/7H2O/7H2O-solo/gas CONF28

Title:	/7H2O/7H2O-solo/gas CONF28_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496235
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 CONF28_orca
O	0.032389	1.197290	-1.721716
H	-0.133575	1.869019	-2.383708
H	-0.675721	1.275440	-1.051760
H	1.647290	0.964241	-0.424033
O	-1.722823	1.092450	0.386002
H	-1.720720	0.083195	0.443786
O	-1.602006	-1.477287	0.390092
H	-0.767451	-1.716375	0.823102
H	-2.642984	1.361303	0.417709
H	-1.390008	-1.662421	-0.549059
O	2.055471	0.671158	0.400589
H	1.554243	1.135693	1.098941
O	-0.288612	-1.701386	-2.027354
H	0.449931	-1.986319	-1.472915
H	-0.135667	-0.755028	-2.156288
O	1.235164	-1.861079	0.513157
H	1.600938	-0.942006	0.512879
H	1.887238	-2.410531	0.948989
O	0.282642	1.907561	2.134594
H	0.321402	2.863528	2.132614
H	-0.521193	1.671293	1.637203

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	0.957600
O1	H3	0.977941
H4	O11	0.965666
O5	H6	1.010910
O5	H9	0.959158
O7	H10	0.980419
O7	H8	0.970125
O11	H12	0.977097
O13	H15	0.967269
O13	H14	0.966455
O16	H17	0.989184
O16	H18	0.957626
O19	H20	0.956754
O19	H21	0.974357

Total SCF energy

	Value	Units
Total Energy	-533.96781173	Eh
Nuclear Repulsion	395.77741335	Eh
Electronic Energy	-929.74522508	Eh
One Electron Energy	-1524.66609705	Eh
Two Electron Energy	594.92087196	Eh
Potential Energy	-1064.72905727	Eh
Kinetic Energy	530.76124554	Eh
Virial Ratio	2.00604145

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.42511	-0.08347	-0.50858
y	1.74264	-0.13977	1.60287
z	-0.14422	0.04113	-0.10309
μ [Debye]			4.28236

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96781173	Eh
Dispersion correction	-0.00758196	Eh
Final Single Point Energy	-533.91584747	Eh
Nuclear Repulsion	395.77741335	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF28_orca
O	0.031628	1.195216	-1.722837
H	-0.132166	1.868907	-2.383812
H	-0.671555	1.279847	-1.048413
H	1.646474	0.964535	-0.423931
O	-1.723162	1.091079	0.386244
H	-1.721348	0.081630	0.445045
O	-1.601221	-1.477565	0.390666
H	-0.765757	-1.716246	0.822286
H	-2.643265	1.360475	0.416876
H	-1.390953	-1.663785	-0.548503
O	2.054160	0.670515	0.400830
H	1.553060	1.135640	1.098777
O	-0.289918	-1.700910	-2.028848
H	0.448356	-1.987502	-1.475337
H	-0.135551	-0.754236	-2.155894
O	1.234479	-1.860295	0.516039
H	1.603179	-0.942511	0.510154
H	1.887135	-2.410719	0.949717
O	0.281320	1.908074	2.135927
H	0.321620	2.865074	2.132553
H	-0.520565	1.672514	1.635281

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	0.957902
O1	H3	0.977996
H4	O11	0.965860
O5	H6	1.011162
O5	H9	0.959220
O7	H10	0.980270
O7	H8	0.970188
O11	H12	0.977022
O13	H15	0.967554
O13	H14	0.966208
O16	H17	0.989091
O16	H18	0.957603
O19	H20	0.957854
O19	H21	0.974246

Total SCF energy

	Value	Units
Total Energy	-533.96779567	Eh
Nuclear Repulsion	395.76747612	Eh
Electronic Energy	-929.73527179	Eh
One Electron Energy	-1524.64807881	Eh
Two Electron Energy	594.91280702	Eh
Potential Energy	-1064.72559629	Eh
Kinetic Energy	530.75780061	Eh
Virial Ratio	2.00604795

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.41278	-0.08534	-0.49811
y	1.74912	-0.14170	1.60742
z	-0.15086	0.04156	-0.10930
μ [Debye]			4.28643

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96779567	Eh
Dispersion correction	-0.00758152	Eh
Final Single Point Energy	-533.91584159	Eh
Nuclear Repulsion	395.76747612	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF28_orca
O	0.034888	1.196248	-1.720351
H	-0.130101	1.868232	-2.383169
H	-0.672667	1.276218	-1.050023
H	1.645173	0.963954	-0.424459
O	-1.722283	1.089915	0.387343
H	-1.721069	0.080000	0.446055
O	-1.599103	-1.477647	0.391834
H	-0.761430	-1.715322	0.820062
H	-2.642258	1.360137	0.416385
H	-1.392482	-1.663947	-0.547919
O	2.053347	0.669356	0.400069
H	1.552857	1.134912	1.098102
O	-0.291324	-1.699891	-2.031485
H	0.446851	-1.987998	-1.479130
H	-0.137437	-0.752161	-2.154086
O	1.235944	-1.860776	0.513135
H	1.600096	-0.941264	0.515643
H	1.885858	-2.410673	0.951510
O	0.281162	1.909711	2.135962
H	0.320502	2.867745	2.131555
H	-0.520578	1.672989	1.635778

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	0.958181
O1	H3	0.977941
H4	O11	0.966044
O5	H6	1.011621
O5	H9	0.959280
O7	H10	0.980069
O7	H8	0.970343
O11	H12	0.976976
O13	H15	0.967938
O13	H14	0.965921
O16	H18	0.957574
O16	H17	0.988997
O19	H20	0.958852
O19	H21	0.974171

Total SCF energy

	Value	Units
Total Energy	-533.96782857	Eh
Nuclear Repulsion	395.80230515	Eh
Electronic Energy	-929.77013372	Eh
One Electron Energy	-1524.71739297	Eh
Two Electron Energy	594.94725925	Eh
Potential Energy	-1064.72422893	Eh
Kinetic Energy	530.75640037	Eh
Virial Ratio	2.00605066

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.42613	-0.08197	-0.50809
y	1.74711	-0.14205	1.60506
z	-0.14709	0.03994	-0.10715
μ [Debye]			4.28794

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96782857	Eh
Dispersion correction	-0.00758418	Eh
Final Single Point Energy	-533.9158454	Eh
Nuclear Repulsion	395.80230515	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF28_orca
O	0.036483	1.196477	-1.718896
H	-0.128766	1.867663	-2.382246
H	-0.673813	1.273469	-1.051119
H	1.644183	0.963206	-0.423775
O	-1.721424	1.089860	0.387487
H	-1.718922	0.079772	0.446719
O	-1.597687	-1.477401	0.392779
H	-0.758970	-1.715080	0.819273
H	-2.641589	1.359248	0.416684
H	-1.393051	-1.663468	-0.547346
O	2.053043	0.669253	0.400627
H	1.552717	1.134619	1.098843
O	-0.292900	-1.698785	-2.032890
H	0.446542	-1.988179	-1.482830
H	-0.138188	-0.751202	-2.154951
O	1.233513	-1.860122	0.517360
H	1.602449	-0.942347	0.510738
H	1.884475	-2.410907	0.953012
O	0.281030	1.911417	2.135275
H	0.318885	2.868943	2.130321
H	-0.522062	1.673301	1.637742

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	0.958035
O1	H3	0.977944
H4	O11	0.966030
O5	H6	1.011826
O5	H9	0.959232
O7	H10	0.979965
O7	H8	0.970482
O11	H12	0.976933
O13	H15	0.967858
O13	H14	0.965966
O16	H17	0.989176
O16	H18	0.957553
O19	H20	0.958287
O19	H21	0.974266

Total SCF energy

	Value	Units
Total Energy	-533.96783929	Eh
Nuclear Repulsion	395.84337673	Eh
Electronic Energy	-929.81121602	Eh
One Electron Energy	-1524.80053732	Eh
Two Electron Energy	594.98932130	Eh
Potential Energy	-1064.72462503	Eh
Kinetic Energy	530.75678574	Eh
Virial Ratio	2.00604995

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.42469	-0.08188	-0.50657
y	1.73767	-0.14073	1.59694
z	-0.16016	0.04139	-0.11877
μ [Debye]			4.26911

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96783929	Eh
Dispersion correction	-0.00758554	Eh
Final Single Point Energy	-533.91584782	Eh
Nuclear Repulsion	395.84337673	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF28_orca
O	0.036483	1.196477	-1.718896
H	-0.128766	1.867663	-2.382246
H	-0.673813	1.273469	-1.051119
H	1.644183	0.963206	-0.423775
O	-1.721424	1.089860	0.387487
H	-1.718922	0.079772	0.446719
O	-1.597687	-1.477401	0.392779
H	-0.758970	-1.715080	0.819273
H	-2.641589	1.359248	0.416684
H	-1.393051	-1.663468	-0.547346
O	2.053043	0.669253	0.400627
H	1.552717	1.134619	1.098843
O	-0.292900	-1.698785	-2.032890
H	0.446542	-1.988179	-1.482830
H	-0.138188	-0.751202	-2.154951
O	1.233513	-1.860122	0.517360
H	1.602449	-0.942347	0.510738
H	1.884475	-2.410907	0.953012
O	0.281030	1.911417	2.135275
H	0.318885	2.868943	2.130321
H	-0.522062	1.673301	1.637742

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	0.958035
O1	H3	0.977944
H4	O11	0.966030
O5	H6	1.011826
O5	H9	0.959232
O7	H10	0.979965
O7	H8	0.970482
O11	H12	0.976933
O13	H15	0.967858
O13	H14	0.965966
O16	H17	0.989176
O16	H18	0.957553
O19	H20	0.958287
O19	H21	0.974266

Total SCF energy

	Value	Units
Total Energy	-533.96784262	Eh
Nuclear Repulsion	395.84337673	Eh
Electronic Energy	-929.81121935	Eh
One Electron Energy	-1524.80067626	Eh
Two Electron Energy	594.98945691	Eh
Potential Energy	-1064.72483858	Eh
Kinetic Energy	530.75699597	Eh
Virial Ratio	2.00604956

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.42469	-0.08191	-0.50660
y	1.73767	-0.14065	1.59702
z	-0.16016	0.04149	-0.11867
μ [Debye]			4.26931

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96784262	Eh
Dispersion correction	-0.00758554	Eh
Final Single Point Energy	-533.91585114	Eh
Nuclear Repulsion	395.84337673	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