/7H2O/7H2O-solo/gas CONF25

Title:	/7H2O/7H2O-solo/gas CONF25_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496229
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 CONF25_orca
O	0.108515	1.148615	-1.784802
H	0.202739	1.724202	-2.544494
H	-0.686334	1.448700	-1.296327
H	1.588384	1.015357	-0.419101
O	-2.084924	1.648982	-0.243394
H	-2.147400	0.738174	0.119431
O	-1.760166	-0.834526	0.724616
H	-2.393948	-1.497057	1.004584
H	-2.934466	1.841419	-0.642622
H	-1.190322	-1.249229	-0.000415
O	2.091155	0.743317	0.361382
H	1.459259	0.831093	1.099029
O	-0.265181	-1.711404	-1.164930
H	0.626699	-1.908030	-0.785868
H	-0.128774	-0.908925	-1.687746
O	2.158089	-1.896069	-0.045813
H	2.267883	-0.928585	0.126063
H	2.210550	-2.321317	0.811434
O	-0.012601	0.843376	2.212091
H	-0.487640	1.654224	2.013991
H	-0.588009	0.140290	1.871439

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	0.957763
O1	H3	0.980022
H4	O11	0.967439
O5	H6	0.982403
O5	H9	0.958194
O7	H8	0.958650
O7	H10	1.011123
O11	H12	0.975254
O13	H15	0.967428
O13	H14	0.988838
O16	H17	0.988747
O16	H18	0.958363
O19	H20	0.960406
O19	H21	0.970293

Total SCF energy

	Value	Units
Total Energy	-533.96639209	Eh
Nuclear Repulsion	395.31246383	Eh
Electronic Energy	-929.27885592	Eh
One Electron Energy	-1523.78218183	Eh
Two Electron Energy	594.50332590	Eh
Potential Energy	-1064.73784497	Eh
Kinetic Energy	530.77145289	Eh
Virial Ratio	2.00601943

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.22336	0.18668	-2.03668
y	0.57910	-0.07848	0.50062
z	-0.37365	0.03446	-0.33919
μ [Debye]			5.40020

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96639209	Eh
Dispersion correction	-0.0075346	Eh
Final Single Point Energy	-533.91572245	Eh
Nuclear Repulsion	395.31246383	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF25_orca
O	0.108651	1.146121	-1.786411
H	0.204312	1.722499	-2.545503
H	-0.683896	1.449069	-1.295972
H	1.583666	1.015800	-0.420222
O	-2.081631	1.649732	-0.245057
H	-2.147297	0.740471	0.119696
O	-1.762130	-0.835076	0.724524
H	-2.395688	-1.497249	1.005130
H	-2.930745	1.844471	-0.644026
H	-1.191291	-1.249562	-0.000514
O	2.087641	0.743761	0.359597
H	1.454253	0.829280	1.096155
O	-0.265888	-1.709967	-1.163150
H	0.623694	-1.910623	-0.780830
H	-0.125361	-0.905309	-1.681556
O	2.161163	-1.895380	-0.048283
H	2.266806	-0.927161	0.124270
H	2.217789	-2.320250	0.808565
O	-0.012557	0.841850	2.212934
H	-0.489740	1.651352	2.017169
H	-0.588242	0.138778	1.872041

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	0.957906
O1	H3	0.980020
H4	O11	0.967530
O5	H6	0.981892
O5	H9	0.958172
O7	H8	0.958441
O7	H10	1.011601
O11	H12	0.975198
O13	H15	0.967454
O13	H14	0.988831
O16	H17	0.989132
O16	H18	0.958076
O19	H20	0.959855
O19	H21	0.970532

Total SCF energy

	Value	Units
Total Energy	-533.96646320	Eh
Nuclear Repulsion	395.39375113	Eh
Electronic Energy	-929.36021433	Eh
One Electron Energy	-1523.93869052	Eh
Two Electron Energy	594.57847619	Eh
Potential Energy	-1064.73965163	Eh
Kinetic Energy	530.77318843	Eh
Virial Ratio	2.00601627

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.22426	0.18510	-2.03917
y	0.58222	-0.07541	0.50681
z	-0.36116	0.02974	-0.33142
μ [Debye]			5.40687

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.9664632	Eh
Dispersion correction	-0.00753919	Eh
Final Single Point Energy	-533.91573099	Eh
Nuclear Repulsion	395.39375113	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF25_orca
O	0.111429	1.144768	-1.784786
H	0.207835	1.716360	-2.547589
H	-0.686005	1.445669	-1.300809
H	1.576781	1.015725	-0.422282
O	-2.075625	1.652821	-0.244803
H	-2.145826	0.742774	0.115533
O	-1.765556	-0.835561	0.726383
H	-2.399705	-1.496827	1.007060
H	-2.922797	1.852168	-0.645661
H	-1.193499	-1.249779	0.001041
O	2.081156	0.742882	0.357301
H	1.446217	0.828889	1.092630
O	-0.266709	-1.706472	-1.157586
H	0.623971	-1.911198	-0.780838
H	-0.125828	-0.900815	-1.674779
O	2.165665	-1.894840	-0.050434
H	2.267822	-0.925273	0.119430
H	2.231019	-2.316906	0.806974
O	-0.013069	0.837227	2.214098
H	-0.492679	1.645990	2.022936
H	-0.591095	0.135014	1.874776

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	0.958061
O1	H3	0.980141
H4	O11	0.967774
O5	H6	0.981303
O5	H9	0.958189
O7	H8	0.958226
O7	H10	1.012397
O11	H12	0.975322
O13	H15	0.967688
O13	H14	0.988515
O16	H17	0.989621
O16	H18	0.957893
O19	H20	0.959514
O19	H21	0.970751

Total SCF energy

	Value	Units
Total Energy	-533.96658833	Eh
Nuclear Repulsion	395.58182595	Eh
Electronic Energy	-929.54841427	Eh
One Electron Energy	-1524.32160876	Eh
Two Electron Energy	594.77319449	Eh
Potential Energy	-1064.74115083	Eh
Kinetic Energy	530.77456250	Eh
Virial Ratio	2.00601390

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.22937	0.18179	-2.04759
y	0.58277	-0.07149	0.51128
z	-0.37616	0.02878	-0.34738
μ [Debye]			5.43653

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96658833	Eh
Dispersion correction	-0.00754544	Eh
Final Single Point Energy	-533.91573453	Eh
Nuclear Repulsion	395.58182595	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF25_orca
O	0.109670	1.140314	-1.787695
H	0.208619	1.713380	-2.548893
H	-0.681079	1.449000	-1.297195
H	1.572674	1.014660	-0.423112
O	-2.074045	1.654380	-0.247424
H	-2.145355	0.745818	0.117127
O	-1.768266	-0.834439	0.726370
H	-2.402187	-1.496148	1.006968
H	-2.921670	1.854107	-0.647067
H	-1.192342	-1.249932	0.004645
O	2.078558	0.743137	0.356135
H	1.444815	0.827438	1.093087
O	-0.266646	-1.705541	-1.154468
H	0.625577	-1.909029	-0.781261
H	-0.127649	-0.901233	-1.674479
O	2.168098	-1.893394	-0.051776
H	2.269041	-0.923992	0.118892
H	2.236759	-2.316330	0.805231
O	-0.014685	0.833968	2.214790
H	-0.493343	1.643953	2.023993
H	-0.593042	0.132498	1.874740

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	0.957924
O1	H3	0.980388
H4	O11	0.967920
O5	H6	0.981564
O5	H9	0.958162
O7	H8	0.958358
O7	H10	1.012526
O11	H12	0.975620
O13	H15	0.967803
O13	H14	0.988308
O16	H17	0.989473
O16	H18	0.958149
O19	H20	0.959996
O19	H21	0.970665

Total SCF energy

	Value	Units
Total Energy	-533.96663640	Eh
Nuclear Repulsion	395.63315855	Eh
Electronic Energy	-929.59979495	Eh
One Electron Energy	-1524.42793228	Eh
Two Electron Energy	594.82813733	Eh
Potential Energy	-1064.73892592	Eh
Kinetic Energy	530.77228952	Eh
Virial Ratio	2.00601830

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.21787	0.17843	-2.03944
y	0.58876	-0.07210	0.51666
z	-0.36556	0.02518	-0.34038
μ [Debye]			5.41713

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.9666364	Eh
Dispersion correction	-0.00754775	Eh
Final Single Point Energy	-533.91573993	Eh
Nuclear Repulsion	395.63315855	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF25_orca
O	0.110071	1.140394	-1.788067
H	0.208665	1.711519	-2.550572
H	-0.682689	1.447543	-1.299677
H	1.571748	1.013273	-0.423166
O	-2.073342	1.655527	-0.247442
H	-2.144793	0.746788	0.117760
O	-1.768870	-0.833156	0.726275
H	-2.403974	-1.494020	1.006852
H	-2.921224	1.855672	-0.646373
H	-1.196076	-1.249158	0.002685
O	2.078691	0.745001	0.356487
H	1.445467	0.824471	1.094563
O	-0.266037	-1.706556	-1.153264
H	0.624282	-1.907810	-0.774369
H	-0.125965	-0.902258	-1.673002
O	2.170990	-1.890954	-0.054572
H	2.269913	-0.922318	0.119819
H	2.240886	-2.317260	0.800898
O	-0.016353	0.831852	2.215269
H	-0.493599	1.643212	2.024760
H	-0.594288	0.130854	1.873751

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	0.957767
O1	H3	0.980476
H4	O11	0.967895
O5	H6	0.981980
O5	H9	0.958179
O7	H8	0.958552
O7	H10	1.012291
O11	H12	0.975728
O13	H15	0.967803
O13	H14	0.988298
O16	H17	0.989168
O16	H18	0.958359
O19	H20	0.960397
O19	H21	0.970588

Total SCF energy

	Value	Units
Total Energy	-533.96665261	Eh
Nuclear Repulsion	395.61278251	Eh
Electronic Energy	-929.57943512	Eh
One Electron Energy	-1524.38439915	Eh
Two Electron Energy	594.80496403	Eh
Potential Energy	-1064.73789305	Eh
Kinetic Energy	530.77124044	Eh
Virial Ratio	2.00602032

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.22402	0.17893	-2.04510
y	0.57956	-0.07094	0.50862
z	-0.36245	0.02451	-0.33794
μ [Debye]			5.42501

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96665261	Eh
Dispersion correction	-0.00754771	Eh
Final Single Point Energy	-533.91574269	Eh
Nuclear Repulsion	395.61278251	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF25_orca
O	0.110039	1.138873	-1.788476
H	0.209918	1.709341	-2.551409
H	-0.683108	1.446722	-1.301227
H	1.571303	1.014436	-0.423197
O	-2.071925	1.656572	-0.247489
H	-2.145076	0.747427	0.115888
O	-1.771295	-0.831820	0.726140
H	-2.406257	-1.493014	1.005974
H	-2.919279	1.858743	-0.646567
H	-1.194698	-1.248581	0.005928
O	2.076704	0.744751	0.356920
H	1.442978	0.825568	1.094069
O	-0.266378	-1.706662	-1.151028
H	0.624542	-1.909160	-0.773854
H	-0.126277	-0.902429	-1.670770
O	2.172360	-1.890598	-0.056231
H	2.271221	-0.921548	0.116655
H	2.246033	-2.316045	0.799189
O	-0.017312	0.829164	2.216428
H	-0.493249	1.641278	2.027528
H	-0.596744	0.129601	1.874161

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	0.957850
O1	H3	0.980441
H4	O11	0.967855
O5	H6	0.981804
O5	H9	0.958199
O7	H8	0.958468
O7	H10	1.012353
O11	H12	0.975463
O13	H15	0.967756
O13	H14	0.988435
O16	H17	0.989303
O16	H18	0.958215
O19	H20	0.960067
O19	H21	0.970709

Total SCF energy

	Value	Units
Total Energy	-533.96667188	Eh
Nuclear Repulsion	395.64002722	Eh
Electronic Energy	-929.60669910	Eh
One Electron Energy	-1524.44151915	Eh
Two Electron Energy	594.83482004	Eh
Potential Energy	-1064.73872540	Eh
Kinetic Energy	530.77205352	Eh
Virial Ratio	2.00601881

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.21664	0.17734	-2.03930
y	0.58413	-0.07186	0.51227
z	-0.36637	0.02517	-0.34120
μ [Debye]			5.41443

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96667188	Eh
Dispersion correction	-0.00754778	Eh
Final Single Point Energy	-533.9157457	Eh
Nuclear Repulsion	395.64002722	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF25_orca
O	0.110039	1.138873	-1.788476
H	0.209918	1.709341	-2.551409
H	-0.683108	1.446722	-1.301227
H	1.571303	1.014436	-0.423197
O	-2.071925	1.656572	-0.247489
H	-2.145076	0.747427	0.115888
O	-1.771295	-0.831820	0.726140
H	-2.406257	-1.493014	1.005974
H	-2.919279	1.858743	-0.646567
H	-1.194698	-1.248581	0.005928
O	2.076704	0.744751	0.356920
H	1.442978	0.825568	1.094069
O	-0.266378	-1.706662	-1.151028
H	0.624542	-1.909160	-0.773854
H	-0.126277	-0.902429	-1.670770
O	2.172360	-1.890598	-0.056231
H	2.271221	-0.921548	0.116655
H	2.246033	-2.316045	0.799189
O	-0.017312	0.829164	2.216428
H	-0.493249	1.641278	2.027528
H	-0.596744	0.129601	1.874161

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	0.957850
O1	H3	0.980441
H4	O11	0.967855
O5	H6	0.981804
O5	H9	0.958199
O7	H8	0.958468
O7	H10	1.012353
O11	H12	0.975463
O13	H15	0.967756
O13	H14	0.988435
O16	H17	0.989303
O16	H18	0.958215
O19	H20	0.960067
O19	H21	0.970709

Total SCF energy

	Value	Units
Total Energy	-533.96667395	Eh
Nuclear Repulsion	395.64002722	Eh
Electronic Energy	-929.60670117	Eh
One Electron Energy	-1524.44155925	Eh
Two Electron Energy	594.83485808	Eh
Potential Energy	-1064.73885295	Eh
Kinetic Energy	530.77217900	Eh
Virial Ratio	2.00601858

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.21664	0.17728	-2.03936
y	0.58413	-0.07190	0.51223
z	-0.36637	0.02520	-0.34117
μ [Debye]			5.41454

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96667395	Eh
Dispersion correction	-0.00754778	Eh
Final Single Point Energy	-533.91574777	Eh
Nuclear Repulsion	395.64002722	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