/7H2O/7H2O-solo/gas CONF57

Title:	/7H2O/7H2O-solo/gas CONF57_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496293
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 )

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF57_orca
O	-2.482031	0.446711	0.708151
H	-3.145243	0.786515	1.312321
H	-1.720897	1.074471	0.741761
H	0.541849	1.527368	-1.144120
O	-0.195667	1.814622	0.818136
H	-0.021946	2.617125	1.312570
O	-1.097915	-0.970183	-1.881236
H	-1.903011	-0.469650	-1.718740
H	0.405295	1.102743	1.199400
H	-0.953028	-1.450109	-1.050626
O	0.902888	0.983462	-1.855067
H	0.230150	0.289821	-1.991412
O	2.874489	-0.231583	-0.494579
H	3.061051	-1.072418	-0.914073
H	2.241795	0.233277	-1.092745
O	-1.021903	-1.799274	0.879595
H	-1.441506	-2.584892	1.234700
H	-1.665330	-1.062008	0.965937
O	1.260762	-0.156777	1.657730
H	1.947088	-0.257545	0.957392
H	0.650849	-0.897142	1.531126

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	0.987187
O1	H2	0.959343
H4	O11	0.965209
O5	H6	0.958465
O5	H9	1.006623
O7	H8	0.961830
O7	H10	0.970172
O11	H12	0.975861
O13	H15	0.987015
O13	H14	0.958010
O16	H17	0.958834
O16	H18	0.982351
O19	H20	0.985734
O19	H21	0.967555

Total SCF energy

	Value	Units
Total Energy	-533.96573903	Eh
Nuclear Repulsion	394.08824221	Eh
Electronic Energy	-928.05398124	Eh
One Electron Energy	-1521.33580938	Eh
Two Electron Energy	593.28182815	Eh
Potential Energy	-1064.72748789	Eh
Kinetic Energy	530.76174886	Eh
Virial Ratio	2.00603659

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.87625	0.14285	-1.73340
y	-0.28001	-0.01688	-0.29688
z	1.39673	-0.14244	1.25428
μ [Debye]			5.49053

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96573903	Eh
Dispersion correction	-0.00748641	Eh
Final Single Point Energy	-533.91503643	Eh
Nuclear Repulsion	394.08824221	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF57_orca
O	-2.482953	0.450311	0.703224
H	-3.145240	0.778319	1.313093
H	-1.719463	1.073176	0.756678
H	0.541685	1.525629	-1.141076
O	-0.194907	1.814359	0.815493
H	-0.016632	2.618444	1.306036
O	-1.095079	-0.970394	-1.880248
H	-1.901962	-0.473929	-1.720576
H	0.407978	1.102979	1.194383
H	-0.952608	-1.450839	-1.050684
O	0.902413	0.985077	-1.854992
H	0.230577	0.290779	-1.992481
O	2.873020	-0.230840	-0.493775
H	3.060461	-1.070356	-0.915470
H	2.241810	0.236411	-1.091728
O	-1.023773	-1.798772	0.879325
H	-1.446005	-2.582499	1.233933
H	-1.664154	-1.058618	0.966837
O	1.258100	-0.158170	1.658343
H	1.945410	-0.257392	0.958743
H	0.649068	-0.899143	1.531150

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	0.986780
O1	H2	0.958203
H4	O11	0.965400
O5	H6	0.958628
O5	H9	1.006523
O7	H8	0.960746
O7	H10	0.969176
O11	H12	0.975867
O13	H15	0.987065
O13	H14	0.957992
O16	H17	0.958256
O16	H18	0.982636
O19	H20	0.985738
O19	H21	0.967543

Total SCF energy

	Value	Units
Total Energy	-533.96578300	Eh
Nuclear Repulsion	394.18582433	Eh
Electronic Energy	-928.15160733	Eh
One Electron Energy	-1521.52574277	Eh
Two Electron Energy	593.37413544	Eh
Potential Energy	-1064.73484554	Eh
Kinetic Energy	530.76906254	Eh
Virial Ratio	2.00602281

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.86675	0.13995	-1.72680
y	-0.29148	-0.01467	-0.30615
z	1.41010	-0.14432	1.26578
μ [Debye]			5.49743

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.965783	Eh
Dispersion correction	-0.00748961	Eh
Final Single Point Energy	-533.9150445	Eh
Nuclear Repulsion	394.18582433	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF57_orca
O	-2.482521	0.451230	0.706151
H	-3.138029	0.778636	1.322522
H	-1.721017	1.076619	0.746783
H	0.538072	1.524808	-1.138501
O	-0.193965	1.813186	0.814966
H	-0.010746	2.619582	1.300141
O	-1.091629	-0.973029	-1.880278
H	-1.898514	-0.477100	-1.722959
H	0.404326	1.100430	1.198160
H	-0.949575	-1.450244	-1.049538
O	0.900907	0.987558	-1.854099
H	0.231088	0.291578	-1.993335
O	2.871673	-0.228225	-0.493773
H	3.061198	-1.066955	-0.916051
H	2.240044	0.238305	-1.091853
O	-1.024724	-1.799154	0.882365
H	-1.449868	-2.582360	1.233686
H	-1.666671	-1.059452	0.962441
O	1.256685	-0.160380	1.658654
H	1.943369	-0.259024	0.958473
H	0.647649	-0.901479	1.532245

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	0.986231
O1	H2	0.957496
H4	O11	0.965592
O5	H6	0.958769
O5	H9	1.006385
O7	H8	0.960082
O7	H10	0.968526
O11	H12	0.975926
O13	H15	0.987069
O13	H14	0.957970
O16	H17	0.957907
O16	H18	0.982684
O19	H20	0.985657
O19	H21	0.967539

Total SCF energy

	Value	Units
Total Energy	-533.96579431	Eh
Nuclear Repulsion	394.23216160	Eh
Electronic Energy	-928.19795591	Eh
One Electron Energy	-1521.61258902	Eh
Two Electron Energy	593.41463311	Eh
Potential Energy	-1064.73983596	Eh
Kinetic Energy	530.77404165	Eh
Virial Ratio	2.00601339

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.86576	0.13827	-1.72748
y	-0.29052	-0.01391	-0.30443
z	1.39357	-0.14027	1.25330
μ [Debye]			5.47971

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96579431	Eh
Dispersion correction	-0.00749208	Eh
Final Single Point Energy	-533.91505421	Eh
Nuclear Repulsion	394.2321616	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF57_orca
O	-2.483650	0.452064	0.707783
H	-3.132124	0.775478	1.334234
H	-1.722431	1.078103	0.742312
H	0.534589	1.523733	-1.134474
O	-0.192859	1.811764	0.813597
H	-0.002549	2.621087	1.291188
O	-1.086660	-0.976378	-1.881954
H	-1.895810	-0.482742	-1.727816
H	0.405642	1.099130	1.196716
H	-0.944540	-1.451751	-1.050079
O	0.899356	0.991621	-1.853194
H	0.232862	0.292801	-1.993887
O	2.869558	-0.224765	-0.492979
H	3.061978	-1.061762	-0.917388
H	2.237988	0.242108	-1.090930
O	-1.028609	-1.799814	0.881478
H	-1.457994	-2.580727	1.233150
H	-1.664540	-1.055391	0.965954
O	1.253868	-0.163485	1.659528
H	1.939963	-0.262688	0.958958
H	0.643723	-0.903860	1.533991

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	0.986190
O1	H2	0.957891
H4	O11	0.965793
O5	H6	0.958809
O5	H9	1.006395
O7	H8	0.960291
O7	H10	0.968604
O11	H12	0.975888
O13	H15	0.987115
O13	H14	0.957973
O16	H17	0.958055
O16	H18	0.982705
O19	H20	0.985579
O19	H21	0.967570

Total SCF energy

	Value	Units
Total Energy	-533.96581275	Eh
Nuclear Repulsion	394.24962752	Eh
Electronic Energy	-928.21544027	Eh
One Electron Energy	-1521.64344727	Eh
Two Electron Energy	593.42800700	Eh
Potential Energy	-1064.73777170	Eh
Kinetic Energy	530.77195895	Eh
Virial Ratio	2.00601737

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.85221	0.13401	-1.71820
y	-0.29007	-0.01334	-0.30341
z	1.39288	-0.13898	1.25391
μ [Debye]			5.46136

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96581275	Eh
Dispersion correction	-0.00749473	Eh
Final Single Point Energy	-533.91505689	Eh
Nuclear Repulsion	394.24962752	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF57_orca
O	-2.483650	0.452064	0.707783
H	-3.132124	0.775478	1.334234
H	-1.722431	1.078103	0.742312
H	0.534589	1.523733	-1.134474
O	-0.192859	1.811764	0.813597
H	-0.002549	2.621087	1.291188
O	-1.086660	-0.976378	-1.881954
H	-1.895810	-0.482742	-1.727816
H	0.405642	1.099130	1.196716
H	-0.944540	-1.451751	-1.050079
O	0.899356	0.991621	-1.853194
H	0.232862	0.292801	-1.993887
O	2.869558	-0.224765	-0.492979
H	3.061978	-1.061762	-0.917388
H	2.237988	0.242108	-1.090930
O	-1.028609	-1.799814	0.881478
H	-1.457994	-2.580727	1.233150
H	-1.664540	-1.055391	0.965954
O	1.253868	-0.163485	1.659528
H	1.939963	-0.262688	0.958958
H	0.643723	-0.903860	1.533991

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	0.986190
O1	H2	0.957891
H4	O11	0.965793
O5	H6	0.958809
O5	H9	1.006395
O7	H8	0.960291
O7	H10	0.968604
O11	H12	0.975888
O13	H15	0.987115
O13	H14	0.957973
O16	H17	0.958055
O16	H18	0.982705
O19	H20	0.985579
O19	H21	0.967570

Total SCF energy

	Value	Units
Total Energy	-533.96581971	Eh
Nuclear Repulsion	394.24962752	Eh
Electronic Energy	-928.21544723	Eh
One Electron Energy	-1521.64368700	Eh
Two Electron Energy	593.42823978	Eh
Potential Energy	-1064.73821986	Eh
Kinetic Energy	530.77240015	Eh
Virial Ratio	2.00601655

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.85221	0.13401	-1.71820
y	-0.29007	-0.01332	-0.30339
z	1.39288	-0.13895	1.25393
μ [Debye]			5.46138

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96581971	Eh
Dispersion correction	-0.00749473	Eh
Final Single Point Energy	-533.91506385	Eh
Nuclear Repulsion	394.24962752	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