/7H2O/7H2O-solo/gas CONF122

Title:	/7H2O/7H2O-solo/gas CONF122_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496183
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 CONF122_orca
O	1.402428	0.891791	1.479798
H	0.885383	0.080614	1.388962
H	0.878171	1.529832	0.977946
H	2.818904	0.409030	0.563845
O	-3.145678	1.292730	0.341694
H	-3.134115	0.305234	0.325926
O	-2.836768	-1.369401	0.303489
H	-1.866246	-1.398302	0.150371
H	-3.388764	1.533790	1.237162
H	-3.234092	-1.810892	-0.448010
O	3.487867	0.034714	-0.051831
H	3.836511	0.777812	-0.545177
O	-0.236295	-0.966927	-0.182223
H	0.516152	-1.374619	-0.666911
H	-0.309713	-0.057507	-0.512571
O	2.032101	-1.780521	-1.401093
H	2.372992	-2.642261	-1.155499
H	2.637098	-1.128988	-0.977996
O	-0.652257	1.852358	-0.399273
H	-0.694707	2.380798	-1.197537
H	-1.586696	1.744636	-0.092795

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	0.966227
O1	H3	0.966332
H4	O11	0.983199
O5	H9	0.958678
O5	H6	0.987690
O7	H8	0.982951
O7	H10	0.957879
O11	H12	0.957673
O13	H14	0.983520
O13	H15	0.970343
O16	H18	0.984646
O16	H17	0.958707
O19	H21	0.989297
O19	H20	0.958267

Total SCF energy

	Value	Units
Total Energy	-533.96244303	Eh
Nuclear Repulsion	372.53460281	Eh
Electronic Energy	-906.49704583	Eh
One Electron Energy	-1478.29447657	Eh
Two Electron Energy	571.79743073	Eh
Potential Energy	-1064.74303952	Eh
Kinetic Energy	530.78059650	Eh
Virial Ratio	2.00599465

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.30957	0.03719	-0.27238
y	0.36598	-0.02831	0.33767
z	-0.94340	0.17255	-0.77085
μ [Debye]			2.24834

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96244303	Eh
Dispersion correction	-0.00676289	Eh
Final Single Point Energy	-533.91258147	Eh
Nuclear Repulsion	372.53460281	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF122_orca
O	1.403122	0.893211	1.475901
H	0.883606	0.083985	1.382222
H	0.877418	1.532437	0.976599
H	2.817323	0.409986	0.563671
O	-3.145427	1.293888	0.341911
H	-3.135812	0.306752	0.325273
O	-2.835882	-1.369311	0.301195
H	-1.863341	-1.398324	0.156186
H	-3.387447	1.533192	1.237914
H	-3.225739	-1.813587	-0.453328
O	3.485074	0.033998	-0.052176
H	3.840092	0.777069	-0.541809
O	-0.234428	-0.967822	-0.180293
H	0.515298	-1.375241	-0.669745
H	-0.312454	-0.060148	-0.513805
O	2.029692	-1.781464	-1.401185
H	2.368149	-2.642285	-1.150874
H	2.635221	-1.129595	-0.979528
O	-0.652291	1.849903	-0.398210
H	-0.694085	2.382959	-1.193207
H	-1.585812	1.744318	-0.088430

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	0.966188
O1	H3	0.966580
H4	O11	0.983120
O5	H9	0.958468
O5	H6	0.987323
O7	H8	0.983720
O7	H10	0.958475
O11	H12	0.958088
O13	H14	0.983688
O13	H15	0.970150
O16	H18	0.984578
O16	H17	0.958239
O19	H21	0.989229
O19	H20	0.958079

Total SCF energy

	Value	Units
Total Energy	-533.96254655	Eh
Nuclear Repulsion	372.68061417	Eh
Electronic Energy	-906.64316071	Eh
One Electron Energy	-1478.58869825	Eh
Two Electron Energy	571.94553754	Eh
Potential Energy	-1064.74375792	Eh
Kinetic Energy	530.78121138	Eh
Virial Ratio	2.00599368

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.30573	0.03509	-0.27064
y	0.37183	-0.02819	0.34364
z	-0.93486	0.16989	-0.76497
μ [Debye]			2.23983

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96254655	Eh
Dispersion correction	-0.00676743	Eh
Final Single Point Energy	-533.91258753	Eh
Nuclear Repulsion	372.68061417	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF122_orca
O	1.402960	0.896445	1.472851
H	0.884461	0.087116	1.371795
H	0.878349	1.534865	0.970893
H	2.812774	0.411346	0.561197
O	-3.145782	1.294823	0.344334
H	-3.137116	0.308061	0.322877
O	-2.833809	-1.371050	0.299224
H	-1.860810	-1.397780	0.155250
H	-3.386602	1.529173	1.241944
H	-3.219168	-1.815918	-0.457596
O	3.482206	0.032500	-0.051540
H	3.845084	0.774357	-0.537550
O	-0.234274	-0.967957	-0.178686
H	0.518047	-1.376141	-0.664274
H	-0.311198	-0.061131	-0.514508
O	2.025815	-1.782575	-1.401615
H	2.362005	-2.642292	-1.144918
H	2.630982	-1.129437	-0.981281
O	-0.653317	1.850160	-0.393959
H	-0.690214	2.385653	-1.187405
H	-1.588125	1.743706	-0.088743

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	0.966471
O1	H3	0.966829
H4	O11	0.983418
O5	H9	0.958446
O5	H6	0.987033
O7	H8	0.983956
O7	H10	0.958742
O11	H12	0.958247
O13	H14	0.984072
O13	H15	0.970066
O16	H18	0.984630
O16	H17	0.958139
O19	H21	0.989118
O19	H20	0.957951

Total SCF energy

	Value	Units
Total Energy	-533.96265687	Eh
Nuclear Repulsion	372.80876301	Eh
Electronic Energy	-906.77141988	Eh
One Electron Energy	-1478.83484269	Eh
Two Electron Energy	572.06342281	Eh
Potential Energy	-1064.74495598	Eh
Kinetic Energy	530.78229911	Eh
Virial Ratio	2.00599183

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.29060	0.03156	-0.25904
y	0.37197	-0.02722	0.34475
z	-0.94351	0.16971	-0.77380
μ [Debye]			2.25163

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96265687	Eh
Dispersion correction	-0.0067739	Eh
Final Single Point Energy	-533.91259024	Eh
Nuclear Repulsion	372.80876301	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF122_orca
O	1.403175	0.897087	1.468935
H	0.882782	0.088089	1.373212
H	0.876177	1.535833	0.969847
H	2.812865	0.411177	0.560208
O	-3.145879	1.294080	0.344853
H	-3.136022	0.307359	0.323121
O	-2.832292	-1.372548	0.297954
H	-1.859765	-1.397595	0.152734
H	-3.386322	1.528008	1.242884
H	-3.217436	-1.816063	-0.459267
O	3.482182	0.031448	-0.052550
H	3.846998	0.772681	-0.537325
O	-0.232667	-0.966820	-0.176600
H	0.517783	-1.374881	-0.665529
H	-0.311957	-0.060361	-0.513186
O	2.024424	-1.783860	-1.399813
H	2.360741	-2.643632	-1.142283
H	2.630763	-1.130358	-0.981623
O	-0.653453	1.851651	-0.393891
H	-0.692001	2.388444	-1.186412
H	-1.587827	1.744184	-0.086973

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	0.966669
O1	H3	0.966857
H4	O11	0.983693
O5	H9	0.958642
O5	H6	0.987010
O7	H8	0.983628
O7	H10	0.958345
O11	H12	0.957875
O13	H14	0.984246
O13	H15	0.970178
O16	H18	0.984680
O16	H17	0.958456
O19	H21	0.989345
O19	H20	0.957978

Total SCF energy

	Value	Units
Total Energy	-533.96270417	Eh
Nuclear Repulsion	372.86817724	Eh
Electronic Energy	-906.83088141	Eh
One Electron Energy	-1478.95806709	Eh
Two Electron Energy	572.12718568	Eh
Potential Energy	-1064.74411632	Eh
Kinetic Energy	530.78141215	Eh
Virial Ratio	2.00599360

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.29482	0.03245	-0.26237
y	0.37523	-0.02729	0.34794
z	-0.93921	0.16852	-0.77069
μ [Debye]			2.25042

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96270417	Eh
Dispersion correction	-0.00677527	Eh
Final Single Point Energy	-533.91259322	Eh
Nuclear Repulsion	372.86817724	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF122_orca
O	1.403175	0.897087	1.468935
H	0.882782	0.088089	1.373212
H	0.876177	1.535833	0.969847
H	2.812865	0.411177	0.560208
O	-3.145879	1.294080	0.344853
H	-3.136022	0.307359	0.323121
O	-2.832292	-1.372548	0.297954
H	-1.859765	-1.397595	0.152734
H	-3.386322	1.528008	1.242884
H	-3.217436	-1.816063	-0.459267
O	3.482182	0.031448	-0.052550
H	3.846998	0.772681	-0.537325
O	-0.232667	-0.966820	-0.176600
H	0.517783	-1.374881	-0.665529
H	-0.311957	-0.060361	-0.513186
O	2.024424	-1.783860	-1.399813
H	2.360741	-2.643632	-1.142283
H	2.630763	-1.130358	-0.981623
O	-0.653453	1.851651	-0.393891
H	-0.692001	2.388444	-1.186412
H	-1.587827	1.744184	-0.086973

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	0.966669
O1	H3	0.966857
H4	O11	0.983693
O5	H9	0.958642
O5	H6	0.987010
O7	H8	0.983628
O7	H10	0.958345
O11	H12	0.957875
O13	H14	0.984246
O13	H15	0.970178
O16	H18	0.984680
O16	H17	0.958456
O19	H21	0.989345
O19	H20	0.957978

Total SCF energy

	Value	Units
Total Energy	-533.96270487	Eh
Nuclear Repulsion	372.86817724	Eh
Electronic Energy	-906.83088211	Eh
One Electron Energy	-1478.95807250	Eh
Two Electron Energy	572.12719039	Eh
Potential Energy	-1064.74416119	Eh
Kinetic Energy	530.78145631	Eh
Virial Ratio	2.00599352

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.29482	0.03246	-0.26236
y	0.37523	-0.02734	0.34790
z	-0.93921	0.16851	-0.77070
μ [Debye]			2.25038

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96270487	Eh
Dispersion correction	-0.00677527	Eh
Final Single Point Energy	-533.91259392	Eh
Nuclear Repulsion	372.86817724	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