/7H2O/7H2O-solo/gas CONF101

Title:	/7H2O/7H2O-solo/gas CONF101_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496167
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 CONF101_orca
O	-1.631882	1.286660	0.654994
H	-0.945804	1.084676	1.335610
H	-1.883760	0.418016	0.318177
H	0.799775	-0.014002	-3.016621
O	-0.418153	2.320102	-1.398479
H	-1.063242	2.800162	-1.919454
O	-1.395734	-1.387720	-0.707590
H	-0.739933	-0.995125	-1.314455
H	-0.894997	2.024477	-0.567580
H	-1.981201	-1.926179	-1.240809
O	0.521433	0.032186	-2.100562
H	0.176573	0.961453	-1.936112
O	2.242119	-0.367949	0.077702
H	3.140065	-0.091150	-0.107081
H	1.734999	-0.217228	-0.738556
O	0.276881	-2.278525	1.515639
H	-0.367410	-2.140901	0.807000
H	1.127219	-2.098486	1.101007
O	0.379857	0.467965	2.251470
H	0.228836	-0.492319	2.294826
H	1.137204	0.525434	1.655961

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	0.987289
O1	H3	0.965107
H4	O11	0.958526
O5	H9	1.002580
O5	H6	0.958130
O7	H8	0.975956
O7	H10	0.957618
O11	H12	1.004743
O13	H14	0.957637
O13	H15	0.972710
O16	H18	0.963020
O16	H17	0.967585
O19	H21	0.965147
O19	H20	0.973053

Total SCF energy

	Value	Units
Total Energy	-533.96221073	Eh
Nuclear Repulsion	393.59675369	Eh
Electronic Energy	-927.55896441	Eh
One Electron Energy	-1520.37812293	Eh
Two Electron Energy	592.81915852	Eh
Potential Energy	-1064.73366881	Eh
Kinetic Energy	530.77145809	Eh
Virial Ratio	2.00601154

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.43223	-0.10312	0.32911
y	-0.25521	0.07718	-0.17803
z	-3.25822	0.29987	-2.95835
μ [Debye]			7.57943

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96221073	Eh
Dispersion correction	-0.00746206	Eh
Final Single Point Energy	-533.91258308	Eh
Nuclear Repulsion	393.59675369	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF101_orca
O	-1.631181	1.286956	0.655932
H	-0.946399	1.083298	1.337692
H	-1.883922	0.418822	0.317687
H	0.799946	-0.013706	-3.015858
O	-0.419081	2.320974	-1.398616
H	-1.065278	2.798863	-1.920520
O	-1.395589	-1.390442	-0.707725
H	-0.741901	-0.992747	-1.313411
H	-0.896915	2.024022	-0.568527
H	-1.978413	-1.931112	-1.242170
O	0.523304	0.033638	-2.099339
H	0.177075	0.962352	-1.933569
O	2.245173	-0.373228	0.076218
H	3.142177	-0.094063	-0.108415
H	1.735193	-0.217930	-0.737342
O	0.277345	-2.281157	1.513527
H	-0.369496	-2.132152	0.809473
H	1.124961	-2.095846	1.097636
O	0.379998	0.468885	2.253286
H	0.227499	-0.491437	2.290770
H	1.138350	0.527556	1.658357

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	0.987522
O1	H3	0.965373
H4	O11	0.958530
O5	H9	1.002773
O5	H6	0.958297
O7	H8	0.975871
O7	H10	0.957935
O11	H12	1.004920
O13	H14	0.957412
O13	H15	0.972665
O16	H18	0.962163
O16	H17	0.967625
O19	H21	0.965650
O19	H20	0.973077

Total SCF energy

	Value	Units
Total Energy	-533.96215631	Eh
Nuclear Repulsion	393.47879899	Eh
Electronic Energy	-927.44095530	Eh
One Electron Energy	-1520.12410975	Eh
Two Electron Energy	592.68315445	Eh
Potential Energy	-1064.73225196	Eh
Kinetic Energy	530.77009565	Eh
Virial Ratio	2.00601402

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.41863	-0.10160	0.31702
y	-0.23750	0.07739	-0.16011
z	-3.25849	0.29934	-2.95915
μ [Debye]			7.57555

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96215631	Eh
Dispersion correction	-0.00746158	Eh
Final Single Point Energy	-533.91258114	Eh
Nuclear Repulsion	393.47879899	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF101_orca
O	-1.631746	1.286691	0.655731
H	-0.946470	1.083684	1.337380
H	-1.884869	0.418351	0.318062
H	0.800294	-0.013623	-3.014576
O	-0.420745	2.321718	-1.398823
H	-1.068597	2.797404	-1.920859
O	-1.397338	-1.387779	-0.707765
H	-0.740211	-0.994213	-1.312202
H	-0.897523	2.024847	-0.567988
H	-1.974911	-1.935304	-1.241320
O	0.524027	0.035436	-2.098058
H	0.178286	0.964362	-1.932279
O	2.245224	-0.372493	0.076584
H	3.143636	-0.098961	-0.109158
H	1.736378	-0.222248	-0.738540
O	0.274655	-2.276036	1.511725
H	-0.369985	-2.131547	0.804874
H	1.123212	-2.097186	1.095634
O	0.379161	0.470068	2.252855
H	0.230196	-0.490673	2.292810
H	1.140171	0.529042	1.660997

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	0.987654
O1	H3	0.965456
H4	O11	0.958507
O5	H9	1.002864
O5	H6	0.958390
O7	H8	0.975733
O7	H10	0.958152
O11	H12	1.004949
O13	H14	0.957321
O13	H15	0.972587
O16	H18	0.961857
O16	H17	0.967510
O19	H21	0.965873
O19	H20	0.973042

Total SCF energy

	Value	Units
Total Energy	-533.96219991	Eh
Nuclear Repulsion	393.56792036	Eh
Electronic Energy	-927.53012028	Eh
One Electron Energy	-1520.31532918	Eh
Two Electron Energy	592.78520890	Eh
Potential Energy	-1064.73198450	Eh
Kinetic Energy	530.76978458	Eh
Virial Ratio	2.00601469

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.43543	-0.10598	0.32945
y	-0.26742	0.08122	-0.18620
z	-3.25591	0.29989	-2.95602
μ [Debye]			7.57493

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96219991	Eh
Dispersion correction	-0.00746221	Eh
Final Single Point Energy	-533.91258538	Eh
Nuclear Repulsion	393.56792036	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF101_orca
O	-1.632265	1.287394	0.656361
H	-0.944699	1.085148	1.335887
H	-1.886588	0.419069	0.320132
H	0.801396	-0.013703	-3.013015
O	-0.422113	2.321336	-1.398762
H	-1.070967	2.795474	-1.920836
O	-1.395350	-1.389484	-0.708218
H	-0.741524	-0.992817	-1.314168
H	-0.897403	2.025729	-0.566673
H	-1.972879	-1.937692	-1.240585
O	0.524857	0.035939	-2.096698
H	0.177288	0.964502	-1.932516
O	2.246286	-0.378319	0.075170
H	3.144995	-0.103811	-0.108165
H	1.737158	-0.217721	-0.737909
O	0.273489	-2.272768	1.510566
H	-0.370800	-2.131884	0.802466
H	1.123004	-2.095208	1.094423
O	0.379239	0.470485	2.253505
H	0.230416	-0.490403	2.292983
H	1.139307	0.530275	1.661137

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	0.987626
O1	H3	0.965256
H4	O11	0.958423
O5	H9	1.002824
O5	H6	0.958321
O7	H8	0.975709
O7	H10	0.957855
O11	H12	1.004982
O13	H14	0.957415
O13	H15	0.972677
O16	H18	0.962485
O16	H17	0.967658
O19	H21	0.965494
O19	H20	0.973146

Total SCF energy

	Value	Units
Total Energy	-533.96221907	Eh
Nuclear Repulsion	393.59831310	Eh
Electronic Energy	-927.56053218	Eh
One Electron Energy	-1520.37802297	Eh
Two Electron Energy	592.81749080	Eh
Potential Energy	-1064.73291503	Eh
Kinetic Energy	530.77069595	Eh
Virial Ratio	2.00601300

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.43317	-0.10735	0.32583
y	-0.25987	0.08079	-0.17908
z	-3.25510	0.29935	-2.95575
μ [Debye]			7.57213

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96221907	Eh
Dispersion correction	-0.00746256	Eh
Final Single Point Energy	-533.91258896	Eh
Nuclear Repulsion	393.5983131	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF101_orca
O	-1.632265	1.287394	0.656361
H	-0.944699	1.085148	1.335887
H	-1.886588	0.419069	0.320132
H	0.801396	-0.013703	-3.013015
O	-0.422113	2.321336	-1.398762
H	-1.070967	2.795474	-1.920836
O	-1.395350	-1.389484	-0.708218
H	-0.741524	-0.992817	-1.314168
H	-0.897403	2.025729	-0.566673
H	-1.972879	-1.937692	-1.240585
O	0.524857	0.035939	-2.096698
H	0.177288	0.964502	-1.932516
O	2.246286	-0.378319	0.075170
H	3.144995	-0.103811	-0.108165
H	1.737158	-0.217721	-0.737909
O	0.273489	-2.272768	1.510566
H	-0.370800	-2.131884	0.802466
H	1.123004	-2.095208	1.094423
O	0.379239	0.470485	2.253505
H	0.230416	-0.490403	2.292983
H	1.139307	0.530275	1.661137

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	0.987626
O1	H3	0.965256
H4	O11	0.958423
O5	H9	1.002824
O5	H6	0.958321
O7	H8	0.975709
O7	H10	0.957855
O11	H12	1.004982
O13	H14	0.957415
O13	H15	0.972677
O16	H18	0.962485
O16	H17	0.967658
O19	H21	0.965494
O19	H20	0.973146

Total SCF energy

	Value	Units
Total Energy	-533.96221916	Eh
Nuclear Repulsion	393.59831310	Eh
Electronic Energy	-927.56053226	Eh
One Electron Energy	-1520.37795892	Eh
Two Electron Energy	592.81742666	Eh
Potential Energy	-1064.73292508	Eh
Kinetic Energy	530.77070592	Eh
Virial Ratio	2.00601298

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.43317	-0.10737	0.32580
y	-0.25987	0.08068	-0.17919
z	-3.25510	0.29935	-2.95575
μ [Debye]			7.57214

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96221916	Eh
Dispersion correction	-0.00746256	Eh
Final Single Point Energy	-533.91258904	Eh
Nuclear Repulsion	393.5983131	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