/7H2O/7H2O-solo/gas CONF8

Title:	/7H2O/7H2O-solo/gas CONF8_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496347
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 CONF8_orca
O	-2.083090	1.089511	0.637246
H	-1.531153	1.281389	-0.181463
H	-2.837509	1.679910	0.620985
H	2.411123	-0.373644	-0.442059
O	0.082373	0.418016	2.270532
H	-0.091927	-0.523482	2.166386
O	-0.177025	-1.263870	-1.761100
H	0.764715	-1.386456	-1.540173
H	-0.724130	0.834507	1.920187
H	-0.663598	-1.589370	-0.989317
O	2.508035	-1.187279	-0.969884
H	3.038833	-0.937349	-1.728066
O	1.877162	1.135325	0.419636
H	1.263042	0.866139	1.147046
H	2.511389	1.736220	0.813815
O	-1.664439	-1.624280	0.698840
H	-2.400085	-2.233524	0.776484
H	-2.047354	-0.728353	0.656293
O	-0.506947	1.375361	-1.390692
H	0.344889	1.583835	-0.985722
H	-0.410904	0.430622	-1.673102

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	0.958115
O1	H2	1.005851
H4	O11	0.974676
O5	H6	0.963143
O5	H9	0.972961
O7	H8	0.975044
O7	H10	0.968686
O11	H12	0.958672
O13	H15	0.958486
O13	H14	0.989308
O16	H18	0.975253
O16	H17	0.958322
O19	H21	0.990713
O19	H20	0.965964

Total SCF energy

	Value	Units
Total Energy	-533.96814126	Eh
Nuclear Repulsion	394.16510237	Eh
Electronic Energy	-928.13324363	Eh
One Electron Energy	-1521.53308573	Eh
Two Electron Energy	593.39984211	Eh
Potential Energy	-1064.72822728	Eh
Kinetic Energy	530.76008603	Eh
Virial Ratio	2.00604427

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.37024	0.05442	-0.31582
y	0.62833	-0.02989	0.59844
z	0.62605	0.08391	0.70996
μ [Debye]			2.49292

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96814126	Eh
Dispersion correction	-0.0075096	Eh
Final Single Point Energy	-533.91658494	Eh
Nuclear Repulsion	394.16510237	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF8_orca
O	-2.083929	1.089671	0.635442
H	-1.531105	1.280047	-0.183494
H	-2.838162	1.680356	0.618650
H	2.406853	-0.371399	-0.442660
O	0.084904	0.422924	2.267878
H	-0.090631	-0.519068	2.169486
O	-0.177255	-1.262553	-1.761031
H	0.763959	-1.386411	-1.538115
H	-0.723750	0.837365	1.920088
H	-0.665911	-1.588791	-0.990407
O	2.504835	-1.184381	-0.971727
H	3.039967	-0.935554	-1.726678
O	1.873890	1.137618	0.417711
H	1.264753	0.855987	1.144714
H	2.512037	1.730152	0.818251
O	-1.662781	-1.624444	0.698967
H	-2.395153	-2.236393	0.777502
H	-2.049083	-0.730366	0.654620
O	-0.504474	1.376387	-1.388954
H	0.347968	1.580877	-0.983087
H	-0.413534	0.431206	-1.671283

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	0.958154
O1	H2	1.006237
H4	O11	0.974911
O5	H6	0.963246
O5	H9	0.972955
O7	H8	0.975149
O7	H10	0.969060
O11	H12	0.958244
O13	H15	0.958520
O13	H14	0.989392
O16	H18	0.974972
O16	H17	0.957611
O19	H21	0.990630
O19	H20	0.966024

Total SCF energy

	Value	Units
Total Energy	-533.96821838	Eh
Nuclear Repulsion	394.34357231	Eh
Electronic Energy	-928.31179069	Eh
One Electron Energy	-1521.89390735	Eh
Two Electron Energy	593.58211666	Eh
Potential Energy	-1064.73096447	Eh
Kinetic Energy	530.76274609	Eh
Virial Ratio	2.00603937

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.36805	0.05645	-0.31160
y	0.59727	-0.02410	0.57317
z	0.64176	0.08408	0.72584
μ [Debye]			2.48065

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96821838	Eh
Dispersion correction	-0.00751598	Eh
Final Single Point Energy	-533.91658804	Eh
Nuclear Repulsion	394.34357231	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF8_orca
O	-2.085701	1.088331	0.633556
H	-1.528542	1.281737	-0.182088
H	-2.838847	1.680408	0.616585
H	2.403786	-0.370311	-0.443919
O	0.085743	0.423936	2.266715
H	-0.091396	-0.517816	2.169186
O	-0.178988	-1.262466	-1.760977
H	0.763000	-1.385031	-1.539920
H	-0.722066	0.839226	1.917815
H	-0.665717	-1.588822	-0.989066
O	2.501882	-1.183561	-0.972666
H	3.039463	-0.936386	-1.726224
O	1.875322	1.133595	0.419917
H	1.260835	0.862197	1.146341
H	2.514481	1.726190	0.818583
O	-1.661429	-1.625457	0.699178
H	-2.391592	-2.239545	0.778577
H	-2.050055	-0.732579	0.654465
O	-0.503753	1.376197	-1.387653
H	0.348384	1.581836	-0.981556
H	-0.411409	0.431551	-1.670976

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	0.958161
O1	H2	1.006532
H4	O11	0.974973
O5	H6	0.963217
O5	H9	0.973012
O7	H8	0.975310
O7	H10	0.969154
O11	H12	0.958091
O13	H15	0.958451
O13	H14	0.989415
O16	H18	0.974813
O16	H17	0.957364
O19	H21	0.990533
O19	H20	0.966095

Total SCF energy

	Value	Units
Total Energy	-533.96825196	Eh
Nuclear Repulsion	394.43593405	Eh
Electronic Energy	-928.40418601	Eh
One Electron Energy	-1522.07927794	Eh
Two Electron Energy	593.67509193	Eh
Potential Energy	-1064.73223767	Eh
Kinetic Energy	530.76398571	Eh
Virial Ratio	2.00603708

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.36277	0.05442	-0.30835
y	0.60887	-0.02772	0.58116
z	0.64230	0.08586	0.72816
μ [Debye]			2.49438

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96825196	Eh
Dispersion correction	-0.00751865	Eh
Final Single Point Energy	-533.91660015	Eh
Nuclear Repulsion	394.43593405	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF8_orca
O	-2.084584	1.089572	0.633795
H	-1.533264	1.276315	-0.187353
H	-2.838866	1.680085	0.615852
H	2.401933	-0.369786	-0.444052
O	0.084643	0.424992	2.267000
H	-0.091722	-0.516631	2.167110
O	-0.180703	-1.262208	-1.761409
H	0.762251	-1.383598	-1.543341
H	-0.722415	0.840725	1.916932
H	-0.664525	-1.587611	-0.987501
O	2.499562	-1.183331	-0.972576
H	3.037158	-0.936722	-1.726591
O	1.876771	1.131226	0.421507
H	1.259793	0.863980	1.148215
H	2.516975	1.723314	0.819232
O	-1.659603	-1.625845	0.700879
H	-2.389730	-2.240804	0.779669
H	-2.048461	-0.732974	0.655592
O	-0.502703	1.376530	-1.386412
H	0.348676	1.583595	-0.979489
H	-0.407779	0.432415	-1.671192

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	0.958107
O1	H2	1.006534
H4	O11	0.975051
O5	H6	0.963191
O5	H9	0.972998
O7	H8	0.975424
O7	H10	0.968971
O11	H12	0.958313
O13	H15	0.958444
O13	H14	0.990044
O16	H18	0.974926
O16	H17	0.957845
O19	H21	0.990688
O19	H20	0.966079

Total SCF energy

	Value	Units
Total Energy	-533.96828098	Eh
Nuclear Repulsion	394.48572801	Eh
Electronic Energy	-928.45400899	Eh
One Electron Energy	-1522.17777597	Eh
Two Electron Energy	593.72376698	Eh
Potential Energy	-1064.72974348	Eh
Kinetic Energy	530.76146251	Eh
Virial Ratio	2.00604192

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.36353	0.05330	-0.31022
y	0.60798	-0.02777	0.58021
z	0.63052	0.08896	0.71948
μ [Debye]			2.47813

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96828098	Eh
Dispersion correction	-0.00752083	Eh
Final Single Point Energy	-533.91659647	Eh
Nuclear Repulsion	394.48572801	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF8_orca
O	-2.085664	1.088280	0.632351
H	-1.529839	1.280568	-0.184447
H	-2.839267	1.679637	0.614650
H	2.401001	-0.369857	-0.443419
O	0.083218	0.426712	2.266614
H	-0.091877	-0.515190	2.166827
O	-0.180703	-1.262105	-1.761917
H	0.762147	-1.383669	-1.543570
H	-0.724107	0.841452	1.915915
H	-0.664643	-1.587273	-0.988081
O	2.498546	-1.182865	-0.972979
H	3.036435	-0.935548	-1.726681
O	1.876761	1.131308	0.421544
H	1.260775	0.861087	1.148392
H	2.518077	1.721423	0.820525
O	-1.658225	-1.626317	0.701413
H	-2.387941	-2.242047	0.780519
H	-2.047881	-0.733766	0.656320
O	-0.502991	1.376423	-1.386765
H	0.348809	1.583115	-0.980581
H	-0.409227	0.431866	-1.670760

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	0.958089
O1	H2	1.006516
H4	O11	0.975157
O5	H6	0.963221
O5	H9	0.973022
O7	H8	0.975407
O7	H10	0.968893
O11	H12	0.958414
O13	H15	0.958492
O13	H14	0.990336
O16	H18	0.974942
O16	H17	0.958054
O19	H21	0.990774
O19	H20	0.966059

Total SCF energy

	Value	Units
Total Energy	-533.96830314	Eh
Nuclear Repulsion	394.50731669	Eh
Electronic Energy	-928.47561983	Eh
One Electron Energy	-1522.22150493	Eh
Two Electron Energy	593.74588510	Eh
Potential Energy	-1064.72939326	Eh
Kinetic Energy	530.76109012	Eh
Virial Ratio	2.00604267

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.35743	0.05197	-0.30546
y	0.60673	-0.02747	0.57926
z	0.63683	0.08738	0.72420
μ [Debye]			2.48177

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96830314	Eh
Dispersion correction	-0.00752182	Eh
Final Single Point Energy	-533.91660283	Eh
Nuclear Repulsion	394.50731669	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF8_orca
O	-2.085839	1.088048	0.631978
H	-1.529443	1.280530	-0.184550
H	-2.839615	1.679255	0.613972
H	2.399807	-0.370569	-0.443127
O	0.082917	0.427587	2.265431
H	-0.093284	-0.514373	2.167875
O	-0.180174	-1.260871	-1.762322
H	0.761916	-1.384064	-1.541746
H	-0.724822	0.842354	1.915443
H	-0.666289	-1.587219	-0.990178
O	2.497676	-1.182568	-0.974362
H	3.036524	-0.934003	-1.726757
O	1.877579	1.129808	0.422478
H	1.260212	0.862356	1.148868
H	2.520012	1.718810	0.821296
O	-1.656361	-1.625700	0.702075
H	-2.384459	-2.242735	0.781988
H	-2.048166	-0.734267	0.655226
O	-0.502632	1.377042	-1.386889
H	0.349497	1.581763	-0.980427
H	-0.411654	0.432049	-1.670401

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	0.958138
O1	H2	1.006650
H4	O11	0.975260
O5	H6	0.963251
O5	H9	0.973122
O7	H8	0.975379
O7	H10	0.969029
O11	H12	0.958248
O13	H15	0.958488
O13	H14	0.990109
O16	H18	0.974863
O16	H17	0.957729
O19	H21	0.990792
O19	H20	0.966047

Total SCF energy

	Value	Units
Total Energy	-533.96832970	Eh
Nuclear Repulsion	394.56453163	Eh
Electronic Energy	-928.53286133	Eh
One Electron Energy	-1522.33773972	Eh
Two Electron Energy	593.80487839	Eh
Potential Energy	-1064.73040679	Eh
Kinetic Energy	530.76207709	Eh
Virial Ratio	2.00604085

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.36299	0.05300	-0.30999
y	0.60196	-0.02736	0.57460
z	0.64150	0.08653	0.72803
μ [Debye]			2.48561

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.9683297	Eh
Dispersion correction	-0.00752319	Eh
Final Single Point Energy	-533.9166036	Eh
Nuclear Repulsion	394.56453163	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF8_orca
O	-2.085839	1.088048	0.631978
H	-1.529443	1.280530	-0.184550
H	-2.839615	1.679255	0.613972
H	2.399807	-0.370569	-0.443127
O	0.082917	0.427587	2.265431
H	-0.093284	-0.514373	2.167875
O	-0.180174	-1.260871	-1.762322
H	0.761916	-1.384064	-1.541746
H	-0.724822	0.842354	1.915443
H	-0.666289	-1.587219	-0.990178
O	2.497676	-1.182568	-0.974362
H	3.036524	-0.934003	-1.726757
O	1.877579	1.129808	0.422478
H	1.260212	0.862356	1.148868
H	2.520012	1.718810	0.821296
O	-1.656361	-1.625700	0.702075
H	-2.384459	-2.242735	0.781988
H	-2.048166	-0.734267	0.655226
O	-0.502632	1.377042	-1.386889
H	0.349497	1.581763	-0.980427
H	-0.411654	0.432049	-1.670401

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	0.958138
O1	H2	1.006650
H4	O11	0.975260
O5	H6	0.963251
O5	H9	0.973122
O7	H8	0.975379
O7	H10	0.969029
O11	H12	0.958248
O13	H15	0.958488
O13	H14	0.990109
O16	H18	0.974863
O16	H17	0.957729
O19	H21	0.990792
O19	H20	0.966047

Total SCF energy

	Value	Units
Total Energy	-533.96833296	Eh
Nuclear Repulsion	394.56453163	Eh
Electronic Energy	-928.53286459	Eh
One Electron Energy	-1522.33789285	Eh
Two Electron Energy	593.80502826	Eh
Potential Energy	-1064.73061374	Eh
Kinetic Energy	530.76228078	Eh
Virial Ratio	2.00604047

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.36299	0.05303	-0.30996
y	0.60196	-0.02732	0.57464
z	0.64150	0.08649	0.72799
μ [Debye]			2.48558

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96833296	Eh
Dispersion correction	-0.00752319	Eh
Final Single Point Energy	-533.91660686	Eh
Nuclear Repulsion	394.56453163	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