/7H2O/7H2O-solo/gas CONF153

Title:	/7H2O/7H2O-solo/gas CONF153_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496191
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF153_orca
O	0.517398	0.353671	-0.671836
H	1.046772	1.071978	-0.257778
H	-0.323610	0.314362	-0.180486
H	-2.488115	0.190442	1.007921
O	0.883021	-1.602447	1.420030
H	0.992449	-1.165691	0.560599
O	-2.795390	-0.908409	-1.909119
H	-2.015110	-0.607901	-2.432823
H	-0.073784	-1.613157	1.530426
H	-3.536058	-0.396378	-2.236571
O	-1.868944	-0.380732	0.552501
H	-2.304285	-0.643582	-0.293157
O	-0.584379	0.042246	-3.101052
H	-0.068784	-0.616515	-3.568841
H	-0.064976	0.256469	-2.293785
O	2.001754	0.383053	2.885520
H	1.575249	-0.394023	2.458093
H	2.864340	0.078179	3.172696
O	1.957565	2.095548	0.806466
H	2.053152	1.533091	1.609223
H	1.526397	2.898621	1.101934

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	0.983690
O1	H3	0.974815
H4	O11	0.957612
O5	H6	0.970233
O5	H9	0.963212
O7	H10	0.958118
O7	H8	0.986614
O11	H12	0.986787
O13	H15	0.983540
O13	H14	0.958452
O16	H18	0.958891
O16	H17	0.984097
O19	H21	0.958193
O19	H20	0.984842

Total SCF energy

	Value	Units
Total Energy	-533.96215731	Eh
Nuclear Repulsion	371.67629261	Eh
Electronic Energy	-905.63844993	Eh
One Electron Energy	-1476.61728650	Eh
Two Electron Energy	570.97883658	Eh
Potential Energy	-1064.74654519	Eh
Kinetic Energy	530.78438787	Eh
Virial Ratio	2.00598693

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.86433	0.14561	-0.71872
y	0.78245	-0.15984	0.62261
z	0.17682	-0.00777	0.16905
μ [Debye]			2.45489

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96215731	Eh
Dispersion correction	-0.00673065	Eh
Final Single Point Energy	-533.91229252	Eh
Nuclear Repulsion	371.67629261	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF153_orca
O	0.513973	0.356271	-0.671220
H	1.048090	1.070724	-0.255529
H	-0.322786	0.312399	-0.172781
H	-2.490304	0.192685	1.008269
O	0.884332	-1.604903	1.417221
H	0.988865	-1.160851	0.560475
O	-2.793736	-0.908140	-1.908650
H	-2.013345	-0.608077	-2.432401
H	-0.071804	-1.617857	1.532715
H	-3.534680	-0.397355	-2.237648
O	-1.871150	-0.379210	0.553349
H	-2.306216	-0.643272	-0.291888
O	-0.582080	0.042076	-3.100063
H	-0.065490	-0.617182	-3.566356
H	-0.063286	0.257134	-2.292202
O	1.999327	0.382131	2.882952
H	1.574955	-0.395015	2.453893
H	2.862875	0.078604	3.166391
O	1.957851	2.096017	0.805151
H	2.051213	1.533231	1.607401
H	1.528057	2.899415	1.100895

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	0.984136
O1	H3	0.974952
H4	O11	0.957793
O5	H6	0.970630
O5	H9	0.963173
O7	H10	0.958196
O7	H8	0.986592
O11	H12	0.986629
O13	H15	0.983888
O13	H14	0.958601
O16	H18	0.958218
O16	H17	0.983941
O19	H21	0.957933
O19	H20	0.984403

Total SCF energy

	Value	Units
Total Energy	-533.96217620	Eh
Nuclear Repulsion	371.73841915	Eh
Electronic Energy	-905.70059535	Eh
One Electron Energy	-1476.73582620	Eh
Two Electron Energy	571.03523085	Eh
Potential Energy	-1064.74802560	Eh
Kinetic Energy	530.78584940	Eh
Virial Ratio	2.00598420

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.85807	0.14532	-0.71275
y	0.77917	-0.15746	0.62172
z	0.18624	-0.00786	0.17839
μ [Debye]			2.44643

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.9621762	Eh
Dispersion correction	-0.00673299	Eh
Final Single Point Energy	-533.91230239	Eh
Nuclear Repulsion	371.73841915	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF153_orca
O	0.511964	0.355971	-0.665976
H	1.043527	1.073602	-0.251803
H	-0.328325	0.314882	-0.173063
H	-2.491711	0.195328	1.009462
O	0.885726	-1.605823	1.414027
H	0.984770	-1.161214	0.556574
O	-2.791320	-0.908199	-1.907972
H	-2.010498	-0.607728	-2.430861
H	-0.069825	-1.625031	1.533223
H	-3.532454	-0.398704	-2.238662
O	-1.872927	-0.378058	0.555685
H	-2.306756	-0.641358	-0.290381
O	-0.577902	0.041955	-3.097122
H	-0.060146	-0.617879	-3.561519
H	-0.061380	0.256491	-2.287176
O	1.997181	0.381500	2.879488
H	1.573340	-0.395844	2.450541
H	2.861773	0.078427	3.158990
O	1.958718	2.096036	0.802941
H	2.050318	1.534047	1.605547
H	1.530583	2.900417	1.098047

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	0.984425
O1	H3	0.975058
H4	O11	0.957903
O5	H6	0.970934
O5	H9	0.963148
O7	H8	0.986600
O7	H10	0.958238
O11	H12	0.986591
O13	H14	0.958706
O13	H15	0.984293
O16	H18	0.957859
O16	H17	0.983819
O19	H21	0.957818
O19	H20	0.984072

Total SCF energy

	Value	Units
Total Energy	-533.96222931	Eh
Nuclear Repulsion	371.88473659	Eh
Electronic Energy	-905.84696590	Eh
One Electron Energy	-1477.03096681	Eh
Two Electron Energy	571.18400091	Eh
Potential Energy	-1064.74954460	Eh
Kinetic Energy	530.78731529	Eh
Virial Ratio	2.00598152

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.86538	0.14733	-0.71805
y	0.78131	-0.15656	0.62475
z	0.18044	-0.00608	0.17436
μ [Debye]			2.45952

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96222931	Eh
Dispersion correction	-0.00673696	Eh
Final Single Point Energy	-533.91231277	Eh
Nuclear Repulsion	371.88473659	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF153_orca
O	0.507616	0.355861	-0.659738
H	1.040306	1.074522	-0.248459
H	-0.334141	0.318576	-0.168692
H	-2.495512	0.198466	1.010693
O	0.887344	-1.608242	1.408335
H	0.980876	-1.158619	0.552738
O	-2.788419	-0.908371	-1.907155
H	-2.006200	-0.609216	-2.428733
H	-0.067374	-1.632697	1.531937
H	-3.528724	-0.399905	-2.241031
O	-1.875952	-0.374888	0.558322
H	-2.308243	-0.638999	-0.288328
O	-0.572738	0.041093	-3.092937
H	-0.052549	-0.619172	-3.553863
H	-0.060302	0.256792	-2.280685
O	1.995367	0.380337	2.874627
H	1.570902	-0.396924	2.445328
H	2.861547	0.076975	3.151065
O	1.958348	2.096779	0.799420
H	2.050038	1.534034	1.602028
H	1.532461	2.902415	1.095138

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	0.984572
O1	H3	0.975229
H4	O11	0.957721
O5	H6	0.971059
O5	H9	0.962996
O7	H8	0.986612
O7	H10	0.958156
O11	H12	0.986634
O13	H14	0.958644
O13	H15	0.984312
O16	H18	0.958496
O16	H17	0.984176
O19	H21	0.958060
O19	H20	0.984514

Total SCF energy

	Value	Units
Total Energy	-533.96230238	Eh
Nuclear Repulsion	372.07048231	Eh
Electronic Energy	-906.03278469	Eh
One Electron Energy	-1477.40491358	Eh
Two Electron Energy	571.37212889	Eh
Potential Energy	-1064.74884582	Eh
Kinetic Energy	530.78654344	Eh
Virial Ratio	2.00598312

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.86570	0.14833	-0.71737
y	0.78334	-0.15506	0.62829
z	0.18095	-0.00506	0.17588
μ [Debye]			2.46475

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96230238	Eh
Dispersion correction	-0.00674267	Eh
Final Single Point Energy	-533.91231986	Eh
Nuclear Repulsion	372.07048231	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF153_orca
O	0.502240	0.357652	-0.651411
H	1.033898	1.078619	-0.242649
H	-0.339759	0.319393	-0.160317
H	-2.502827	0.202649	1.012315
O	0.888780	-1.609998	1.399972
H	0.973184	-1.153997	0.546450
O	-2.784255	-0.909137	-1.906683
H	-2.000759	-0.610270	-2.426510
H	-0.064731	-1.642699	1.530169
H	-3.524015	-0.402403	-2.244264
O	-1.881558	-0.369801	0.561288
H	-2.311682	-0.634847	-0.286145
O	-0.565259	0.039126	-3.087119
H	-0.043098	-0.621897	-3.544557
H	-0.057244	0.254514	-2.272018
O	1.994899	0.377704	2.866864
H	1.571816	-0.400119	2.436608
H	2.862077	0.075304	3.142059
O	1.959253	2.098179	0.796123
H	2.047981	1.535185	1.599349
H	1.535701	2.905652	1.090519

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	0.984652
O1	H3	0.975500
H4	O11	0.957653
O5	H6	0.971371
O5	H9	0.962914
O7	H8	0.986614
O7	H10	0.958115
O11	H12	0.986610
O13	H14	0.958568
O13	H15	0.984307
O16	H18	0.958737
O16	H17	0.984443
O19	H21	0.958164
O19	H20	0.984889

Total SCF energy

	Value	Units
Total Energy	-533.96239537	Eh
Nuclear Repulsion	372.31276357	Eh
Electronic Energy	-906.27515894	Eh
One Electron Energy	-1477.89082814	Eh
Two Electron Energy	571.61566920	Eh
Potential Energy	-1064.74867743	Eh
Kinetic Energy	530.78628206	Eh
Virial Ratio	2.00598379

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.87203	0.15098	-0.72105
y	0.78045	-0.15222	0.62823
z	0.18557	-0.00429	0.18127
μ [Debye]			2.47410

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96239537	Eh
Dispersion correction	-0.00674924	Eh
Final Single Point Energy	-533.91232378	Eh
Nuclear Repulsion	372.31276357	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF153_orca
O	0.502240	0.357652	-0.651411
H	1.033898	1.078619	-0.242649
H	-0.339759	0.319393	-0.160317
H	-2.502827	0.202649	1.012315
O	0.888780	-1.609998	1.399972
H	0.973184	-1.153997	0.546450
O	-2.784255	-0.909137	-1.906683
H	-2.000759	-0.610270	-2.426510
H	-0.064731	-1.642699	1.530169
H	-3.524015	-0.402403	-2.244264
O	-1.881558	-0.369801	0.561288
H	-2.311682	-0.634847	-0.286145
O	-0.565259	0.039126	-3.087119
H	-0.043098	-0.621897	-3.544557
H	-0.057244	0.254514	-2.272018
O	1.994899	0.377704	2.866864
H	1.571816	-0.400119	2.436608
H	2.862077	0.075304	3.142059
O	1.959253	2.098179	0.796123
H	2.047981	1.535185	1.599349
H	1.535701	2.905652	1.090519

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	0.984652
O1	H3	0.975500
H4	O11	0.957653
O5	H6	0.971371
O5	H9	0.962914
O7	H8	0.986614
O7	H10	0.958115
O11	H12	0.986610
O13	H14	0.958568
O13	H15	0.984307
O16	H18	0.958737
O16	H17	0.984443
O19	H21	0.958164
O19	H20	0.984889

Total SCF energy

	Value	Units
Total Energy	-533.96240756	Eh
Nuclear Repulsion	372.31276357	Eh
Electronic Energy	-906.27517113	Eh
One Electron Energy	-1477.89149977	Eh
Two Electron Energy	571.61632863	Eh
Potential Energy	-1064.74946710	Eh
Kinetic Energy	530.78705954	Eh
Virial Ratio	2.00598234

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.87203	0.15093	-0.72110
y	0.78045	-0.15223	0.62822
z	0.18557	-0.00432	0.18124
μ [Debye]			2.47417

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96240756	Eh
Dispersion correction	-0.00674924	Eh
Final Single Point Energy	-533.91233597	Eh
Nuclear Repulsion	372.31276357	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