/7H2O/7H2O-solo/gas CONF51

Title:	/7H2O/7H2O-solo/gas CONF51_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496283
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF51_orca
O	-1.645668	1.223224	0.643750
H	-0.840704	1.125419	1.171504
H	-1.834250	0.323395	0.344452
H	1.155836	-0.127328	-1.494440
O	-0.842334	2.189304	-1.800507
H	-0.187718	2.875723	-1.660868
O	-1.269408	-1.519274	-0.424669
H	-0.626485	-1.076279	-1.075576
H	-1.203996	1.984258	-0.913266
H	-1.820234	-2.107010	-0.944172
O	0.330336	-0.292035	-1.993146
H	-0.065583	0.596744	-2.109222
O	2.442757	0.224595	-0.287266
H	2.954058	-0.570960	-0.142913
H	1.950078	0.368420	0.542637
O	-0.024318	-2.132934	1.832887
H	-0.489630	-2.049686	0.963616
H	-0.694206	-2.405426	2.459970
O	0.840290	0.350343	1.963191
H	1.170598	0.603908	2.826266
H	0.548947	-0.597509	2.026787

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	0.966868
O1	H2	0.967500
H4	O11	0.978410
O5	H6	0.958745
O5	H9	0.979816
O7	H8	1.016501
O7	H10	0.958502
O11	H12	0.979874
O13	H15	0.975785
O13	H14	0.956647
O16	H17	0.989483
O16	H18	0.957202
O19	H20	0.958278
O19	H21	0.993654

Total SCF energy

	Value	Units
Total Energy	-533.96672790	Eh
Nuclear Repulsion	392.77568602	Eh
Electronic Energy	-926.74241392	Eh
One Electron Energy	-1518.72156806	Eh
Two Electron Energy	591.97915414	Eh
Potential Energy	-1064.74879516	Eh
Kinetic Energy	530.78206726	Eh
Virial Ratio	2.00599994

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.29416	0.01332	0.30748
y	-0.95120	0.08189	-0.86931
z	1.76984	-0.12985	1.64000
μ [Debye]			4.78226

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.9667279	Eh
Dispersion correction	-0.00740852	Eh
Final Single Point Energy	-533.91613915	Eh
Nuclear Repulsion	392.77568602	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF51_orca
O	-1.644975	1.222525	0.645826
H	-0.837761	1.125107	1.170438
H	-1.830949	0.323713	0.341909
H	1.154069	-0.127764	-1.494489
O	-0.842094	2.188900	-1.801119
H	-0.188811	2.875613	-1.659541
O	-1.269851	-1.519740	-0.426123
H	-0.630119	-1.075169	-1.078092
H	-1.202361	1.979705	-0.914010
H	-1.823044	-2.105960	-0.945064
O	0.330567	-0.292092	-1.996154
H	-0.069038	0.595825	-2.108278
O	2.441631	0.225301	-0.287203
H	2.965256	-0.565128	-0.146822
H	1.947359	0.357178	0.543395
O	-0.021384	-2.135225	1.831149
H	-0.487846	-2.045342	0.963789
H	-0.693786	-2.400368	2.460830
O	0.839460	0.350929	1.967387
H	1.168341	0.603684	2.831426
H	0.543707	-0.594801	2.029758

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	0.966858
O1	H2	0.967627
H4	O11	0.978175
O5	H6	0.958331
O5	H9	0.980060
O7	H8	1.015856
O7	H10	0.958632
O11	H12	0.980129
O13	H15	0.975494
O13	H14	0.958472
O16	H17	0.988928
O16	H18	0.958605
O19	H20	0.958442
O19	H21	0.992857

Total SCF energy

	Value	Units
Total Energy	-533.96675235	Eh
Nuclear Repulsion	392.66676284	Eh
Electronic Energy	-926.63351519	Eh
One Electron Energy	-1518.49018396	Eh
Two Electron Energy	591.85666877	Eh
Potential Energy	-1064.74353694	Eh
Kinetic Energy	530.77678460	Eh
Virial Ratio	2.00601000

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.28992	0.01617	0.30609
y	-0.94465	0.08127	-0.86338
z	1.77103	-0.12945	1.64158
μ [Debye]			4.77824

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96675235	Eh
Dispersion correction	-0.0074083	Eh
Final Single Point Energy	-533.91616982	Eh
Nuclear Repulsion	392.66676284	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF51_orca
O	-1.641464	1.220300	0.645523
H	-0.835474	1.124101	1.172507
H	-1.828442	0.320744	0.344517
H	1.153382	-0.131268	-1.499951
O	-0.843262	2.185863	-1.800886
H	-0.190773	2.873314	-1.661118
O	-1.273556	-1.516333	-0.427327
H	-0.629590	-1.077486	-1.077342
H	-1.202567	1.978851	-0.912882
H	-1.827128	-2.102169	-0.946504
O	0.329098	-0.291536	-2.001107
H	-0.068321	0.597774	-2.111810
O	2.436880	0.225584	-0.287445
H	2.981570	-0.553402	-0.150655
H	1.946643	0.346711	0.546912
O	-0.022611	-2.137214	1.830250
H	-0.487032	-2.044898	0.962801
H	-0.699789	-2.390913	2.461277
O	0.834396	0.351432	1.973395
H	1.164049	0.605049	2.837036
H	0.552376	-0.597608	2.031825

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	0.966833
O1	H2	0.967774
H4	O11	0.977899
O5	H6	0.958053
O5	H9	0.980054
O7	H8	1.014790
O7	H10	0.958744
O11	H12	0.980341
O13	H15	0.975272
O13	H14	0.960322
O16	H17	0.988270
O16	H18	0.959754
O19	H20	0.958576
O19	H21	0.991779

Total SCF energy

	Value	Units
Total Energy	-533.96681241	Eh
Nuclear Repulsion	392.65267262	Eh
Electronic Energy	-926.61948503	Eh
One Electron Energy	-1518.47936809	Eh
Two Electron Energy	591.85988306	Eh
Potential Energy	-1064.74194404	Eh
Kinetic Energy	530.77513164	Eh
Virial Ratio	2.00601324

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.32457	0.01023	0.33480
y	-0.93840	0.08038	-0.85802
z	1.77443	-0.12857	1.64586
μ [Debye]			4.79393

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96681241	Eh
Dispersion correction	-0.00740536	Eh
Final Single Point Energy	-533.91617422	Eh
Nuclear Repulsion	392.65267262	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF51_orca
O	-1.639719	1.219600	0.645909
H	-0.834265	1.122760	1.173604
H	-1.827325	0.320182	0.344752
H	1.153550	-0.131706	-1.501540
O	-0.844058	2.184827	-1.800785
H	-0.191337	2.872368	-1.661722
O	-1.273319	-1.516324	-0.427655
H	-0.632543	-1.076651	-1.079873
H	-1.202470	1.978016	-0.912368
H	-1.829446	-2.100936	-0.945433
O	0.329285	-0.291468	-2.002682
H	-0.067728	0.598060	-2.113170
O	2.437603	0.225414	-0.288209
H	2.984236	-0.550841	-0.148910
H	1.947707	0.349506	0.545715
O	-0.023269	-2.137723	1.830864
H	-0.486231	-2.047188	0.962521
H	-0.701494	-2.390117	2.460617
O	0.837096	0.350257	1.974147
H	1.164120	0.605217	2.838332
H	0.547995	-0.596357	2.034904

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	0.966873
O1	H2	0.967779
H4	O11	0.977793
O5	H6	0.958173
O5	H9	0.980059
O7	H8	1.014542
O7	H10	0.958719
O11	H12	0.980350
O13	H15	0.975103
O13	H14	0.959575
O16	H17	0.988205
O16	H18	0.959313
O19	H20	0.958522
O19	H21	0.991639

Total SCF energy

	Value	Units
Total Energy	-533.96680644	Eh
Nuclear Repulsion	392.60911798	Eh
Electronic Energy	-926.57592442	Eh
One Electron Energy	-1518.39358502	Eh
Two Electron Energy	591.81766060	Eh
Potential Energy	-1064.74358004	Eh
Kinetic Energy	530.77677360	Eh
Virial Ratio	2.00601012

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.31425	0.01221	0.32645
y	-0.92962	0.07763	-0.85199
z	1.77647	-0.12824	1.64823
μ [Debye]			4.78851

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96680644	Eh
Dispersion correction	-0.00740259	Eh
Final Single Point Energy	-533.91618783	Eh
Nuclear Repulsion	392.60911798	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF51_orca
O	-1.638505	1.218586	0.648049
H	-0.831341	1.121763	1.173049
H	-1.824069	0.319892	0.343199
H	1.153224	-0.131629	-1.503427
O	-0.845346	2.184167	-1.800784
H	-0.192111	2.871506	-1.661841
O	-1.273507	-1.516226	-0.428454
H	-0.633819	-1.076606	-1.081544
H	-1.201142	1.974795	-0.911763
H	-1.831902	-2.098949	-0.945783
O	0.329701	-0.292223	-2.005292
H	-0.069400	0.596641	-2.113625
O	2.439374	0.227536	-0.288771
H	2.986160	-0.546294	-0.146809
H	1.948055	0.354766	0.543674
O	-0.026481	-2.138393	1.833243
H	-0.487177	-2.048979	0.963577
H	-0.706482	-2.389177	2.460516
O	0.839435	0.349163	1.975679
H	1.164677	0.603903	2.840474
H	0.549054	-0.597344	2.035660

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	0.966964
O1	H2	0.967736
H4	O11	0.977675
O5	H6	0.958361
O5	H9	0.980197
O7	H8	1.014393
O7	H10	0.958645
O11	H12	0.980355
O13	H15	0.974960
O13	H14	0.958092
O16	H17	0.988208
O16	H18	0.958523
O19	H20	0.958408
O19	H21	0.991864

Total SCF energy

	Value	Units
Total Energy	-533.96677355	Eh
Nuclear Repulsion	392.48690857	Eh
Electronic Energy	-926.45368212	Eh
One Electron Energy	-1518.13940170	Eh
Two Electron Energy	591.68571957	Eh
Potential Energy	-1064.74664938	Eh
Kinetic Energy	530.77987583	Eh
Virial Ratio	2.00600418

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.31162	0.01288	0.32450
y	-0.92470	0.07425	-0.85045
z	1.77127	-0.12628	1.64499
μ [Debye]			4.77869

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96677355	Eh
Dispersion correction	-0.00739999	Eh
Final Single Point Energy	-533.91619475	Eh
Nuclear Repulsion	392.48690857	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF51_orca
O	-1.634568	1.216577	0.648568
H	-0.828650	1.119586	1.175416
H	-1.820805	0.317492	0.345125
H	1.153348	-0.133419	-1.507776
O	-0.846043	2.181882	-1.800423
H	-0.193542	2.870196	-1.662695
O	-1.274695	-1.515256	-0.429854
H	-0.633761	-1.078176	-1.082816
H	-1.200988	1.973100	-0.910886
H	-1.836004	-2.095207	-0.947163
O	0.329707	-0.293499	-2.009153
H	-0.069543	0.595437	-2.116213
O	2.438962	0.231507	-0.290008
H	2.994554	-0.536167	-0.148584
H	1.950066	0.356391	0.543956
O	-0.030473	-2.139780	1.835472
H	-0.489408	-2.049424	0.965291
H	-0.713277	-2.386119	2.461442
O	0.842402	0.347240	1.977724
H	1.164367	0.602104	2.843695
H	0.546763	-0.597563	2.037919

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	0.967014
O1	H2	0.967719
H4	O11	0.977440
O5	H6	0.958385
O5	H9	0.980231
O7	H8	1.013999
O7	H10	0.958655
O11	H12	0.980342
O13	H15	0.974737
O13	H14	0.958127
O16	H17	0.987927
O16	H18	0.958511
O19	H20	0.958396
O19	H21	0.991806

Total SCF energy

	Value	Units
Total Energy	-533.96676693	Eh
Nuclear Repulsion	392.40127065	Eh
Electronic Energy	-926.36803757	Eh
One Electron Energy	-1517.97267799	Eh
Two Electron Energy	591.60464042	Eh
Potential Energy	-1064.74580611	Eh
Kinetic Energy	530.77903918	Eh
Virial Ratio	2.00600575

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.31008	0.01303	0.32311
y	-0.91486	0.07132	-0.84353
z	1.77464	-0.12607	1.64857
μ [Debye]			4.77814

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96676693	Eh
Dispersion correction	-0.00739559	Eh
Final Single Point Energy	-533.91619935	Eh
Nuclear Repulsion	392.40127065	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF51_orca
O	-1.634568	1.216577	0.648568
H	-0.828650	1.119586	1.175416
H	-1.820805	0.317492	0.345125
H	1.153348	-0.133419	-1.507776
O	-0.846043	2.181882	-1.800423
H	-0.193542	2.870196	-1.662695
O	-1.274695	-1.515256	-0.429854
H	-0.633761	-1.078176	-1.082816
H	-1.200988	1.973100	-0.910886
H	-1.836004	-2.095207	-0.947163
O	0.329707	-0.293499	-2.009153
H	-0.069543	0.595437	-2.116213
O	2.438962	0.231507	-0.290008
H	2.994554	-0.536167	-0.148584
H	1.950066	0.356391	0.543956
O	-0.030473	-2.139780	1.835472
H	-0.489408	-2.049424	0.965291
H	-0.713277	-2.386119	2.461442
O	0.842402	0.347240	1.977724
H	1.164367	0.602104	2.843695
H	0.546763	-0.597563	2.037919

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	0.967014
O1	H2	0.967719
H4	O11	0.977440
O5	H6	0.958385
O5	H9	0.980231
O7	H8	1.013999
O7	H10	0.958655
O11	H12	0.980342
O13	H15	0.974737
O13	H14	0.958127
O16	H17	0.987927
O16	H18	0.958511
O19	H20	0.958396
O19	H21	0.991806

Total SCF energy

	Value	Units
Total Energy	-533.96677114	Eh
Nuclear Repulsion	392.40127065	Eh
Electronic Energy	-926.36804178	Eh
One Electron Energy	-1517.97281609	Eh
Two Electron Energy	591.60477431	Eh
Potential Energy	-1064.74605154	Eh
Kinetic Energy	530.77928041	Eh
Virial Ratio	2.00600530

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.31008	0.01307	0.32315
y	-0.91486	0.07124	-0.84362
z	1.77464	-0.12613	1.64851
μ [Debye]			4.77812

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96677114	Eh
Dispersion correction	-0.00739559	Eh
Final Single Point Energy	-533.91620356	Eh
Nuclear Repulsion	392.40127065	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