/7H2O/7H2O-solo/gas CONF35

Title:	/7H2O/7H2O-solo/gas CONF35_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496249
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 CONF35_orca
O	-0.717118	0.732665	-1.746804
H	-0.360084	1.285598	-1.034826
H	-1.679904	0.713457	-1.568847
H	2.679502	-0.095757	0.705061
O	-1.671152	-0.422856	1.348392
H	-1.204303	-1.109606	0.854116
O	-3.251979	0.408113	-0.720551
H	-2.840796	0.080069	0.108195
H	-1.044397	0.319529	1.350792
H	-3.785812	1.162848	-0.467201
O	2.694633	0.848908	0.997936
H	3.300303	1.288002	0.397087
O	-0.010829	-1.637426	-0.866790
H	-0.293692	-2.305824	-1.493558
H	-0.243868	-0.756320	-1.279017
O	2.505348	-1.645314	0.088261
H	1.611121	-1.692780	-0.321373
H	2.507988	-2.307980	0.785233
O	0.200424	1.698932	0.811083
H	1.143578	1.406788	0.907377
H	0.133323	2.541791	1.262257

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	0.969598
O1	H3	0.979283
H4	O11	0.989139
O5	H6	0.966376
O5	H9	0.971578
O7	H10	0.958535
O7	H8	0.981583
O11	H12	0.959510
O13	H15	1.000293
O13	H14	0.958961
O16	H18	0.961719
O16	H17	0.984731
O19	H20	0.992048
O19	H21	0.958369

Total SCF energy

	Value	Units
Total Energy	-533.96643592	Eh
Nuclear Repulsion	385.09069849	Eh
Electronic Energy	-919.05713440	Eh
One Electron Energy	-1503.39762170	Eh
Two Electron Energy	584.34048730	Eh
Potential Energy	-1064.72698478	Eh
Kinetic Energy	530.76054886	Eh
Virial Ratio	2.00604018

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.35318	0.09973	0.45290
y	0.46926	-0.10606	0.36320
z	0.31816	-0.04324	0.27493
μ [Debye]			1.63274

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96643592	Eh
Dispersion correction	-0.00717236	Eh
Final Single Point Energy	-533.91616525	Eh
Nuclear Repulsion	385.09069849	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF35_orca
O	-0.714877	0.732638	-1.748119
H	-0.360282	1.282517	-1.032588
H	-1.677134	0.704778	-1.568442
H	2.677129	-0.095602	0.703829
O	-1.670094	-0.423774	1.352284
H	-1.208357	-1.106436	0.849067
O	-3.251120	0.409734	-0.719669
H	-2.836360	0.078112	0.105853
H	-1.046786	0.321377	1.347854
H	-3.782778	1.163870	-0.462573
O	2.694379	0.848133	0.998356
H	3.298717	1.287814	0.397624
O	-0.011071	-1.638617	-0.866303
H	-0.295501	-2.304920	-1.494520
H	-0.240684	-0.755250	-1.276507
O	2.504127	-1.644715	0.087550
H	1.610089	-1.690160	-0.320918
H	2.505574	-2.305099	0.782843
O	0.200339	1.698499	0.812426
H	1.144301	1.408195	0.906149
H	0.132676	2.541741	1.262626

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	0.969582
O1	H3	0.979285
H4	O11	0.988777
O5	H6	0.965638
O5	H9	0.971485
O7	H10	0.957852
O7	H8	0.981573
O11	H12	0.958865
O13	H15	1.000663
O13	H14	0.958914
O16	H18	0.958927
O16	H17	0.983979
O19	H20	0.992031
O19	H21	0.958288

Total SCF energy

	Value	Units
Total Energy	-533.96645605	Eh
Nuclear Repulsion	385.13948126	Eh
Electronic Energy	-919.10593731	Eh
One Electron Energy	-1503.46449973	Eh
Two Electron Energy	584.35856242	Eh
Potential Energy	-1064.73744133	Eh
Kinetic Energy	530.77098528	Eh
Virial Ratio	2.00602043

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.34730	0.10205	0.44934
y	0.47206	-0.10610	0.36597
z	0.30568	-0.04071	0.26498
μ [Debye]			1.61969

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96645605	Eh
Dispersion correction	-0.00717839	Eh
Final Single Point Energy	-533.91618352	Eh
Nuclear Repulsion	385.13948126	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF35_orca
O	-0.713096	0.731579	-1.746997
H	-0.357738	1.283582	-1.033461
H	-1.675734	0.708822	-1.569281
H	2.676043	-0.094873	0.702812
O	-1.668763	-0.423682	1.349631
H	-1.205341	-1.108189	0.851270
O	-3.248203	0.409173	-0.719024
H	-2.836745	0.078183	0.107988
H	-1.043473	0.319752	1.349856
H	-3.779125	1.164461	-0.464878
O	2.693156	0.848642	0.997534
H	3.296781	1.289201	0.397168
O	-0.013607	-1.639859	-0.865315
H	-0.297257	-2.306495	-1.493477
H	-0.240872	-0.756710	-1.277227
O	2.501633	-1.642989	0.086545
H	1.607632	-1.690218	-0.320714
H	2.504833	-2.302063	0.781569
O	0.199655	1.698739	0.810040
H	1.141848	1.404834	0.910861
H	0.130665	2.540948	1.261920

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	0.969598
O1	H3	0.979169
H4	O11	0.988623
O5	H6	0.965232
O5	H9	0.971433
O7	H10	0.957564
O7	H8	0.981224
O11	H12	0.958590
O13	H15	1.000636
O13	H14	0.958879
O16	H18	0.957835
O16	H17	0.983528
O19	H20	0.992105
O19	H21	0.958265

Total SCF energy

	Value	Units
Total Energy	-533.96650414	Eh
Nuclear Repulsion	385.33950249	Eh
Electronic Energy	-919.30600662	Eh
One Electron Energy	-1503.87392369	Eh
Two Electron Energy	584.56791707	Eh
Potential Energy	-1064.74455566	Eh
Kinetic Energy	530.77805153	Eh
Virial Ratio	2.00600713

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.34956	0.10204	0.45161
y	0.47280	-0.10662	0.36619
z	0.31595	-0.04257	0.27338
μ [Debye]			1.63305

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96650414	Eh
Dispersion correction	-0.00718283	Eh
Final Single Point Energy	-533.91618504	Eh
Nuclear Repulsion	385.33950249	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF35_orca
O	-0.711136	0.731620	-1.746365
H	-0.355471	1.282760	-1.032252
H	-1.673830	0.709674	-1.568813
H	2.675068	-0.094510	0.702270
O	-1.668278	-0.425265	1.350196
H	-1.204607	-1.109492	0.851396
O	-3.246643	0.409007	-0.718750
H	-2.834845	0.079232	0.108616
H	-1.043633	0.318713	1.350389
H	-3.776832	1.165311	-0.465675
O	2.692143	0.848661	0.998223
H	3.296079	1.290192	0.398716
O	-0.014535	-1.640479	-0.865742
H	-0.298801	-2.308123	-1.492553
H	-0.243844	-0.758098	-1.278104
O	2.500321	-1.641862	0.085823
H	1.606482	-1.690424	-0.321832
H	2.504532	-2.301322	0.781213
O	0.198369	1.696940	0.812870
H	1.143323	1.409392	0.905863
H	0.128439	2.540909	1.261330

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	0.969644
O1	H3	0.979176
H4	O11	0.988661
O5	H6	0.965380
O5	H9	0.971434
O7	H10	0.957676
O7	H8	0.981256
O11	H12	0.958695
O13	H15	1.000610
O13	H14	0.958878
O16	H18	0.958370
O16	H17	0.983610
O19	H20	0.992104
O19	H21	0.958275

Total SCF energy

	Value	Units
Total Energy	-533.96652438	Eh
Nuclear Repulsion	385.39646846	Eh
Electronic Energy	-919.36299284	Eh
One Electron Energy	-1503.98943429	Eh
Two Electron Energy	584.62644145	Eh
Potential Energy	-1064.74287457	Eh
Kinetic Energy	530.77635019	Eh
Virial Ratio	2.00601039

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.35091	0.10285	0.45375
y	0.48025	-0.10845	0.37180
z	0.30635	-0.04059	0.26576
μ [Debye]			1.63696

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96652438	Eh
Dispersion correction	-0.00718435	Eh
Final Single Point Energy	-533.9161862	Eh
Nuclear Repulsion	385.39646846	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF35_orca
O	-0.711136	0.731620	-1.746365
H	-0.355471	1.282760	-1.032252
H	-1.673830	0.709674	-1.568813
H	2.675068	-0.094510	0.702270
O	-1.668278	-0.425265	1.350196
H	-1.204607	-1.109492	0.851396
O	-3.246643	0.409007	-0.718750
H	-2.834845	0.079232	0.108616
H	-1.043633	0.318713	1.350389
H	-3.776832	1.165311	-0.465675
O	2.692143	0.848661	0.998223
H	3.296079	1.290192	0.398716
O	-0.014535	-1.640479	-0.865742
H	-0.298801	-2.308123	-1.492553
H	-0.243844	-0.758098	-1.278104
O	2.500321	-1.641862	0.085823
H	1.606482	-1.690424	-0.321832
H	2.504532	-2.301322	0.781213
O	0.198369	1.696940	0.812870
H	1.143323	1.409392	0.905863
H	0.128439	2.540909	1.261330

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	0.969644
O1	H3	0.979176
H4	O11	0.988661
O5	H6	0.965380
O5	H9	0.971434
O7	H10	0.957676
O7	H8	0.981256
O11	H12	0.958695
O13	H15	1.000610
O13	H14	0.958878
O16	H18	0.958370
O16	H17	0.983610
O19	H20	0.992104
O19	H21	0.958275

Total SCF energy

	Value	Units
Total Energy	-533.96653816	Eh
Nuclear Repulsion	385.39646846	Eh
Electronic Energy	-919.36300662	Eh
One Electron Energy	-1503.99028388	Eh
Two Electron Energy	584.62727726	Eh
Potential Energy	-1064.74376421	Eh
Kinetic Energy	530.77722605	Eh
Virial Ratio	2.00600876

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.35091	0.10284	0.45374
y	0.48025	-0.10843	0.37182
z	0.30635	-0.04063	0.26573
μ [Debye]			1.63693

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96653816	Eh
Dispersion correction	-0.00718435	Eh
Final Single Point Energy	-533.91619997	Eh
Nuclear Repulsion	385.39646846	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