/5H2O/5H2O-solo/gas CONF20_orca

Title:	/5H2O/5H2O-solo/gas CONF20_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495377
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 )

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF20_orca
O	-1.614209	0.677938	0.941606
H	-1.140974	-0.005577	1.463313
H	-1.988517	0.178878	0.211228
H	0.004032	-1.681480	0.997118
O	0.059775	-1.736675	-0.741281
H	0.517212	-0.995748	-1.203236
O	1.240990	0.374068	-1.870394
H	0.884585	1.119573	-1.328665
H	0.122478	-2.503427	-1.310300
H	2.191436	0.406103	-1.751188
O	-0.134299	-1.392353	1.923014
H	0.723669	-1.094680	2.229135
O	0.259317	2.195634	-0.206300
H	-0.444689	1.695219	0.272118
H	-0.157921	2.991298	-0.538141

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	0.960531
O1	H2	0.981490
H4	O11	0.979803
O5	H6	0.985710
O5	H9	0.956882
O7	H8	0.988065
O7	H10	0.958428
O11	H12	0.958347
O13	H14	0.987382
O13	H15	0.957751

Total SCF energy

	Value	Units
Total Energy	-381.39193591	Eh
Nuclear Repulsion	212.08104915	Eh
Electronic Energy	-593.47298507	Eh
One Electron Energy	-947.97281170	Eh
Two Electron Energy	354.49982663	Eh
Potential Energy	-760.56199249	Eh
Kinetic Energy	379.17005657	Eh
Virial Ratio	2.00585985

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.90575	-0.15084	0.75490
y	-0.10577	0.05372	-0.05204
z	-0.87557	0.15392	-0.72165
μ [Debye]			2.65781

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39193591	Eh
Dispersion correction	-0.00426859	Eh
Final Single Point Energy	-381.35973135	Eh
Nuclear Repulsion	212.08104915	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF20_orca
O	-1.616222	0.678807	0.940479
H	-1.141233	-0.003876	1.463260
H	-1.995497	0.179015	0.213350
H	0.005339	-1.677087	0.994990
O	0.057132	-1.734798	-0.743627
H	0.523945	-0.996976	-1.202179
O	1.242372	0.374215	-1.873702
H	0.885821	1.119119	-1.330781
H	0.121973	-2.503435	-1.309799
H	2.192412	0.405108	-1.751484
O	-0.135129	-1.387685	1.920533
H	0.724135	-1.100228	2.233420
O	0.260375	2.195881	-0.207375
H	-0.437420	1.693185	0.280273
H	-0.165116	2.987525	-0.539333

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	0.960395
O1	H2	0.982329
H4	O11	0.979854
O5	H6	0.986187
O5	H9	0.956848
O7	H8	0.988319
O7	H10	0.958367
O11	H12	0.958574
O13	H14	0.988646
O13	H15	0.958091

Total SCF energy

	Value	Units
Total Energy	-381.39193345	Eh
Nuclear Repulsion	212.05087137	Eh
Electronic Energy	-593.44280482	Eh
One Electron Energy	-947.92098382	Eh
Two Electron Energy	354.47817900	Eh
Potential Energy	-760.55599211	Eh
Kinetic Energy	379.16405866	Eh
Virial Ratio	2.00587575

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.91335	-0.15209	0.76126
y	-0.12526	0.05487	-0.07039
z	-0.84976	0.14909	-0.70067
μ [Debye]			2.63590

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39193345	Eh
Dispersion correction	-0.00426693	Eh
Final Single Point Energy	-381.35972307	Eh
Nuclear Repulsion	212.05087137	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF20_orca
O	-1.617197	0.679207	0.943346
H	-1.140000	-0.004247	1.463779
H	-2.000685	0.181286	0.217216
H	0.006763	-1.673549	0.993832
O	0.061878	-1.735142	-0.743285
H	0.517215	-0.994498	-1.209015
O	1.245518	0.374323	-1.874488
H	0.887422	1.118511	-1.331332
H	0.122184	-2.503797	-1.309869
H	2.195122	0.405100	-1.748889
O	-0.135138	-1.384722	1.919385
H	0.724845	-1.105278	2.237886
O	0.260746	2.194769	-0.205848
H	-0.440732	1.692156	0.277310
H	-0.165052	2.984650	-0.542005

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	0.960340
O1	H2	0.982689
H4	O11	0.979901
O5	H6	0.986301
O5	H9	0.956810
O7	H8	0.988467
O7	H10	0.958368
O11	H12	0.958698
O13	H14	0.989006
O13	H15	0.958237

Total SCF energy

	Value	Units
Total Energy	-381.39194379	Eh
Nuclear Repulsion	212.02641054	Eh
Electronic Energy	-593.41835434	Eh
One Electron Energy	-947.87515623	Eh
Two Electron Energy	354.45680189	Eh
Potential Energy	-760.55308202	Eh
Kinetic Energy	379.16113822	Eh
Virial Ratio	2.00588353

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.89518	-0.14693	0.74825
y	-0.13029	0.05307	-0.07722
z	-0.85675	0.15178	-0.70497
μ [Debye]			2.62042

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39194379	Eh
Dispersion correction	-0.00426465	Eh
Final Single Point Energy	-381.35973229	Eh
Nuclear Repulsion	212.02641054	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF20_orca
O	-1.616417	0.680373	0.948463
H	-1.137170	-0.004577	1.464587
H	-2.003835	0.184839	0.222749
H	0.007458	-1.671883	0.991304
O	0.060420	-1.733226	-0.745080
H	0.523792	-0.995387	-1.206810
O	1.246016	0.374815	-1.875310
H	0.888357	1.118128	-1.331114
H	0.123203	-2.502927	-1.309994
H	2.195672	0.405072	-1.749294
O	-0.136237	-1.386191	1.917598
H	0.722437	-1.107582	2.239370
O	0.259350	2.192651	-0.205305
H	-0.447020	1.691760	0.271157
H	-0.163137	2.982904	-0.544287

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	0.960368
O1	H2	0.982455
H4	O11	0.979943
O5	H6	0.986060
O5	H9	0.956822
O7	H8	0.988222
O7	H10	0.958458
O11	H12	0.958374
O13	H14	0.988366
O13	H15	0.958073

Total SCF energy

	Value	Units
Total Energy	-381.39195177	Eh
Nuclear Repulsion	212.05808148	Eh
Electronic Energy	-593.45003325	Eh
One Electron Energy	-947.93665885	Eh
Two Electron Energy	354.48662561	Eh
Potential Energy	-760.55828216	Eh
Kinetic Energy	379.16633040	Eh
Virial Ratio	2.00586978

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.90186	-0.14749	0.75436
y	-0.13026	0.05188	-0.07838
z	-0.85988	0.15233	-0.70756
μ [Debye]			2.63643

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39195177	Eh
Dispersion correction	-0.00426444	Eh
Final Single Point Energy	-381.35973186	Eh
Nuclear Repulsion	212.05808148	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF20_orca
O	-1.615729	0.682072	0.949080
H	-1.137610	-0.003579	1.465179
H	-2.005520	0.186416	0.224733
H	0.007002	-1.672848	0.990692
O	0.063029	-1.733416	-0.744601
H	0.522638	-0.994662	-1.208308
O	1.247191	0.374541	-1.875762
H	0.888468	1.117579	-1.332110
H	0.124213	-2.502749	-1.310184
H	2.196719	0.405283	-1.748746
O	-0.137390	-1.386574	1.916728
H	0.720718	-1.107212	2.238885
O	0.258704	2.191986	-0.208078
H	-0.442391	1.690599	0.275308
H	-0.167154	2.981330	-0.544782

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	0.960360
O1	H2	0.982381
H4	O11	0.979972
O5	H6	0.985912
O5	H9	0.956818
O7	H8	0.988102
O7	H10	0.958479
O11	H12	0.958216
O13	H14	0.988223
O13	H15	0.958013

Total SCF energy

	Value	Units
Total Energy	-381.39196019	Eh
Nuclear Repulsion	212.06875056	Eh
Electronic Energy	-593.46071075	Eh
One Electron Energy	-947.95926196	Eh
Two Electron Energy	354.49855121	Eh
Potential Energy	-760.56027105	Eh
Kinetic Energy	379.16831087	Eh
Virial Ratio	2.00586454

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.89518	-0.14726	0.74792
y	-0.13073	0.05250	-0.07823
z	-0.85239	0.15070	-0.70169
μ [Debye]			2.61431

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39196019	Eh
Dispersion correction	-0.00426429	Eh
Final Single Point Energy	-381.3597383	Eh
Nuclear Repulsion	212.06875056	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF20_orca
O	-1.615226	0.684455	0.953036
H	-1.137915	-0.003790	1.466872
H	-2.011271	0.190817	0.230694
H	0.006577	-1.671948	0.988570
O	0.065371	-1.733251	-0.745221
H	0.524665	-0.994443	-1.209495
O	1.249606	0.374242	-1.877060
H	0.888392	1.116847	-1.334181
H	0.126532	-2.502889	-1.310340
H	2.198753	0.406205	-1.747723
O	-0.138975	-1.386810	1.914892
H	0.719263	-1.110702	2.240055
O	0.258049	2.191042	-0.210419
H	-0.441420	1.689676	0.276036
H	-0.169510	2.979316	-0.547672

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	0.960369
O1	H2	0.982616
H4	O11	0.980082
O5	H6	0.986072
O5	H9	0.956788
O7	H8	0.988259
O7	H10	0.958452
O11	H12	0.958404
O13	H14	0.988566
O13	H15	0.958083

Total SCF energy

	Value	Units
Total Energy	-381.39196359	Eh
Nuclear Repulsion	212.03783260	Eh
Electronic Energy	-593.42979620	Eh
One Electron Energy	-947.90001813	Eh
Two Electron Energy	354.47022193	Eh
Potential Energy	-760.55722342	Eh
Kinetic Energy	379.16525983	Eh
Virial Ratio	2.00587265

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.88765	-0.14600	0.74165
y	-0.13340	0.05252	-0.08088
z	-0.84704	0.15009	-0.69695
μ [Debye]			2.59503

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39196359	Eh
Dispersion correction	-0.00426177	Eh
Final Single Point Energy	-381.35974179	Eh
Nuclear Repulsion	212.0378326	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF20_orca
O	-1.615226	0.684455	0.953036
H	-1.137915	-0.003790	1.466872
H	-2.011271	0.190817	0.230694
H	0.006577	-1.671948	0.988570
O	0.065371	-1.733251	-0.745221
H	0.524665	-0.994443	-1.209495
O	1.249606	0.374242	-1.877060
H	0.888392	1.116847	-1.334181
H	0.126532	-2.502889	-1.310340
H	2.198753	0.406205	-1.747723
O	-0.138975	-1.386810	1.914892
H	0.719263	-1.110702	2.240055
O	0.258049	2.191042	-0.210419
H	-0.441420	1.689676	0.276036
H	-0.169510	2.979316	-0.547672

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	0.960369
O1	H2	0.982616
H4	O11	0.980082
O5	H6	0.986072
O5	H9	0.956788
O7	H8	0.988259
O7	H10	0.958452
O11	H12	0.958404
O13	H14	0.988566
O13	H15	0.958083

Total SCF energy

	Value	Units
Total Energy	-381.39197705	Eh
Nuclear Repulsion	212.03783260	Eh
Electronic Energy	-593.42980965	Eh
One Electron Energy	-947.90083490	Eh
Two Electron Energy	354.47102525	Eh
Potential Energy	-760.55809231	Eh
Kinetic Energy	379.16611526	Eh
Virial Ratio	2.00587041

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.88765	-0.14602	0.74163
y	-0.13340	0.05249	-0.08091
z	-0.84704	0.15003	-0.69701
μ [Debye]			2.59510

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39197705	Eh
Dispersion correction	-0.00426177	Eh
Final Single Point Energy	-381.35975525	Eh
Nuclear Repulsion	212.0378326	Eh

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