/7H2O/7H2O-solo/gas CONF24

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF24_orca
O	-0.527961	0.113560	-1.977703
H	-0.572013	-0.027828	-2.924811
H	-0.115748	-0.687643	-1.590310
H	2.348699	0.427130	-0.149140
O	-1.150942	-1.158281	1.525327
H	-1.899356	-0.884567	0.963653
O	-2.774495	0.290345	-0.253898
H	-2.116261	0.279500	-0.967803
H	-0.538629	-1.591150	0.912448
H	-2.578146	1.095175	0.233962
O	2.770641	-0.467678	-0.028856
H	3.080644	-0.491230	0.878584
O	0.681090	-1.897302	-0.601667
H	1.532756	-1.437117	-0.350681
H	0.917044	-2.762077	-0.941480
O	1.359882	1.736207	-0.331790
H	0.765168	1.738097	0.447018
H	0.782207	1.488953	-1.065302
O	-0.421352	1.402900	1.702842
H	-0.619130	0.434854	1.741585
H	-0.334444	1.703544	2.607907

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	0.958616
O1	H3	0.980775
H4	O11	0.996586
O5	H9	0.968464
O5	H6	0.974946
O7	H8	0.971108
O7	H10	0.961411
O11	H12	0.959220
O13	H14	1.000050
O13	H15	0.958636
O16	H18	0.965859
O16	H17	0.979913
O19	H21	0.957644
O19	H20	0.988802

Total SCF energy

	Value	Units
Total Energy	-533.96746472	Eh
Nuclear Repulsion	395.47609648	Eh
Electronic Energy	-929.44356120	Eh
One Electron Energy	-1524.02032475	Eh
Two Electron Energy	594.57676355	Eh
Potential Energy	-1064.73505306	Eh
Kinetic Energy	530.76758835	Eh
Virial Ratio	2.00602877

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.64847	0.01633	0.66480
y	-0.62749	0.00476	-0.62272
z	-0.22713	-0.08608	-0.31321
μ [Debye]			2.44837

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96746472	Eh
Dispersion correction	-0.00754428	Eh
Final Single Point Energy	-533.91635783	Eh
Nuclear Repulsion	395.47609648	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF24_orca
O	-0.529644	0.113672	-1.978167
H	-0.569144	-0.026300	-2.925212
H	-0.115503	-0.686346	-1.590004
H	2.350129	0.427804	-0.148284
O	-1.154126	-1.157958	1.527058
H	-1.900462	-0.886548	0.961274
O	-2.776581	0.290704	-0.252496
H	-2.119203	0.275640	-0.967236
H	-0.539038	-1.592600	0.918120
H	-2.576722	1.095752	0.232698
O	2.770342	-0.467670	-0.027501
H	3.080697	-0.491183	0.879155
O	0.681001	-1.896697	-0.599510
H	1.534423	-1.437638	-0.352497
H	0.914254	-2.761206	-0.941882
O	1.361138	1.736282	-0.332525
H	0.764908	1.738954	0.445243
H	0.783596	1.494009	-1.067959
O	-0.422295	1.402148	1.702308
H	-0.615020	0.433012	1.739813
H	-0.333099	1.701562	2.607482

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	0.958148
O1	H3	0.980924
H4	O11	0.996515
O5	H9	0.968531
O5	H6	0.975086
O7	H8	0.971198
O7	H10	0.960968
O11	H12	0.958592
O13	H14	1.000040
O13	H15	0.958646
O16	H18	0.965978
O16	H17	0.980010
O19	H21	0.957572
O19	H20	0.988825

Total SCF energy

	Value	Units
Total Energy	-533.96739743	Eh
Nuclear Repulsion	395.40071550	Eh
Electronic Energy	-929.36811293	Eh
One Electron Energy	-1523.87179569	Eh
Two Electron Energy	594.50368276	Eh
Potential Energy	-1064.73583194	Eh
Kinetic Energy	530.76843451	Eh
Virial Ratio	2.00602704

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.66601	0.01358	0.67959
y	-0.62931	0.00655	-0.62275
z	-0.23940	-0.08245	-0.32186
μ [Debye]			2.48168

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96739743	Eh
Dispersion correction	-0.00754058	Eh
Final Single Point Energy	-533.91635338	Eh
Nuclear Repulsion	395.4007155	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF24_orca
O	-0.529619	0.114678	-1.979026
H	-0.567905	-0.025804	-2.925903
H	-0.116327	-0.685186	-1.589677
H	2.350569	0.427606	-0.148926
O	-1.154420	-1.159119	1.528437
H	-1.900867	-0.884977	0.963991
O	-2.776857	0.289154	-0.252528
H	-2.120653	0.275508	-0.968282
H	-0.540681	-1.593603	0.918199
H	-2.576832	1.093819	0.233065
O	2.770426	-0.467917	-0.027550
H	3.081584	-0.490843	0.878677
O	0.681020	-1.896137	-0.600000
H	1.533544	-1.437569	-0.348968
H	0.914880	-2.760354	-0.942626
O	1.362580	1.737127	-0.333553
H	0.766580	1.738584	0.444380
H	0.784854	1.495850	-1.069136
O	-0.420144	1.400395	1.701765
H	-0.619692	0.432699	1.741036
H	-0.332388	1.701483	2.606493

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	0.958007
O1	H3	0.980910
H4	O11	0.996481
O5	H9	0.968423
O5	H6	0.975160
O7	H8	0.971130
O7	H10	0.960883
O11	H12	0.958432
O13	H14	1.000049
O13	H15	0.958621
O16	H18	0.965953
O16	H17	0.979999
O19	H21	0.957543
O19	H20	0.988836

Total SCF energy

	Value	Units
Total Energy	-533.96737073	Eh
Nuclear Repulsion	395.35466999	Eh
Electronic Energy	-929.32204071	Eh
One Electron Energy	-1523.77950881	Eh
Two Electron Energy	594.45746809	Eh
Potential Energy	-1064.73651745	Eh
Kinetic Energy	530.76914672	Eh
Virial Ratio	2.00602564

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.65814	0.01471	0.67285
y	-0.62356	0.00572	-0.61785
z	-0.23536	-0.08335	-0.31871
μ [Debye]			2.45916

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96737073	Eh
Dispersion correction	-0.00753792	Eh
Final Single Point Energy	-533.91635561	Eh
Nuclear Repulsion	395.35466999	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF24_orca
O	-0.529619	0.114678	-1.979026
H	-0.567905	-0.025804	-2.925903
H	-0.116327	-0.685186	-1.589677
H	2.350569	0.427606	-0.148926
O	-1.154420	-1.159119	1.528437
H	-1.900867	-0.884977	0.963991
O	-2.776857	0.289154	-0.252528
H	-2.120653	0.275508	-0.968282
H	-0.540681	-1.593603	0.918199
H	-2.576832	1.093819	0.233065
O	2.770426	-0.467917	-0.027550
H	3.081584	-0.490843	0.878677
O	0.681020	-1.896137	-0.600000
H	1.533544	-1.437569	-0.348968
H	0.914880	-2.760354	-0.942626
O	1.362580	1.737127	-0.333553
H	0.766580	1.738584	0.444380
H	0.784854	1.495850	-1.069136
O	-0.420144	1.400395	1.701765
H	-0.619692	0.432699	1.741036
H	-0.332388	1.701483	2.606493

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	0.958007
O1	H3	0.980910
H4	O11	0.996481
O5	H9	0.968423
O5	H6	0.975160
O7	H8	0.971130
O7	H10	0.960883
O11	H12	0.958432
O13	H14	1.000049
O13	H15	0.958621
O16	H18	0.965953
O16	H17	0.979999
O19	H21	0.957543
O19	H20	0.988836

Total SCF energy

	Value	Units
Total Energy	-533.96737336	Eh
Nuclear Repulsion	395.35466999	Eh
Electronic Energy	-929.32204334	Eh
One Electron Energy	-1523.77961475	Eh
Two Electron Energy	594.45757141	Eh
Potential Energy	-1064.73667972	Eh
Kinetic Energy	530.76930636	Eh
Virial Ratio	2.00602534

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.65814	0.01477	0.67291
y	-0.62356	0.00569	-0.61787
z	-0.23536	-0.08336	-0.31872
μ [Debye]			2.45932

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96737336	Eh
Dispersion correction	-0.00753792	Eh
Final Single Point Energy	-533.91635824	Eh
Nuclear Repulsion	395.35466999	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-solo/gas CONF24_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496227
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 )

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