.96722671	Eh
Nuclear Repulsion	391.93641769	Eh
Electronic Energy	-925.90364440	Eh
One Electron Energy	-1517.07984069	Eh
Two Electron Energy	591.17619628	Eh
Potential Energy	-1064.74521034	Eh
Kinetic Energy	530.77798363	Eh
Virial Ratio	2.00600862

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.43268	0.02358	-0.40910
y	0.58895	0.01499	0.60394
z	1.67351	-0.13506	1.53845
μ [Debye]			4.32772

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96722671	Eh
Dispersion correction	-0.00736899	Eh
Final Single Point Energy	-533.91657683	Eh
Nuclear Repulsion	391.93641769	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF26_orca
O	-0.567188	0.227956	-2.067256
H	-0.038329	-0.589440	-2.185738
H	0.029579	0.836792	-1.604203
H	1.772607	-0.171113	0.264593
O	-0.911314	-0.454816	1.861088
H	-1.515137	-0.458233	1.059238
O	-2.347280	-0.419681	-0.285306
H	-1.705612	-0.183323	-1.018836
H	-1.334912	-0.993111	2.531720
H	-3.036318	0.246198	-0.319069
O	1.631581	-1.082434	0.558072
H	0.815839	-1.035016	1.078228
O	0.946584	-2.053591	-1.904182
H	1.270538	-1.830201	-1.005231
H	0.390038	-2.825927	-1.792454
O	1.233651	1.668963	-0.335439
H	0.788614	1.950012	0.496996
H	1.795984	2.392841	-0.614225
O	0.026287	2.082206	2.028866
H	0.672089	2.103936	2.737441
H	-0.400163	1.201355	2.093783

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	H3	0.970170
O1	H2	0.980748
H4	O11	0.967742
O5	H6	1.003782
O5	H9	0.958616
O7	H8	1.002831
O7	H10	0.958806
O11	H12	0.968631
O13	H14	0.981306
O13	H15	0.958504
O16	H17	0.984883
O16	H18	0.958092
O19	H21	0.980802
O19	H20	0.958963

Total SCF energy

	Value	Units
Total Energy	-533.96722986	Eh
Nuclear Repulsion	391.93641769	Eh
Electronic Energy	-925.90364755	Eh
One Electron Energy	-1517.07989085	Eh
Two Electron Energy	591.17624330	Eh
Potential Energy	-1064.74540027	Eh
Kinetic Energy	530.77817042	Eh
Virial Ratio	2.00600827

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.43268	0.02361	-0.40907
y	0.58895	0.01502	0.60397
z	1.67351	-0.13508	1.53843
μ [Debye]			4.32769

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96722986	Eh
Dispersion correction	-0.00736899	Eh
Final Single Point Energy	-533.91657997	Eh
Nuclear Repulsion	391.93641769	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

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges