/5H2O/5H2O-solo/gas CONF22

Title:	/5H2O/5H2O-solo/gas CONF22_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495381
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 )
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 CONF22_orca
O	-0.943757	-0.948128	1.721229
H	-0.832002	-0.519348	2.571584
H	-0.024735	-1.126974	1.402372
H	-2.771391	1.111305	0.315851
O	1.549084	-1.314556	0.871721
H	1.742125	-0.700800	0.120188
O	-0.351507	1.461617	-1.749505
H	-0.658895	1.230688	-2.627555
H	1.712822	-2.195194	0.528860
H	-1.053451	1.134491	-1.134165
O	-2.219009	0.476469	-0.141450
H	-1.792522	-0.074429	0.559386
O	1.973787	0.306393	-1.185320
H	1.114639	0.735063	-1.423134
H	2.580063	1.025862	-1.005227

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	0.958877
O1	H3	0.989069
H4	O11	0.957740
O5	H6	0.989325
O5	H9	0.959107
O7	H10	0.989131
O7	H8	0.958534
O11	H12	0.988206
O13	H15	0.957935
O13	H14	0.989166

Total SCF energy

	Value	Units
Total Energy	-381.39480930	Eh
Nuclear Repulsion	207.45141429	Eh
Electronic Energy	-588.84622359	Eh
One Electron Energy	-938.88285970	Eh
Two Electron Energy	350.03663611	Eh
Potential Energy	-760.56347976	Eh
Kinetic Energy	379.16867047	Eh
Virial Ratio	2.00587110

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00045	-0.00602	-0.00647
y	0.54692	-0.06636	0.48056
z	0.22874	-0.04376	0.18498
μ [Debye]			1.30896

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.3948093	Eh
Dispersion correction	-0.00397822	Eh
Final Single Point Energy	-381.36268957	Eh
Nuclear Repulsion	207.45141429	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF22_orca
O	-0.943594	-0.947328	1.721464
H	-0.832567	-0.523520	2.573751
H	-0.024958	-1.126540	1.402041
H	-2.766379	1.112628	0.318961
O	1.548422	-1.315377	0.872338
H	1.741433	-0.702542	0.120413
O	-0.352808	1.463834	-1.753278
H	-0.659077	1.230066	-2.630874
H	1.715330	-2.196022	0.532821
H	-1.054074	1.136026	-1.138026
O	-2.216188	0.477936	-0.141245
H	-1.791182	-0.076637	0.557413
O	1.970601	0.307172	-1.184770
H	1.112220	0.737040	-1.422398
H	2.578074	1.025726	-1.003773

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	0.958297
O1	H3	0.988959
H4	O11	0.957775
O5	H6	0.989046
O5	H9	0.958470
O7	H10	0.988821
O7	H8	0.958448
O11	H12	0.988081
O13	H15	0.958177
O13	H14	0.988975

Total SCF energy

	Value	Units
Total Energy	-381.39481554	Eh
Nuclear Repulsion	207.46724001	Eh
Electronic Energy	-588.86205556	Eh
One Electron Energy	-938.91579400	Eh
Two Electron Energy	350.05373845	Eh
Potential Energy	-760.56766526	Eh
Kinetic Energy	379.17284972	Eh
Virial Ratio	2.00586003

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.00495	-0.00621	-0.00125
y	0.53583	-0.06530	0.47053
z	0.23416	-0.04409	0.19006
μ [Debye]			1.28988

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39481554	Eh
Dispersion correction	-0.00397799	Eh
Final Single Point Energy	-381.36270091	Eh
Nuclear Repulsion	207.46724001	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF22_orca
O	-0.942569	-0.950142	1.721024
H	-0.837581	-0.540569	2.580161
H	-0.023427	-1.128728	1.403801
H	-2.751655	1.119811	0.322339
O	1.548308	-1.317549	0.875296
H	1.736688	-0.705858	0.122183
O	-0.356984	1.470354	-1.766349
H	-0.661419	1.226717	-2.641879
H	1.724370	-2.198415	0.543710
H	-1.054494	1.140834	-1.148583
O	-2.207875	0.481375	-0.140426
H	-1.784011	-0.073133	0.558540
O	1.961107	0.309751	-1.182530
H	1.104715	0.741191	-1.423345
H	2.570086	1.026822	-0.999089

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	0.957543
O1	H3	0.988608
H4	O11	0.957835
O5	H6	0.988348
O5	H9	0.957534
O7	H10	0.988301
O7	H8	0.958432
O11	H12	0.987772
O13	H15	0.958487
O13	H14	0.988706

Total SCF energy

	Value	Units
Total Energy	-381.39481085	Eh
Nuclear Repulsion	207.46000144	Eh
Electronic Energy	-588.85481229	Eh
One Electron Energy	-938.90123422	Eh
Two Electron Energy	350.04642193	Eh
Potential Energy	-760.57201678	Eh
Kinetic Energy	379.17720593	Eh
Virial Ratio	2.00584847

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.01606	-0.00552	0.01054
y	0.51697	-0.06473	0.45224
z	0.25288	-0.04668	0.20619
μ [Debye]			1.26363

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39481085	Eh
Dispersion correction	-0.00397627	Eh
Final Single Point Energy	-381.36271419	Eh
Nuclear Repulsion	207.46000144	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF22_orca
O	-0.943191	-0.953914	1.720412
H	-0.842496	-0.551346	2.583909
H	-0.022583	-1.132406	1.406834
H	-2.742424	1.126458	0.327236
O	1.549529	-1.316957	0.878217
H	1.733878	-0.705939	0.123558
O	-0.358794	1.472094	-1.774396
H	-0.663955	1.223638	-2.648401
H	1.729273	-2.198470	0.548829
H	-1.054277	1.143787	-1.153467
O	-2.204195	0.486085	-0.139488
H	-1.779795	-0.072398	0.556447
O	1.957151	0.311143	-1.180704
H	1.102053	0.742153	-1.427414
H	2.565085	1.028539	-0.996709

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	0.958033
O1	H3	0.988792
H4	O11	0.957914
O5	H6	0.988351
O5	H9	0.958055
O7	H10	0.988451
O7	H8	0.958508
O11	H12	0.988101
O13	H15	0.958173
O13	H14	0.988852

Total SCF energy

	Value	Units
Total Energy	-381.39481034	Eh
Nuclear Repulsion	207.40234665	Eh
Electronic Energy	-588.79715699	Eh
One Electron Energy	-938.79004634	Eh
Two Electron Energy	349.99288935	Eh
Potential Energy	-760.56863857	Eh
Kinetic Energy	379.17382823	Eh
Virial Ratio	2.00585742

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.01978	-0.00593	0.01384
y	0.50534	-0.06294	0.44240
z	0.26031	-0.04792	0.21239
μ [Debye]			1.24786

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39481034	Eh
Dispersion correction	-0.00397413	Eh
Final Single Point Energy	-381.3627203	Eh
Nuclear Repulsion	207.40234665	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF22_orca
O	-0.945123	-0.963027	1.719412
H	-0.847144	-0.562894	2.584592
H	-0.023055	-1.137025	1.406858
H	-2.733991	1.135421	0.331013
O	1.552065	-1.314914	0.882736
H	1.732554	-0.702783	0.127638
O	-0.359925	1.470142	-1.782799
H	-0.667669	1.220508	-2.655514
H	1.733622	-2.195803	0.551344
H	-1.054701	1.145590	-1.158742
O	-2.199530	0.492453	-0.136276
H	-1.776320	-0.068085	0.558837
O	1.954402	0.311490	-1.178714
H	1.100018	0.740961	-1.431057
H	2.560057	1.030436	-0.994455

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	0.958250
O1	H3	0.989027
H4	O11	0.957818
O5	H6	0.988663
O5	H9	0.958514
O7	H10	0.988683
O7	H8	0.958465
O11	H12	0.988176
O13	H15	0.957942
O13	H14	0.988987

Total SCF energy

	Value	Units
Total Energy	-381.39480954	Eh
Nuclear Repulsion	207.34273990	Eh
Electronic Energy	-588.73754944	Eh
One Electron Energy	-938.66982955	Eh
Two Electron Energy	349.93228010	Eh
Potential Energy	-760.56494375	Eh
Kinetic Energy	379.17013421	Eh
Virial Ratio	2.00586722

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.01631	-0.00617	0.01014
y	0.51110	-0.06299	0.44811
z	0.25952	-0.04879	0.21074
μ [Debye]			1.25894

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39480954	Eh
Dispersion correction	-0.00397233	Eh
Final Single Point Energy	-381.36272634	Eh
Nuclear Repulsion	207.3427399	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF22_orca
O	-0.949966	-0.981209	1.713950
H	-0.861214	-0.592526	2.585818
H	-0.023771	-1.147735	1.409162
H	-2.711063	1.158487	0.344421
O	1.556502	-1.308918	0.891697
H	1.730768	-0.696474	0.135005
O	-0.362685	1.466217	-1.802718
H	-0.676876	1.208682	-2.670954
H	1.744544	-2.188265	0.558931
H	-1.052258	1.148315	-1.169130
O	-2.188654	0.509844	-0.128720
H	-1.770077	-0.061348	0.560392
O	1.947980	0.313252	-1.174743
H	1.094244	0.737293	-1.438878
H	2.547792	1.036863	-0.989332

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	0.958700
O1	H3	0.989173
H4	O11	0.957868
O5	H6	0.988959
O5	H9	0.958824
O7	H10	0.988942
O7	H8	0.958579
O11	H12	0.988100
O13	H15	0.958000
O13	H14	0.989163

Total SCF energy

	Value	Units
Total Energy	-381.39480605	Eh
Nuclear Repulsion	207.25784440	Eh
Electronic Energy	-588.65265045	Eh
One Electron Energy	-938.50071600	Eh
Two Electron Energy	349.84806555	Eh
Potential Energy	-760.56091642	Eh
Kinetic Energy	379.16611037	Eh
Virial Ratio	2.00587789

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.01310	-0.00761	0.00549
y	0.50351	-0.06011	0.44340
z	0.27177	-0.05244	0.21933
μ [Debye]			1.25744

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39480605	Eh
Dispersion correction	-0.00396953	Eh
Final Single Point Energy	-381.36272949	Eh
Nuclear Repulsion	207.2578444	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF22_orca
O	-0.952615	-0.985810	1.710748
H	-0.864899	-0.601865	2.584526
H	-0.026177	-1.148800	1.405615
H	-2.702984	1.166549	0.351515
O	1.556572	-1.306019	0.893810
H	1.730603	-0.693642	0.137150
O	-0.363225	1.462260	-1.806174
H	-0.678225	1.202130	-2.673224
H	1.748233	-2.184596	0.561543
H	-1.053132	1.148411	-1.171456
O	-2.186966	0.515542	-0.125409
H	-1.770162	-0.060994	0.560051
O	1.947792	0.314007	-1.173889
H	1.094140	0.736291	-1.440531
H	2.546314	1.039015	-0.989367

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	0.958434
O1	H3	0.988918
H4	O11	0.957884
O5	H6	0.988851
O5	H9	0.958662
O7	H10	0.988605
O7	H8	0.958472
O11	H12	0.987914
O13	H15	0.958078
O13	H14	0.989011

Total SCF energy

	Value	Units
Total Energy	-381.39481410	Eh
Nuclear Repulsion	207.28548328	Eh
Electronic Energy	-588.68029738	Eh
One Electron Energy	-938.55506695	Eh
Two Electron Energy	349.87476957	Eh
Potential Energy	-760.56464013	Eh
Kinetic Energy	379.16982603	Eh
Virial Ratio	2.00586805

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.01714	-0.00829	0.00885
y	0.50153	-0.05972	0.44181
z	0.27272	-0.05227	0.22046
μ [Debye]			1.25523

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.3948141	Eh
Dispersion correction	-0.0039702	Eh
Final Single Point Energy	-381.3627335	Eh
Nuclear Repulsion	207.28548328	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF22_orca
O	-0.952615	-0.985810	1.710748
H	-0.864899	-0.601865	2.584526
H	-0.026177	-1.148800	1.405615
H	-2.702984	1.166549	0.351515
O	1.556572	-1.306019	0.893810
H	1.730603	-0.693642	0.137150
O	-0.363225	1.462260	-1.806174
H	-0.678225	1.202130	-2.673224
H	1.748233	-2.184596	0.561543
H	-1.053132	1.148411	-1.171456
O	-2.186966	0.515542	-0.125409
H	-1.770162	-0.060994	0.560051
O	1.947792	0.314007	-1.173889
H	1.094140	0.736291	-1.440531
H	2.546314	1.039015	-0.989367

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	0.958434
O1	H3	0.988918
H4	O11	0.957884
O5	H6	0.988851
O5	H9	0.958662
O7	H10	0.988605
O7	H8	0.958472
O11	H12	0.987914
O13	H15	0.958078
O13	H14	0.989011

Total SCF energy

	Value	Units
Total Energy	-381.39481498	Eh
Nuclear Repulsion	207.28548328	Eh
Electronic Energy	-588.68029826	Eh
One Electron Energy	-938.55511414	Eh
Two Electron Energy	349.87481588	Eh
Potential Energy	-760.56469843	Eh
Kinetic Energy	379.16988345	Eh
Virial Ratio	2.00586790

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.01714	-0.00829	0.00886
y	0.50153	-0.05973	0.44180
z	0.27272	-0.05227	0.22045
μ [Debye]			1.25521

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39481498	Eh
Dispersion correction	-0.0039702	Eh
Final Single Point Energy	-381.36273438	Eh
Nuclear Repulsion	207.28548328	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

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