/5H2O/5H2O-solo/gas CONF27_orca

Title:	/5H2O/5H2O-solo/gas CONF27_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495389
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H10O5
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]

15
/5H2O/5H2O-solo/gas CONF27_orca
O	1.745062	-1.299689	-0.202253
H	1.787152	-0.328207	-0.377232
H	1.879064	-1.726333	-1.050007
H	-2.932456	-0.125126	0.158963
O	-0.585806	-1.910974	0.920792
H	0.280204	-1.710815	0.487638
O	1.707362	1.321117	-0.697946
H	0.784810	1.655219	-0.578098
H	-0.369650	-2.121638	1.830583
H	1.982109	1.625592	-1.563834
O	-2.191533	0.188621	0.679662
H	-1.604863	-0.598056	0.804074
O	-0.796926	2.169341	-0.403481
H	-1.346204	1.432913	-0.036358
H	-0.864696	2.875599	0.241241

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	0.988011
O1	H3	0.958472
H4	O11	0.958401
O5	H9	0.958552
O5	H6	0.988767
O7	H8	0.988479
O7	H10	0.958099
O11	H12	0.989202
O13	H14	0.989349
O13	H15	0.958676

Total SCF energy

	Value	Units
Total Energy	-381.39485844	Eh
Nuclear Repulsion	207.39037512	Eh
Electronic Energy	-588.78523356	Eh
One Electron Energy	-938.76117574	Eh
Two Electron Energy	349.97594218	Eh
Potential Energy	-760.56533939	Eh
Kinetic Energy	379.17048095	Eh
Virial Ratio	2.00586643

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.13388	0.01672	-0.11716
y	0.03522	-0.02336	0.01186
z	-0.56316	0.08313	-0.48003
μ [Debye]			1.25632

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39485844	Eh
Dispersion correction	-0.00397631	Eh
Final Single Point Energy	-381.36274927	Eh
Nuclear Repulsion	207.39037512	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF27_orca
O	1.744365	-1.298528	-0.199874
H	1.785209	-0.327782	-0.377084
H	1.880246	-1.726399	-1.045974
H	-2.929348	-0.124386	0.157806
O	-0.586082	-1.913170	0.920787
H	0.279916	-1.712519	0.488021
O	1.705889	1.322767	-0.699150
H	0.783658	1.657303	-0.576980
H	-0.371355	-2.129876	1.829367
H	1.977808	1.623669	-1.566710
O	-2.189345	0.188660	0.679909
H	-1.601725	-0.597297	0.804381
O	-0.797846	2.172254	-0.404758
H	-1.344872	1.434874	-0.036521
H	-0.862845	2.877962	0.240576

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	0.987633
O1	H3	0.957822
H4	O11	0.958224
O5	H9	0.958429
O5	H6	0.988686
O7	H8	0.988610
O7	H10	0.957675
O11	H12	0.989201
O13	H14	0.989225
O13	H15	0.958491

Total SCF energy

	Value	Units
Total Energy	-381.39484378	Eh
Nuclear Repulsion	207.37916826	Eh
Electronic Energy	-588.77401204	Eh
One Electron Energy	-938.73620982	Eh
Two Electron Energy	349.96219778	Eh
Potential Energy	-760.56881178	Eh
Kinetic Energy	379.17396800	Eh
Virial Ratio	2.00585714

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.13091	0.01616	-0.11475
y	0.02629	-0.02230	0.00399
z	-0.56347	0.08333	-0.48014
μ [Debye]			1.25483

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39484378	Eh
Dispersion correction	-0.0039762	Eh
Final Single Point Energy	-381.36274537	Eh
Nuclear Repulsion	207.37916826	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF27_orca
O	1.743407	-1.296361	-0.194762
H	1.781822	-0.325942	-0.372291
H	1.883993	-1.724431	-1.039678
H	-2.923621	-0.121021	0.156471
O	-0.586515	-1.918996	0.919433
H	0.281144	-1.716145	0.491444
O	1.702492	1.325453	-0.703227
H	0.781075	1.662242	-0.580865
H	-0.377391	-2.147238	1.826452
H	1.971761	1.618466	-1.574112
O	-2.183147	0.188240	0.679910
H	-1.598663	-0.599712	0.805316
O	-0.798646	2.177961	-0.405071
H	-1.343721	1.440562	-0.034757
H	-0.860234	2.884399	0.239628

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	0.987272
O1	H3	0.957544
H4	O11	0.958088
O5	H9	0.958390
O5	H6	0.988512
O7	H8	0.988640
O7	H10	0.957498
O11	H12	0.989048
O13	H14	0.988937
O13	H15	0.958376

Total SCF energy

	Value	Units
Total Energy	-381.39483143	Eh
Nuclear Repulsion	207.35338174	Eh
Electronic Energy	-588.74821317	Eh
One Electron Energy	-938.68625953	Eh
Two Electron Energy	349.93804636	Eh
Potential Energy	-760.56979105	Eh
Kinetic Energy	379.17495962	Eh
Virial Ratio	2.00585448

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.13236	0.01649	-0.11587
y	0.01547	-0.02124	-0.00577
z	-0.56181	0.08368	-0.47813
μ [Debye]			1.25058

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39483143	Eh
Dispersion correction	-0.00397424	Eh
Final Single Point Energy	-381.36274728	Eh
Nuclear Repulsion	207.35338174	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF27_orca
O	1.743407	-1.296361	-0.194762
H	1.781822	-0.325942	-0.372291
H	1.883993	-1.724431	-1.039678
H	-2.923621	-0.121021	0.156471
O	-0.586515	-1.918996	0.919433
H	0.281144	-1.716145	0.491444
O	1.702492	1.325453	-0.703227
H	0.781075	1.662242	-0.580865
H	-0.377391	-2.147238	1.826452
H	1.971761	1.618466	-1.574112
O	-2.183147	0.188240	0.679910
H	-1.598663	-0.599712	0.805316
O	-0.798646	2.177961	-0.405071
H	-1.343721	1.440562	-0.034757
H	-0.860234	2.884399	0.239628

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	0.987272
O1	H3	0.957544
H4	O11	0.958088
O5	H9	0.958390
O5	H6	0.988512
O7	H8	0.988640
O7	H10	0.957498
O11	H12	0.989048
O13	H14	0.988937
O13	H15	0.958376

Total SCF energy

	Value	Units
Total Energy	-381.39483780	Eh
Nuclear Repulsion	207.35338174	Eh
Electronic Energy	-588.74821954	Eh
One Electron Energy	-938.68653206	Eh
Two Electron Energy	349.93831252	Eh
Potential Energy	-760.57017486	Eh
Kinetic Energy	379.17533706	Eh
Virial Ratio	2.00585349

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.13236	0.01648	-0.11588
y	0.01547	-0.02117	-0.00570
z	-0.56181	0.08366	-0.47814
μ [Debye]			1.25061

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.3948378	Eh
Dispersion correction	-0.00397424	Eh
Final Single Point Energy	-381.36275365	Eh
Nuclear Repulsion	207.35338174	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License