/7H2O/7H2O-solo/gas CONF37

Title:	/7H2O/7H2O-solo/gas CONF37_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496253
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 CONF37_orca
O	-0.736049	0.702032	-1.741625
H	-0.354609	1.256144	-1.042542
H	-1.690984	0.682540	-1.528203
H	2.694578	-0.083809	0.638156
O	-1.567776	-0.429504	1.416972
H	-1.126952	-1.112456	0.895800
O	-3.224032	0.396561	-0.603932
H	-2.780548	0.068896	0.207469
H	-0.953071	0.321835	1.377264
H	-3.741287	1.155935	-0.332145
O	2.736232	0.875698	0.877820
H	3.303330	1.276250	0.216067
O	-0.033237	-1.665565	-0.851517
H	-0.347415	-2.341703	-1.454380
H	-0.264243	-0.787392	-1.270573
O	2.469946	-1.660929	0.120720
H	1.584701	-1.711478	-0.307070
H	2.428324	-2.262098	0.865895
O	0.235382	1.705542	0.758196
H	1.185315	1.427529	0.832127
H	0.173302	2.561735	1.184572

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	0.970182
O1	H3	0.978688
H4	O11	0.989862
O5	H6	0.965593
O5	H9	0.971571
O7	H10	0.958160
O7	H8	0.981027
O11	H12	0.959145
O13	H15	1.000080
O13	H14	0.958809
O16	H18	0.958344
O16	H17	0.984489
O19	H20	0.992537
O19	H21	0.958497

Total SCF energy

	Value	Units
Total Energy	-533.96681320	Eh
Nuclear Repulsion	386.48278765	Eh
Electronic Energy	-920.44960084	Eh
One Electron Energy	-1506.12743507	Eh
Two Electron Energy	585.67783423	Eh
Potential Energy	-1064.74159200	Eh
Kinetic Energy	530.77477881	Eh
Virial Ratio	2.00601391

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.29092	0.11758	0.40850
y	0.50296	-0.10994	0.39302
z	0.27399	-0.04194	0.23204
μ [Debye]			1.55690

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.9668132	Eh
Dispersion correction	-0.00723476	Eh
Final Single Point Energy	-533.91615375	Eh
Nuclear Repulsion	386.48278765	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF37_orca
O	-0.736536	0.701371	-1.741615
H	-0.356470	1.257015	-1.042979
H	-1.691747	0.681047	-1.527989
H	2.695983	-0.083637	0.634368
O	-1.571384	-0.427477	1.415334
H	-1.130444	-1.111136	0.895082
O	-3.227344	0.394986	-0.604228
H	-2.784647	0.066706	0.207531
H	-0.954944	0.322400	1.376758
H	-3.741899	1.155947	-0.333103
O	2.736206	0.874421	0.877193
H	3.306628	1.277056	0.219954
O	-0.033800	-1.664365	-0.850965
H	-0.344693	-2.341318	-1.454678
H	-0.265857	-0.786518	-1.271071
O	2.469955	-1.661022	0.120489
H	1.582829	-1.714854	-0.301483
H	2.437359	-2.266278	0.863309
O	0.238121	1.707913	0.759700
H	1.188336	1.430077	0.830460
H	0.175262	2.563431	1.186980

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	0.970197
O1	H3	0.979018
H4	O11	0.989170
O5	H6	0.965650
O5	H9	0.971495
O7	H10	0.957777
O7	H8	0.981173
O11	H12	0.958884
O13	H15	1.000477
O13	H14	0.958848
O16	H18	0.958738
O16	H17	0.983845
O19	H20	0.992526
O19	H21	0.958348

Total SCF energy

	Value	Units
Total Energy	-533.96677665	Eh
Nuclear Repulsion	386.39651342	Eh
Electronic Energy	-920.36329007	Eh
One Electron Energy	-1505.96225877	Eh
Two Electron Energy	585.59896870	Eh
Potential Energy	-1064.74328545	Eh
Kinetic Energy	530.77650881	Eh
Virial Ratio	2.00601057

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.30403	0.11715	0.42118
y	0.49799	-0.10939	0.38860
z	0.27578	-0.04192	0.23386
μ [Debye]			1.57323

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96677665	Eh
Dispersion correction	-0.00722898	Eh
Final Single Point Energy	-533.91617089	Eh
Nuclear Repulsion	386.39651342	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF37_orca
O	-0.740378	0.697249	-1.741095
H	-0.360582	1.257151	-1.045668
H	-1.695669	0.677799	-1.525917
H	2.696660	-0.084484	0.633081
O	-1.579675	-0.423089	1.411748
H	-1.137570	-1.106970	0.892574
O	-3.236732	0.390219	-0.605313
H	-2.791967	0.066786	0.207666
H	-0.961830	0.325550	1.374545
H	-3.746247	1.155439	-0.338058
O	2.737785	0.872843	0.875389
H	3.313965	1.274829	0.223309
O	-0.035299	-1.663253	-0.846259
H	-0.338672	-2.339585	-1.454606
H	-0.264551	-0.784114	-1.267634
O	2.474541	-1.662493	0.117402
H	1.583435	-1.714480	-0.294745
H	2.455000	-2.275461	0.855012
O	0.244899	1.715133	0.759423
H	1.192564	1.429391	0.835404
H	0.181255	2.567294	1.192729

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	0.970234
O1	H3	0.979419
H4	O11	0.988372
O5	H6	0.965760
O5	H9	0.971379
O7	H10	0.957388
O7	H8	0.981509
O11	H12	0.958532
O13	H15	1.001498
O13	H14	0.958930
O16	H18	0.959260
O16	H17	0.983177
O19	H20	0.992719
O19	H21	0.958114

Total SCF energy

	Value	Units
Total Energy	-533.96668054	Eh
Nuclear Repulsion	386.11563262	Eh
Electronic Energy	-920.08231316	Eh
One Electron Energy	-1505.40217872	Eh
Two Electron Energy	585.31986556	Eh
Potential Energy	-1064.74119786	Eh
Kinetic Energy	530.77451732	Eh
Virial Ratio	2.00601416

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.32920	0.11501	0.44422
y	0.49603	-0.11107	0.38496
z	0.28725	-0.04506	0.24219
μ [Debye]			1.61594

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96668054	Eh
Dispersion correction	-0.00721784	Eh
Final Single Point Energy	-533.91617764	Eh
Nuclear Repulsion	386.11563262	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF37_orca
O	-0.741629	0.696036	-1.738849
H	-0.362855	1.257795	-1.044467
H	-1.697129	0.675545	-1.525321
H	2.698102	-0.086556	0.635579
O	-1.584279	-0.421434	1.410468
H	-1.141357	-1.105111	0.891580
O	-3.239615	0.390601	-0.607554
H	-2.795823	0.066648	0.205878
H	-0.966013	0.326783	1.375468
H	-3.749578	1.155881	-0.340455
O	2.738906	0.871232	0.876948
H	3.318134	1.272756	0.227087
O	-0.034392	-1.662717	-0.842804
H	-0.336306	-2.340162	-1.450556
H	-0.267338	-0.784584	-1.264542
O	2.478899	-1.663579	0.114047
H	1.586670	-1.713024	-0.296426
H	2.462081	-2.279438	0.848740
O	0.245683	1.714930	0.763320
H	1.196251	1.435780	0.826692
H	0.182530	2.568368	1.194122

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	0.970159
O1	H3	0.979283
H4	O11	0.988576
O5	H6	0.965836
O5	H9	0.971240
O7	H10	0.957631
O7	H8	0.981615
O11	H12	0.958669
O13	H15	1.001621
O13	H14	0.958878
O16	H18	0.958822
O16	H17	0.983364
O19	H20	0.992734
O19	H21	0.958089

Total SCF energy

	Value	Units
Total Energy	-533.96667057	Eh
Nuclear Repulsion	386.00189474	Eh
Electronic Energy	-919.96856531	Eh
One Electron Energy	-1505.17938272	Eh
Two Electron Energy	585.21081741	Eh
Potential Energy	-1064.74096444	Eh
Kinetic Energy	530.77429387	Eh
Virial Ratio	2.00601457

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.33313	0.11368	0.44681
y	0.49987	-0.11267	0.38720
z	0.27653	-0.04265	0.23388
μ [Debye]			1.61613

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96667057	Eh
Dispersion correction	-0.0072126	Eh
Final Single Point Energy	-533.91618275	Eh
Nuclear Repulsion	386.00189474	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF37_orca
O	-0.742035	0.696257	-1.737885
H	-0.363216	1.258128	-1.043847
H	-1.697663	0.675531	-1.526203
H	2.701685	-0.087002	0.634666
O	-1.584744	-0.419603	1.410380
H	-1.141730	-1.105248	0.894119
O	-3.238266	0.393461	-0.609867
H	-2.796833	0.066996	0.203728
H	-0.964996	0.327410	1.376544
H	-3.751208	1.156758	-0.341655
O	2.739366	0.870914	0.878084
H	3.317307	1.274877	0.228337
O	-0.032954	-1.662409	-0.840954
H	-0.337288	-2.341024	-1.446059
H	-0.268837	-0.785727	-1.262930
O	2.480491	-1.663098	0.111637
H	1.588497	-1.714943	-0.299870
H	2.463555	-2.278647	0.845858
O	0.244078	1.714474	0.760522
H	1.192732	1.431237	0.831386
H	0.183000	2.567414	1.192954

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	0.969996
O1	H3	0.979012
H4	O11	0.989078
O5	H6	0.965865
O5	H9	0.971216
O7	H10	0.957951
O7	H8	0.981519
O11	H12	0.958839
O13	H15	1.001137
O13	H14	0.958796
O16	H18	0.958263
O16	H17	0.983707
O19	H20	0.992567
O19	H21	0.958246

Total SCF energy

	Value	Units
Total Energy	-533.96671085	Eh
Nuclear Repulsion	386.04027203	Eh
Electronic Energy	-920.00698288	Eh
One Electron Energy	-1505.26176811	Eh
Two Electron Energy	585.25478524	Eh
Potential Energy	-1064.74110744	Eh
Kinetic Energy	530.77439659	Eh
Virial Ratio	2.00601445

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.32723	0.11131	0.43854
y	0.48757	-0.10936	0.37821
z	0.28566	-0.04344	0.24222
μ [Debye]			1.59552

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96671085	Eh
Dispersion correction	-0.00721287	Eh
Final Single Point Energy	-533.91618847	Eh
Nuclear Repulsion	386.04027203	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF37_orca
O	-0.744289	0.694356	-1.736862
H	-0.363523	1.256387	-1.044051
H	-1.699964	0.676183	-1.525018
H	2.703166	-0.087434	0.632754
O	-1.587096	-0.418681	1.411058
H	-1.142881	-1.104232	0.895843
O	-3.241024	0.392605	-0.611548
H	-2.797893	0.071813	0.203302
H	-0.968853	0.329481	1.376094
H	-3.753836	1.157336	-0.347235
O	2.740188	0.869496	0.880010
H	3.318724	1.275616	0.232152
O	-0.033534	-1.662858	-0.836437
H	-0.337187	-2.340288	-1.443295
H	-0.264940	-0.785275	-1.258827
O	2.483231	-1.662599	0.107064
H	1.589164	-1.715273	-0.300028
H	2.471306	-2.281167	0.839159
O	0.243715	1.713865	0.760326
H	1.191683	1.429230	0.832049
H	0.184792	2.567190	1.192402

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	0.969974
O1	H3	0.979042
H4	O11	0.989051
O5	H6	0.965792
O5	H9	0.971181
O7	H10	0.957941
O7	H8	0.981455
O11	H12	0.958831
O13	H15	1.001056
O13	H14	0.958850
O16	H18	0.958505
O16	H17	0.983796
O19	H20	0.992373
O19	H21	0.958293

Total SCF energy

	Value	Units
Total Energy	-533.96672134	Eh
Nuclear Repulsion	385.98622004	Eh
Electronic Energy	-919.95294138	Eh
One Electron Energy	-1505.15195557	Eh
Two Electron Energy	585.19901418	Eh
Potential Energy	-1064.74149447	Eh
Kinetic Energy	530.77477313	Eh
Virial Ratio	2.00601375

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.33908	0.10749	0.44657
y	0.49709	-0.11194	0.38514
z	0.28140	-0.04332	0.23808
μ [Debye]			1.61648

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96672134	Eh
Dispersion correction	-0.00721172	Eh
Final Single Point Energy	-533.91619067	Eh
Nuclear Repulsion	385.98622004	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF37_orca
O	-0.744289	0.694356	-1.736862
H	-0.363523	1.256387	-1.044051
H	-1.699964	0.676183	-1.525018
H	2.703166	-0.087434	0.632754
O	-1.587096	-0.418681	1.411058
H	-1.142881	-1.104232	0.895843
O	-3.241024	0.392605	-0.611548
H	-2.797893	0.071813	0.203302
H	-0.968853	0.329481	1.376094
H	-3.753836	1.157336	-0.347235
O	2.740188	0.869496	0.880010
H	3.318724	1.275616	0.232152
O	-0.033534	-1.662858	-0.836437
H	-0.337187	-2.340288	-1.443295
H	-0.264940	-0.785275	-1.258827
O	2.483231	-1.662599	0.107064
H	1.589164	-1.715273	-0.300028
H	2.471306	-2.281167	0.839159
O	0.243715	1.713865	0.760326
H	1.191683	1.429230	0.832049
H	0.184792	2.567190	1.192402

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	0.969974
O1	H3	0.979042
H4	O11	0.989051
O5	H6	0.965792
O5	H9	0.971181
O7	H10	0.957941
O7	H8	0.981455
O11	H12	0.958831
O13	H15	1.001056
O13	H14	0.958850
O16	H18	0.958505
O16	H17	0.983796
O19	H20	0.992373
O19	H21	0.958293

Total SCF energy

	Value	Units
Total Energy	-533.96671612	Eh
Nuclear Repulsion	385.98622004	Eh
Electronic Energy	-919.95293616	Eh
One Electron Energy	-1505.15165610	Eh
Two Electron Energy	585.19871994	Eh
Potential Energy	-1064.74116420	Eh
Kinetic Energy	530.77444809	Eh
Virial Ratio	2.00601436

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.33908	0.10739	0.44648
y	0.49709	-0.11204	0.38505
z	0.28140	-0.04329	0.23812
μ [Debye]			1.61620

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96671612	Eh
Dispersion correction	-0.00721172	Eh
Final Single Point Energy	-533.91618544	Eh
Nuclear Repulsion	385.98622004	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