/7H2O/7H2O-solo/gas CONF54

Title:	/7H2O/7H2O-solo/gas CONF54_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496287
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 CONF54_orca
O	-0.976668	1.573735	-0.721449
H	-0.848684	1.591681	0.236421
H	-0.073339	1.679925	-1.103201
H	2.109651	1.549615	-0.846006
O	-1.986308	-1.388159	1.551091
H	-1.964931	-1.312270	0.568776
O	-1.562911	-0.922944	-1.055967
H	-1.385989	0.066124	-0.996910
H	-1.579942	-2.235118	1.747700
H	-2.210469	-1.044256	-1.752202
O	1.570769	1.498056	-1.641950
H	1.559287	0.539202	-1.834016
O	1.338853	-1.276179	-1.493499
H	1.622844	-1.133454	-0.580360
H	0.375756	-1.350120	-1.442522
O	-0.428419	0.687302	2.073358
H	-0.670492	1.132922	2.886359
H	-1.034730	-0.090985	1.975762
O	2.023146	-0.041169	1.062838
H	1.202091	0.248182	1.501653
H	2.622582	-0.308511	1.757638

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	0.966549
O1	H3	0.986415
H4	O11	0.962590
O5	H6	0.985474
O5	H9	0.959754
O7	H10	0.958536
O7	H8	1.006501
O11	H12	0.977968
O13	H14	0.966873
O13	H15	0.967275
O16	H18	0.991397
O16	H17	0.958200
O19	H20	0.974892
O19	H21	0.955794

Total SCF energy

	Value	Units
Total Energy	-533.96638524	Eh
Nuclear Repulsion	394.22046982	Eh
Electronic Energy	-928.18685506	Eh
One Electron Energy	-1521.48289569	Eh
Two Electron Energy	593.29604063	Eh
Potential Energy	-1064.73236582	Eh
Kinetic Energy	530.76598058	Eh
Virial Ratio	2.00602978

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.19418	-0.13066	-0.32484
y	-0.77272	0.11045	-0.66227
z	2.13937	-0.20776	1.93162
μ [Debye]			5.25561

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96638524	Eh
Dispersion correction	-0.00751777	Eh
Final Single Point Energy	-533.91566891	Eh
Nuclear Repulsion	394.22046982	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF54_orca
O	-0.976019	1.573304	-0.720379
H	-0.847626	1.592578	0.237295
H	-0.073292	1.680378	-1.103067
H	2.109500	1.550998	-0.850346
O	-1.984868	-1.387756	1.548850
H	-1.961232	-1.312244	0.566980
O	-1.563392	-0.923031	-1.058524
H	-1.389078	0.066149	-0.996263
H	-1.582939	-2.235560	1.747928
H	-2.213414	-1.043618	-1.753205
O	1.569891	1.497442	-1.644640
H	1.560348	0.538200	-1.834910
O	1.339331	-1.274517	-1.491544
H	1.623203	-1.133575	-0.577427
H	0.376508	-1.351565	-1.441876
O	-0.429821	0.688696	2.073695
H	-0.671934	1.132583	2.887660
H	-1.031604	-0.093049	1.977886
O	2.023264	-0.038752	1.063531
H	1.202015	0.247945	1.504078
H	2.623253	-0.311025	1.757792

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	0.966435
O1	H3	0.986322
H4	O11	0.961743
O5	H6	0.985053
O5	H9	0.959141
O7	H10	0.958985
O7	H8	1.006349
O11	H12	0.977977
O13	H14	0.967501
O13	H15	0.967177
O16	H18	0.991185
O16	H17	0.958224
O19	H20	0.975052
O19	H21	0.957140

Total SCF energy

	Value	Units
Total Energy	-533.96638112	Eh
Nuclear Repulsion	394.22114007	Eh
Electronic Energy	-928.18752119	Eh
One Electron Energy	-1521.49447044	Eh
Two Electron Energy	593.30694925	Eh
Potential Energy	-1064.73183511	Eh
Kinetic Energy	530.76545399	Eh
Virial Ratio	2.00603078

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.19399	-0.13058	-0.32457
y	-0.78457	0.11151	-0.67306
z	2.14795	-0.21014	1.93781
μ [Debye]			5.27902

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96638112	Eh
Dispersion correction	-0.00751549	Eh
Final Single Point Energy	-533.91566857	Eh
Nuclear Repulsion	394.22114007	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF54_orca
O	-0.975418	1.572611	-0.717981
H	-0.845551	1.591671	0.239332
H	-0.073848	1.680034	-1.103039
H	2.109168	1.554113	-0.859620
O	-1.980470	-1.388741	1.545630
H	-1.956780	-1.311872	0.564442
O	-1.566839	-0.923063	-1.061685
H	-1.386550	0.064868	-1.001215
H	-1.585927	-2.238674	1.746456
H	-2.220016	-1.041184	-1.754594
O	1.568247	1.496235	-1.651465
H	1.557619	0.535484	-1.834978
O	1.341231	-1.274802	-1.487193
H	1.622473	-1.130093	-0.572060
H	0.378226	-1.350861	-1.442574
O	-0.428414	0.687399	2.079505
H	-0.673760	1.132598	2.891804
H	-1.034805	-0.089601	1.978614
O	2.024115	-0.039848	1.065926
H	1.204998	0.252417	1.507278
H	2.624396	-0.315105	1.760929

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	0.966270
O1	H3	0.986224
H4	O11	0.960710
O5	H6	0.984480
O5	H9	0.958322
O7	H10	0.959539
O7	H8	1.006066
O11	H12	0.978178
O13	H14	0.968249
O13	H15	0.967034
O16	H18	0.990766
O16	H17	0.958241
O19	H20	0.975276
O19	H21	0.958714

Total SCF energy

	Value	Units
Total Energy	-533.96630737	Eh
Nuclear Repulsion	394.09403798	Eh
Electronic Energy	-928.06034535	Eh
One Electron Energy	-1521.24109503	Eh
Two Electron Energy	593.18074968	Eh
Potential Energy	-1064.73024465	Eh
Kinetic Energy	530.76393728	Eh
Virial Ratio	2.00603351

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.20415	-0.12743	-0.33158
y	-0.77059	0.10743	-0.66316
z	2.14358	-0.20996	1.93362
μ [Debye]			5.26381

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96630737	Eh
Dispersion correction	-0.0075099	Eh
Final Single Point Energy	-533.9156729	Eh
Nuclear Repulsion	394.09403798	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF54_orca
O	-0.975318	1.573067	-0.718122
H	-0.844953	1.591032	0.239179
H	-0.073872	1.679344	-1.103687
H	2.110458	1.555230	-0.861618
O	-1.980320	-1.388462	1.544954
H	-1.957287	-1.312186	0.563517
O	-1.566654	-0.922585	-1.062407
H	-1.388825	0.065596	-1.000097
H	-1.586470	-2.238954	1.746128
H	-2.220162	-1.040822	-1.754636
O	1.567904	1.495919	-1.652803
H	1.557481	0.534934	-1.835422
O	1.341616	-1.274385	-1.485717
H	1.621810	-1.128218	-0.570778
H	0.378686	-1.351490	-1.441719
O	-0.428551	0.688188	2.079560
H	-0.674331	1.132119	2.892415
H	-1.032264	-0.091060	1.979033
O	2.024441	-0.039112	1.066623
H	1.204764	0.250859	1.508238
H	2.623941	-0.315430	1.760872

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	0.966304
O1	H3	0.986185
H4	O11	0.961174
O5	H6	0.984666
O5	H9	0.958606
O7	H10	0.959288
O7	H8	1.005986
O11	H12	0.978238
O13	H14	0.967981
O13	H15	0.967014
O16	H18	0.990859
O16	H17	0.958236
O19	H20	0.975181
O19	H21	0.957984

Total SCF energy

	Value	Units
Total Energy	-533.96631370	Eh
Nuclear Repulsion	394.09018831	Eh
Electronic Energy	-928.05650200	Eh
One Electron Energy	-1521.23344955	Eh
Two Electron Energy	593.17694754	Eh
Potential Energy	-1064.73083813	Eh
Kinetic Energy	530.76452444	Eh
Virial Ratio	2.00603241

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.20581	-0.12664	-0.33245
y	-0.77768	0.10850	-0.66918
z	2.14520	-0.21031	1.93488
μ [Debye]			5.27207

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.9663137	Eh
Dispersion correction	-0.00750956	Eh
Final Single Point Energy	-533.91568118	Eh
Nuclear Repulsion	394.09018831	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF54_orca
O	-0.974687	1.573292	-0.716940
H	-0.842814	1.589837	0.240253
H	-0.074128	1.679879	-1.104207
H	2.114350	1.562307	-0.872768
O	-1.979275	-1.388449	1.542316
H	-1.956146	-1.313392	0.560433
O	-1.568340	-0.921694	-1.065081
H	-1.391303	0.066229	-1.000478
H	-1.589794	-2.241160	1.744912
H	-2.223684	-1.038407	-1.755172
O	1.565032	1.494393	-1.659726
H	1.558929	0.532225	-1.837101
O	1.342769	-1.271395	-1.478825
H	1.619673	-1.123524	-0.563585
H	0.380240	-1.353932	-1.437415
O	-0.427763	0.687851	2.081758
H	-0.676984	1.130767	2.894140
H	-1.027329	-0.094583	1.980263
O	2.024883	-0.038404	1.068509
H	1.206361	0.251941	1.511457
H	2.622105	-0.320192	1.760771

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	0.966376
O1	H3	0.986075
H4	O11	0.962115
O5	H6	0.985019
O5	H9	0.959092
O7	H10	0.958813
O7	H8	1.005737
O11	H12	0.978400
O13	H14	0.967577
O13	H15	0.966948
O16	H18	0.990951
O16	H17	0.958254
O19	H20	0.974926
O19	H21	0.956716

Total SCF energy

	Value	Units
Total Energy	-533.96629788	Eh
Nuclear Repulsion	394.08712881	Eh
Electronic Energy	-928.05342669	Eh
One Electron Energy	-1521.23783718	Eh
Two Electron Energy	593.18441049	Eh
Potential Energy	-1064.73222100	Eh
Kinetic Energy	530.76592312	Eh
Virial Ratio	2.00602973

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.20456	-0.12556	-0.33012
y	-0.78508	0.10954	-0.67554
z	2.14540	-0.21197	1.93342
μ [Debye]			5.27290

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96629788	Eh
Dispersion correction	-0.00750678	Eh
Final Single Point Energy	-533.91568709	Eh
Nuclear Repulsion	394.08712881	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF54_orca
O	-0.973838	1.573423	-0.716876
H	-0.840721	1.589533	0.240129
H	-0.073681	1.678646	-1.105529
H	2.114724	1.564047	-0.877079
O	-1.979058	-1.389227	1.541959
H	-1.956518	-1.312529	0.560180
O	-1.569034	-0.921434	-1.065130
H	-1.392568	0.066514	-0.999618
H	-1.589170	-2.241904	1.742977
H	-2.224431	-1.037908	-1.755360
O	1.565490	1.494605	-1.663445
H	1.555381	0.531538	-1.836557
O	1.344000	-1.271604	-1.475812
H	1.619524	-1.120095	-0.560480
H	0.381328	-1.352452	-1.436069
O	-0.427629	0.686919	2.082414
H	-0.677435	1.130017	2.894498
H	-1.028215	-0.094529	1.979928
O	2.025764	-0.036988	1.069425
H	1.206313	0.250323	1.512658
H	2.621868	-0.323306	1.761297

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	0.966353
O1	H3	0.986106
H4	O11	0.961692
O5	H6	0.985028
O5	H9	0.958895
O7	H10	0.958921
O7	H8	1.005720
O11	H12	0.978554
O13	H14	0.967833
O13	H15	0.966878
O16	H18	0.990892
O16	H17	0.958238
O19	H20	0.974937
O19	H21	0.957081

Total SCF energy

	Value	Units
Total Energy	-533.96629016	Eh
Nuclear Repulsion	394.04849105	Eh
Electronic Energy	-928.01478121	Eh
One Electron Energy	-1521.15267178	Eh
Two Electron Energy	593.13789057	Eh
Potential Energy	-1064.73239155	Eh
Kinetic Energy	530.76610139	Eh
Virial Ratio	2.00602938

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.21225	-0.12403	-0.33627
y	-0.78533	0.10960	-0.67573
z	2.14408	-0.21100	1.93308
μ [Debye]			5.27476

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96629016	Eh
Dispersion correction	-0.0075069	Eh
Final Single Point Energy	-533.91569041	Eh
Nuclear Repulsion	394.04849105	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF54_orca
O	-0.973838	1.573423	-0.716876
H	-0.840721	1.589533	0.240129
H	-0.073681	1.678646	-1.105529
H	2.114724	1.564047	-0.877079
O	-1.979058	-1.389227	1.541959
H	-1.956518	-1.312529	0.560180
O	-1.569034	-0.921434	-1.065130
H	-1.392568	0.066514	-0.999618
H	-1.589170	-2.241904	1.742977
H	-2.224431	-1.037908	-1.755360
O	1.565490	1.494605	-1.663445
H	1.555381	0.531538	-1.836557
O	1.344000	-1.271604	-1.475812
H	1.619524	-1.120095	-0.560480
H	0.381328	-1.352452	-1.436069
O	-0.427629	0.686919	2.082414
H	-0.677435	1.130017	2.894498
H	-1.028215	-0.094529	1.979928
O	2.025764	-0.036988	1.069425
H	1.206313	0.250323	1.512658
H	2.621868	-0.323306	1.761297

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	0.966353
O1	H3	0.986106
H4	O11	0.961692
O5	H6	0.985028
O5	H9	0.958895
O7	H10	0.958921
O7	H8	1.005720
O11	H12	0.978554
O13	H14	0.967833
O13	H15	0.966878
O16	H18	0.990892
O16	H17	0.958238
O19	H20	0.974937
O19	H21	0.957081

Total SCF energy

	Value	Units
Total Energy	-533.96628741	Eh
Nuclear Repulsion	394.04849105	Eh
Electronic Energy	-928.01477846	Eh
One Electron Energy	-1521.15268356	Eh
Two Electron Energy	593.13790510	Eh
Potential Energy	-1064.73222744	Eh
Kinetic Energy	530.76594003	Eh
Virial Ratio	2.00602968

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.21225	-0.12396	-0.33621
y	-0.78533	0.10963	-0.67570
z	2.14408	-0.21101	1.93307
μ [Debye]			5.27469

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96628741	Eh
Dispersion correction	-0.0075069	Eh
Final Single Point Energy	-533.91568766	Eh
Nuclear Repulsion	394.04849105	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