/7H2O/7H2O-solo/gas CONF5

Title:	/7H2O/7H2O-solo/gas CONF5_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496279
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 CONF5_orca
O	0.161875	1.207662	-1.693915
H	0.043423	0.298962	-2.013629
H	-0.605962	1.371685	-1.131406
H	1.456155	0.950568	-0.430993
O	-1.793579	1.156938	0.562027
H	-1.776846	0.166642	0.591051
O	-1.625947	-1.496231	0.523911
H	-0.682060	-1.689053	0.684655
H	-2.705053	1.416146	0.705412
H	-1.754683	-1.761319	-0.392207
O	1.921938	0.630931	0.369941
H	1.495214	1.118489	1.102434
O	-0.017379	-1.630873	-2.137080
H	0.425273	-2.006687	-2.899519
H	0.540142	-1.836672	-1.362230
O	1.113746	-1.795343	0.347241
H	1.492048	-0.858834	0.421908
H	1.726477	-2.388184	0.785063
O	0.312349	2.019612	2.145090
H	0.416574	2.956954	1.973523
H	-0.510134	1.761778	1.687879

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	0.970558
O1	H3	0.965864
H4	O11	0.980111
O5	H9	0.958401
O5	H6	0.990863
O7	H8	0.976699
O7	H10	0.962350
O11	H12	0.977933
O13	H15	0.976512
O13	H14	0.958379
O16	H18	0.958430
O16	H17	1.012787
O19	H20	0.958597
O19	H21	0.975704

Total SCF energy

	Value	Units
Total Energy	-533.96918713	Eh
Nuclear Repulsion	396.07738381	Eh
Electronic Energy	-930.04657094	Eh
One Electron Energy	-1525.31487800	Eh
Two Electron Energy	595.26830705	Eh
Potential Energy	-1064.72974569	Eh
Kinetic Energy	530.76055856	Eh
Virial Ratio	2.00604534

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.48730	-0.02684	-0.51414
y	-0.57010	-0.01543	-0.58553
z	-0.42658	0.14784	-0.27874
μ [Debye]			2.10353

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96918713	Eh
Dispersion correction	-0.00761635	Eh
Final Single Point Energy	-533.91724601	Eh
Nuclear Repulsion	396.07738381	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF5_orca
O	0.163411	1.208860	-1.693083
H	0.044892	0.300744	-2.014435
H	-0.605299	1.372174	-1.132054
H	1.456719	0.950894	-0.429900
O	-1.792361	1.156498	0.559205
H	-1.775418	0.165926	0.589083
O	-1.625297	-1.495596	0.525218
H	-0.681544	-1.688453	0.685878
H	-2.703847	1.415510	0.704056
H	-1.753442	-1.762034	-0.390253
O	1.923240	0.631017	0.370561
H	1.495638	1.117468	1.103383
O	-0.016323	-1.625641	-2.137646
H	0.417400	-2.011036	-2.899778
H	0.537164	-1.840732	-1.362790
O	1.116500	-1.795540	0.345354
H	1.489510	-0.856892	0.425638
H	1.729296	-2.387802	0.783627
O	0.310427	2.019095	2.145057
H	0.414296	2.956790	1.975873
H	-0.511394	1.761929	1.686157

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	0.970561
O1	H3	0.965578
H4	O11	0.980154
O5	H9	0.958580
O5	H6	0.991167
O7	H8	0.976563
O7	H10	0.962028
O11	H12	0.978011
O13	H15	0.976224
O13	H14	0.957857
O16	H18	0.958320
O16	H17	1.013233
O19	H20	0.958480
O19	H21	0.975763

Total SCF energy

	Value	Units
Total Energy	-533.96920388	Eh
Nuclear Repulsion	396.12119961	Eh
Electronic Energy	-930.09040349	Eh
One Electron Energy	-1525.40607944	Eh
Two Electron Energy	595.31567595	Eh
Potential Energy	-1064.73126638	Eh
Kinetic Energy	530.76206250	Eh
Virial Ratio	2.00604252

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.50376	-0.02456	-0.52832
y	-0.58506	-0.01417	-0.59923
z	-0.42021	0.14427	-0.27594
μ [Debye]			2.14830

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96920388	Eh
Dispersion correction	-0.00761692	Eh
Final Single Point Energy	-533.91725392	Eh
Nuclear Repulsion	396.12119961	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF5_orca
O	0.165663	1.209459	-1.692859
H	0.048158	0.301127	-2.014272
H	-0.603970	1.372286	-1.133289
H	1.457042	0.951627	-0.428262
O	-1.791419	1.156192	0.556097
H	-1.774194	0.165347	0.587064
O	-1.625203	-1.494707	0.527057
H	-0.681757	-1.687484	0.688693
H	-2.702972	1.414926	0.701801
H	-1.751627	-1.761787	-0.388257
O	1.923489	0.631292	0.372183
H	1.493996	1.115885	1.105141
O	-0.019313	-1.625087	-2.136032
H	0.407492	-2.014606	-2.899510
H	0.539160	-1.836086	-1.364032
O	1.117503	-1.795384	0.346619
H	1.495165	-0.857620	0.420243
H	1.730722	-2.389038	0.782182
O	0.307185	2.018480	2.146021
H	0.411782	2.956281	1.978343
H	-0.513332	1.762083	1.684220

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	0.970660
O1	H3	0.965384
H4	O11	0.980255
O5	H9	0.958698
O5	H6	0.991478
O7	H8	0.976412
O7	H10	0.961829
O11	H12	0.978019
O13	H15	0.975908
O13	H14	0.957490
O16	H18	0.958216
O16	H17	1.013632
O19	H20	0.958398
O19	H21	0.975832

Total SCF energy

	Value	Units
Total Energy	-533.96922039	Eh
Nuclear Repulsion	396.15113690	Eh
Electronic Energy	-930.12035728	Eh
One Electron Energy	-1525.46540668	Eh
Two Electron Energy	595.34504939	Eh
Potential Energy	-1064.73242095	Eh
Kinetic Energy	530.76320056	Eh
Virial Ratio	2.00604040

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.49954	-0.02608	-0.52562
y	-0.58894	-0.01472	-0.60366
z	-0.43125	0.14420	-0.28705
μ [Debye]			2.16139

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96922039	Eh
Dispersion correction	-0.00761789	Eh
Final Single Point Energy	-533.91726188	Eh
Nuclear Repulsion	396.1511369	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF5_orca
O	0.168581	1.209471	-1.693394
H	0.049954	0.301381	-2.015094
H	-0.601290	1.373415	-1.133941
H	1.458369	0.952053	-0.428132
O	-1.791527	1.155923	0.554395
H	-1.773646	0.165074	0.586820
O	-1.623794	-1.494546	0.528287
H	-0.680397	-1.687089	0.690775
H	-2.703192	1.414200	0.699116
H	-1.749251	-1.760777	-0.387792
O	1.922862	0.630715	0.373129
H	1.495045	1.118136	1.105081
O	-0.023942	-1.626620	-2.134644
H	0.400403	-2.016206	-2.899847
H	0.540013	-1.832464	-1.365029
O	1.118807	-1.795598	0.345219
H	1.493646	-0.857213	0.423646
H	1.732379	-2.389004	0.780738
O	0.305209	2.016976	2.146689
H	0.409951	2.954952	1.979469
H	-0.514614	1.760413	1.683651

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	0.970665
O1	H3	0.965695
H4	O11	0.980322
O5	H9	0.958532
O5	H6	0.991541
O7	H8	0.976459
O7	H10	0.962195
O11	H12	0.977937
O13	H15	0.976076
O13	H14	0.957800
O16	H18	0.958268
O16	H17	1.013519
O19	H20	0.958505
O19	H21	0.975878

Total SCF energy

	Value	Units
Total Energy	-533.96923970	Eh
Nuclear Repulsion	396.17508076	Eh
Electronic Energy	-930.14432046	Eh
One Electron Energy	-1525.51503303	Eh
Two Electron Energy	595.37071257	Eh
Potential Energy	-1064.73101685	Eh
Kinetic Energy	530.76177716	Eh
Virial Ratio	2.00604313

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.49527	-0.02678	-0.52205
y	-0.57913	-0.01654	-0.59568
z	-0.43274	0.14342	-0.28932
μ [Debye]			2.14337

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.9692397	Eh
Dispersion correction	-0.00761888	Eh
Final Single Point Energy	-533.91726401	Eh
Nuclear Repulsion	396.17508076	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF5_orca
O	0.168581	1.209471	-1.693394
H	0.049954	0.301381	-2.015094
H	-0.601290	1.373415	-1.133941
H	1.458369	0.952053	-0.428132
O	-1.791527	1.155923	0.554395
H	-1.773646	0.165074	0.586820
O	-1.623794	-1.494546	0.528287
H	-0.680397	-1.687089	0.690775
H	-2.703192	1.414200	0.699116
H	-1.749251	-1.760777	-0.387792
O	1.922862	0.630715	0.373129
H	1.495045	1.118136	1.105081
O	-0.023942	-1.626620	-2.134644
H	0.400403	-2.016206	-2.899847
H	0.540013	-1.832464	-1.365029
O	1.118807	-1.795598	0.345219
H	1.493646	-0.857213	0.423646
H	1.732379	-2.389004	0.780738
O	0.305209	2.016976	2.146689
H	0.409951	2.954952	1.979469
H	-0.514614	1.760413	1.683651

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	0.970665
O1	H3	0.965695
H4	O11	0.980322
O5	H9	0.958532
O5	H6	0.991541
O7	H8	0.976459
O7	H10	0.962195
O11	H12	0.977937
O13	H15	0.976076
O13	H14	0.957800
O16	H18	0.958268
O16	H17	1.013519
O19	H20	0.958505
O19	H21	0.975878

Total SCF energy

	Value	Units
Total Energy	-533.96923126	Eh
Nuclear Repulsion	396.17508076	Eh
Electronic Energy	-930.14431202	Eh
One Electron Energy	-1525.51449746	Eh
Two Electron Energy	595.37018544	Eh
Potential Energy	-1064.73048376	Eh
Kinetic Energy	530.76125250	Eh
Virial Ratio	2.00604411

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.49527	-0.02685	-0.52212
y	-0.57913	-0.01661	-0.59575
z	-0.43274	0.14342	-0.28933
μ [Debye]			2.14361

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96923126	Eh
Dispersion correction	-0.00761888	Eh
Final Single Point Energy	-533.91725557	Eh
Nuclear Repulsion	396.17508076	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