/7H2O/7H2O-solo/gas CONF107

Title:	/7H2O/7H2O-solo/gas CONF107_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496173
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 CONF107_orca
O	-1.502870	2.130002	-0.519547
H	-0.618047	2.019400	-0.061738
H	-1.950585	2.843247	-0.063006
H	1.960837	0.856110	-2.162480
O	-1.024480	-1.851728	0.255524
H	-1.676900	-1.220494	-0.168110
O	-2.697133	-0.160529	-0.770569
H	-2.833216	-0.250029	-1.715298
H	-1.503406	-2.663396	0.432135
H	-2.295126	0.745796	-0.645566
O	2.337438	0.678581	-1.298579
H	2.158163	-0.267133	-1.121969
O	1.700256	-1.894210	-0.551604
H	2.027858	-1.871304	0.351290
H	0.736325	-1.949961	-0.447174
O	0.513179	-0.601431	2.149441
H	-0.143518	-1.058264	1.589736
H	0.145305	-0.569911	3.033388
O	0.777371	1.793166	0.670710
H	1.419352	1.514118	-0.014133
H	0.728638	1.041227	1.285343

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	H3	0.957913
O1	H2	1.002364
H4	O11	0.958994
O5	H9	0.958836
O5	H6	1.001785
O7	H10	0.999330
O7	H8	0.958667
O11	H12	0.978624
O13	H15	0.971173
O13	H14	0.960763
O16	H18	0.957960
O16	H17	0.976328
O19	H21	0.972400
O19	H20	0.979294

Total SCF energy

	Value	Units
Total Energy	-533.96237131	Eh
Nuclear Repulsion	383.45201736	Eh
Electronic Energy	-917.41438867	Eh
One Electron Energy	-1500.23497108	Eh
Two Electron Energy	582.82058241	Eh
Potential Energy	-1064.76427388	Eh
Kinetic Energy	530.80190257	Eh
Virial Ratio	2.00595414

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.70787	0.19573	-1.51214
y	-0.84759	-0.01737	-0.86495
z	0.35098	-0.06641	0.28457
μ [Debye]			4.48660

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96237131	Eh
Dispersion correction	-0.00687976	Eh
Final Single Point Energy	-533.91389895	Eh
Nuclear Repulsion	383.45201736	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF107_orca
O	-1.504592	2.130627	-0.517627
H	-0.619448	2.020344	-0.060449
H	-1.951862	2.843656	-0.060208
H	1.967515	0.855195	-2.164575
O	-1.026208	-1.853023	0.256149
H	-1.679742	-1.221424	-0.165605
O	-2.695776	-0.161102	-0.772402
H	-2.831596	-0.249454	-1.717397
H	-1.503160	-2.665835	0.431454
H	-2.296141	0.745901	-0.646344
O	2.337106	0.678246	-1.298845
H	2.158289	-0.267941	-1.123211
O	1.699819	-1.891844	-0.553016
H	2.028572	-1.873110	0.349836
H	0.736270	-1.949906	-0.446624
O	0.513932	-0.603710	2.151346
H	-0.145064	-1.056793	1.591899
H	0.145802	-0.566653	3.034586
O	0.777348	1.793961	0.669809
H	1.419543	1.515059	-0.014976
H	0.728833	1.041065	1.283997

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	1.002324
O1	H3	0.957963
H4	O11	0.957808
O5	H9	0.958581
O5	H6	1.001948
O7	H10	0.999126
O7	H8	0.958785
O11	H12	0.978822
O13	H15	0.971142
O13	H14	0.961026
O16	H18	0.957604
O16	H17	0.975982
O19	H21	0.972848
O19	H20	0.979352

Total SCF energy

	Value	Units
Total Energy	-533.96233648	Eh
Nuclear Repulsion	383.37950476	Eh
Electronic Energy	-917.34184123	Eh
One Electron Energy	-1500.09559388	Eh
Two Electron Energy	582.75375264	Eh
Potential Energy	-1064.76513440	Eh
Kinetic Energy	530.80279793	Eh
Virial Ratio	2.00595238

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.70255	0.19512	-1.50743
y	-0.84585	-0.01780	-0.86365
z	0.35089	-0.06756	0.28332
μ [Debye]			4.47422

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96233648	Eh
Dispersion correction	-0.00687508	Eh
Final Single Point Energy	-533.91390825	Eh
Nuclear Repulsion	383.37950476	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF107_orca
O	-1.507819	2.131404	-0.514597
H	-0.620769	2.021363	-0.061133
H	-1.953348	2.844086	-0.054881
H	1.976339	0.854447	-2.166703
O	-1.028252	-1.854290	0.257919
H	-1.678573	-1.221760	-0.167711
O	-2.695169	-0.162434	-0.773915
H	-2.828978	-0.249141	-1.719408
H	-1.505640	-2.667359	0.430170
H	-2.297191	0.744824	-0.645622
O	2.338932	0.676534	-1.298662
H	2.156087	-0.269110	-1.123083
O	1.698983	-1.891477	-0.554540
H	2.028104	-1.873545	0.348300
H	0.735326	-1.946296	-0.447113
O	0.513185	-0.602767	2.153488
H	-0.143738	-1.061355	1.596691
H	0.146272	-0.562901	3.036928
O	0.777371	1.795245	0.667880
H	1.418275	1.515796	-0.018025
H	0.730042	1.041992	1.281827

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	1.002296
O1	H3	0.957993
H4	O11	0.957404
O5	H9	0.958463
O5	H6	1.002084
O7	H10	0.998981
O7	H8	0.958843
O11	H12	0.979032
O13	H15	0.971175
O13	H14	0.961126
O16	H18	0.957434
O16	H17	0.975640
O19	H21	0.972914
O19	H20	0.979446

Total SCF energy

	Value	Units
Total Energy	-533.96229449	Eh
Nuclear Repulsion	383.26541923	Eh
Electronic Energy	-917.22771372	Eh
One Electron Energy	-1499.86765494	Eh
Two Electron Energy	582.63994123	Eh
Potential Energy	-1064.76502558	Eh
Kinetic Energy	530.80273109	Eh
Virial Ratio	2.00595242

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.69157	0.19243	-1.49914
y	-0.84351	-0.01842	-0.86192
z	0.34550	-0.06663	0.27887
μ [Debye]			4.45221

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96229449	Eh
Dispersion correction	-0.00687037	Eh
Final Single Point Energy	-533.91391102	Eh
Nuclear Repulsion	383.26541923	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF107_orca
O	-1.509374	2.132351	-0.512916
H	-0.622438	2.021880	-0.059599
H	-1.955274	2.843870	-0.051805
H	1.981232	0.853371	-2.168719
O	-1.028502	-1.854632	0.258227
H	-1.679609	-1.222941	-0.167234
O	-2.694670	-0.162828	-0.775034
H	-2.826030	-0.248863	-1.720870
H	-1.504950	-2.668495	0.430045
H	-2.297119	0.744338	-0.644934
O	2.340000	0.675949	-1.298226
H	2.156788	-0.269565	-1.122344
O	1.697326	-1.890836	-0.555429
H	2.027398	-1.873473	0.346940
H	0.733760	-1.946528	-0.447317
O	0.513645	-0.603097	2.153820
H	-0.145545	-1.059255	1.597699
H	0.147125	-0.560958	3.037549
O	0.777455	1.795164	0.666714
H	1.417862	1.515428	-0.019476
H	0.730356	1.042373	1.280721

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	1.002175
O1	H3	0.957972
H4	O11	0.958098
O5	H9	0.958591
O5	H6	1.001993
O7	H10	0.998961
O7	H8	0.958782
O11	H12	0.979029
O13	H15	0.971210
O13	H14	0.960999
O16	H18	0.957648
O16	H17	0.975644
O19	H21	0.972583
O19	H20	0.979403

Total SCF energy

	Value	Units
Total Energy	-533.96229781	Eh
Nuclear Repulsion	383.24479038	Eh
Electronic Energy	-917.20708819	Eh
One Electron Energy	-1499.82932633	Eh
Two Electron Energy	582.62223814	Eh
Potential Energy	-1064.76457002	Eh
Kinetic Energy	530.80227220	Eh
Virial Ratio	2.00595330

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.68820	0.19162	-1.49658
y	-0.84315	-0.01877	-0.86192
z	0.34655	-0.06693	0.27962
μ [Debye]			4.44695

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96229781	Eh
Dispersion correction	-0.00686914	Eh
Final Single Point Energy	-533.91391401	Eh
Nuclear Repulsion	383.24479038	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF107_orca
O	-1.509374	2.132351	-0.512916
H	-0.622438	2.021880	-0.059599
H	-1.955274	2.843870	-0.051805
H	1.981232	0.853371	-2.168719
O	-1.028502	-1.854632	0.258227
H	-1.679609	-1.222941	-0.167234
O	-2.694670	-0.162828	-0.775034
H	-2.826030	-0.248863	-1.720870
H	-1.504950	-2.668495	0.430045
H	-2.297119	0.744338	-0.644934
O	2.340000	0.675949	-1.298226
H	2.156788	-0.269565	-1.122344
O	1.697326	-1.890836	-0.555429
H	2.027398	-1.873473	0.346940
H	0.733760	-1.946528	-0.447317
O	0.513645	-0.603097	2.153820
H	-0.145545	-1.059255	1.597699
H	0.147125	-0.560958	3.037549
O	0.777455	1.795164	0.666714
H	1.417862	1.515428	-0.019476
H	0.730356	1.042373	1.280721

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	1.002175
O1	H3	0.957972
H4	O11	0.958098
O5	H9	0.958591
O5	H6	1.001993
O7	H10	0.998961
O7	H8	0.958782
O11	H12	0.979029
O13	H15	0.971210
O13	H14	0.960999
O16	H18	0.957648
O16	H17	0.975644
O19	H21	0.972583
O19	H20	0.979403

Total SCF energy

	Value	Units
Total Energy	-533.96229689	Eh
Nuclear Repulsion	383.24479038	Eh
Electronic Energy	-917.20708727	Eh
One Electron Energy	-1499.82925353	Eh
Two Electron Energy	582.62216626	Eh
Potential Energy	-1064.76451085	Eh
Kinetic Energy	530.80221396	Eh
Virial Ratio	2.00595341

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.68820	0.19163	-1.49657
y	-0.84315	-0.01876	-0.86191
z	0.34655	-0.06696	0.27959
μ [Debye]			4.44690

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96229689	Eh
Dispersion correction	-0.00686914	Eh
Final Single Point Energy	-533.91391309	Eh
Nuclear Repulsion	383.24479038	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