/4H2O/4H2O-solo/gas CONF1

Title:	/4H2O/4H2O-solo/gas CONF1_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/499078
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H8O4
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

12
/4H2O/4H2O-solo/gas CONF1_orca
O	1.899063	0.053377	0.046994
H	1.270204	0.812181	0.043198
H	2.432842	0.159335	-0.742003
H	0.159282	-2.432898	0.742131
O	-1.899154	-0.053179	0.046851
H	-1.270341	-0.812020	0.043273
O	-0.053306	1.899176	-0.047064
H	-0.159473	2.433127	0.741790
H	-2.432880	-0.159292	-0.742162
H	-0.812166	1.270382	-0.043416
O	0.053211	-1.898993	-0.046767
H	0.812092	-1.270226	-0.043091

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	0.985526
O1	H3	0.958469
H4	O11	0.958470
O5	H6	0.985524
O5	H9	0.958470
O7	H10	0.985527
O7	H8	0.958471
O11	H12	0.985526

Total SCF energy

	Value	Units
Total Energy	-305.11314343	Eh
Nuclear Repulsion	143.89502605	Eh
Electronic Energy	-449.00816948	Eh
One Electron Energy	-706.85752641	Eh
Two Electron Energy	257.84935693	Eh
Potential Energy	-608.45024936	Eh
Kinetic Energy	303.33710593	Eh
Virial Ratio	2.00585500

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00006	-0.00000	-0.00006
y	-0.00014	0.00002	-0.00012
z	-0.00026	0.00006	-0.00019
μ [Debye]			0.00061

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-305.11314343	Eh
Dispersion correction	-0.00310647	Eh
Final Single Point Energy	-305.08728564	Eh
Nuclear Repulsion	143.89502605	Eh

JOB |

Atomic coordinates [Å]

12
/4H2O/4H2O-solo/gas CONF1_orca
O	1.899058	0.053376	0.046985
H	1.270211	0.812185	0.043208
H	2.432842	0.159335	-0.741998
H	0.159280	-2.432893	0.742126
O	-1.899151	-0.053179	0.046842
H	-1.270345	-0.812022	0.043282
O	-0.053312	1.899175	-0.047062
H	-0.159471	2.433123	0.741785
H	-2.432880	-0.159291	-0.742157
H	-0.812168	1.270387	-0.043419
O	0.053216	-1.898995	-0.046762
H	0.812093	-1.270229	-0.043096

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	0.985522
O1	H3	0.958461
H4	O11	0.958458
O5	H6	0.985521
O5	H9	0.958460
O7	H10	0.985520
O7	H8	0.958462
O11	H12	0.985522

Total SCF energy

	Value	Units
Total Energy	-305.11315071	Eh
Nuclear Repulsion	143.89533270	Eh
Electronic Energy	-449.00848341	Eh
One Electron Energy	-706.85818357	Eh
Two Electron Energy	257.84970016	Eh
Potential Energy	-608.45046490	Eh
Kinetic Energy	303.33731419	Eh
Virial Ratio	2.00585433

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00005	0.00000	-0.00005
y	-0.00013	0.00002	-0.00011
z	-0.00023	0.00005	-0.00018
μ [Debye]			0.00054

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-305.11315071	Eh
Dispersion correction	-0.00310647	Eh
Final Single Point Energy	-305.08729311	Eh
Nuclear Repulsion	143.8953327	Eh

JOB |

Atomic coordinates [Å]

12
/4H2O/4H2O-solo/gas CONF1_orca
O	1.899048	0.053308	0.047043
H	1.270341	0.812254	0.043532
H	2.432893	0.159466	-0.741902
H	0.159320	-2.432909	0.742044
O	-1.899157	-0.053137	0.046902
H	-1.270437	-0.812068	0.043524
O	-0.053233	1.899149	-0.047170
H	-0.159461	2.433158	0.741651
H	-2.432955	-0.159413	-0.742062
H	-0.812194	1.270461	-0.043610
O	0.053129	-1.898993	-0.046862
H	0.812080	-1.270307	-0.043354

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	0.985537
O1	H3	0.958485
H4	O11	0.958496
O5	H6	0.985534
O5	H9	0.958488
O7	H10	0.985537
O7	H8	0.958482
O11	H12	0.985528

Total SCF energy

	Value	Units
Total Energy	-305.11313862	Eh
Nuclear Repulsion	143.89434324	Eh
Electronic Energy	-449.00748187	Eh
One Electron Energy	-706.85652105	Eh
Two Electron Energy	257.84903918	Eh
Potential Energy	-608.44996810	Eh
Kinetic Energy	303.33682948	Eh
Virial Ratio	2.00585590

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.00001	-0.00000	0.00001
y	-0.00001	0.00000	-0.00001
z	-0.00000	0.00003	0.00002
μ [Debye]			0.00007

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-305.11313862	Eh
Dispersion correction	-0.00310642	Eh
Final Single Point Energy	-305.08728063	Eh
Nuclear Repulsion	143.89434324	Eh

JOB |

Atomic coordinates [Å]

12
/4H2O/4H2O-solo/gas CONF1_orca
O	1.899070	0.053398	0.047117
H	1.270322	0.812286	0.043353
H	2.432964	0.159344	-0.741788
H	0.159252	-2.432945	0.741932
O	-1.899173	-0.053205	0.046969
H	-1.270416	-0.812088	0.043405
O	-0.053314	1.899165	-0.047227
H	-0.159423	2.433164	0.741586
H	-2.433017	-0.159321	-0.741946
H	-0.812202	1.270428	-0.043528
O	0.053211	-1.898997	-0.046921
H	0.812101	-1.270259	-0.043217

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	0.985520
O1	H3	0.958456
H4	O11	0.958454
O5	H6	0.985521
O5	H9	0.958455
O7	H10	0.985513
O7	H8	0.958457
O11	H12	0.985515

Total SCF energy

	Value	Units
Total Energy	-305.11315616	Eh
Nuclear Repulsion	143.89437930	Eh
Electronic Energy	-449.00753546	Eh
One Electron Energy	-706.85642598	Eh
Two Electron Energy	257.84889052	Eh
Potential Energy	-608.45057185	Eh
Kinetic Energy	303.33741570	Eh
Virial Ratio	2.00585401

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00001	0.00000	-0.00001
y	-0.00009	0.00001	-0.00008
z	-0.00007	0.00002	-0.00005
μ [Debye]			0.00024

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-305.11315616	Eh
Dispersion correction	-0.00310641	Eh
Final Single Point Energy	-305.08729926	Eh
Nuclear Repulsion	143.8943793	Eh

JOB |

Atomic coordinates [Å]

12
/4H2O/4H2O-solo/gas CONF1_orca
O	1.899118	0.053318	0.047114
H	1.270256	0.812114	0.043442
H	2.432943	0.159434	-0.741818
H	0.159370	-2.432912	0.741971
O	-1.899206	-0.053133	0.046970
H	-1.270390	-0.811967	0.043492
O	-0.053254	1.899180	-0.047190
H	-0.159557	2.433169	0.741606
H	-2.432986	-0.159373	-0.741975
H	-0.812104	1.270386	-0.043638
O	0.053159	-1.899012	-0.046894
H	0.812024	-1.270234	-0.043346

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	0.985521
O1	H3	0.958459
H4	O11	0.958456
O5	H6	0.985521
O5	H9	0.958458
O7	H10	0.985519
O7	H8	0.958459
O11	H12	0.985520

Total SCF energy

	Value	Units
Total Energy	-305.11313839	Eh
Nuclear Repulsion	143.89353858	Eh
Electronic Energy	-449.00667697	Eh
One Electron Energy	-706.85434067	Eh
Two Electron Energy	257.84766370	Eh
Potential Energy	-608.45026429	Eh
Kinetic Energy	303.33712590	Eh
Virial Ratio	2.00585491

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00007	0.00000	-0.00006
y	-0.00008	0.00001	-0.00007
z	-0.00022	0.00005	-0.00018
μ [Debye]			0.00051

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-305.11313839	Eh
Dispersion correction	-0.00310644	Eh
Final Single Point Energy	-305.08728149	Eh
Nuclear Repulsion	143.89353858	Eh

JOB |

Atomic coordinates [Å]

12
/4H2O/4H2O-solo/gas CONF1_orca
O	1.899079	0.053317	0.047116
H	1.270323	0.812200	0.043453
H	2.432996	0.159441	-0.741761
H	0.159324	-2.432969	0.741905
O	-1.899184	-0.053142	0.046974
H	-1.270434	-0.812031	0.043474
O	-0.053277	1.899160	-0.047239
H	-0.159479	2.433227	0.741525
H	-2.433046	-0.159386	-0.741925
H	-0.812180	1.270428	-0.043559
O	0.053173	-1.899001	-0.046934
H	0.812079	-1.270275	-0.043295

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	0.985521
O1	H3	0.958466
H4	O11	0.958466
O5	H6	0.985521
O5	H9	0.958467
O7	H10	0.985521
O7	H8	0.958465
O11	H12	0.985519

Total SCF energy

	Value	Units
Total Energy	-305.11314940	Eh
Nuclear Repulsion	143.89392706	Eh
Electronic Energy	-449.00707646	Eh
One Electron Energy	-706.85555115	Eh
Two Electron Energy	257.84847469	Eh
Potential Energy	-608.45037740	Eh
Kinetic Energy	303.33722800	Eh
Virial Ratio	2.00585461

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00000	-0.00000	-0.00000
y	-0.00003	0.00000	-0.00002
z	-0.00002	0.00002	-0.00000
μ [Debye]			0.00006

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-305.1131494	Eh
Dispersion correction	-0.0031064	Eh
Final Single Point Energy	-305.08729232	Eh
Nuclear Repulsion	143.89392706	Eh

JOB |

Atomic coordinates [Å]

12
/4H2O/4H2O-solo/gas CONF1_orca
O	1.899088	0.053345	0.047169
H	1.270350	0.812237	0.043424
H	2.433011	0.159370	-0.741711
H	0.159348	-2.432951	0.741895
O	-1.899182	-0.053147	0.047019
H	-1.270444	-0.812041	0.043482
O	-0.053271	1.899176	-0.047243
H	-0.159536	2.433169	0.741558
H	-2.433070	-0.159354	-0.741860
H	-0.812169	1.270445	-0.043693
O	0.053175	-1.899005	-0.046948
H	0.812074	-1.270276	-0.043356

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	0.985516
O1	H3	0.958461
H4	O11	0.958459
O5	H6	0.985517
O5	H9	0.958460
O7	H10	0.985516
O7	H8	0.958461
O11	H12	0.985515

Total SCF energy

	Value	Units
Total Energy	-305.11314389	Eh
Nuclear Repulsion	143.89366287	Eh
Electronic Energy	-449.00680676	Eh
One Electron Energy	-706.85488698	Eh
Two Electron Energy	257.84808022	Eh
Potential Energy	-608.45035587	Eh
Kinetic Energy	303.33721198	Eh
Virial Ratio	2.00585465

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00005	0.00000	-0.00005
y	-0.00012	0.00001	-0.00010
z	-0.00021	0.00005	-0.00017
μ [Debye]			0.00051

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-305.11314389	Eh
Dispersion correction	-0.0031064	Eh
Final Single Point Energy	-305.08728714	Eh
Nuclear Repulsion	143.89366287	Eh

JOB |

Atomic coordinates [Å]

12
/4H2O/4H2O-solo/gas CONF1_orca
O	1.899105	0.053328	0.047172
H	1.270330	0.812190	0.043484
H	2.433014	0.159425	-0.741708
H	0.159345	-2.432976	0.741856
O	-1.899204	-0.053146	0.047025
H	-1.270436	-0.812016	0.043511
O	-0.053274	1.899167	-0.047275
H	-0.159510	2.433230	0.741482
H	-2.433067	-0.159378	-0.741867
H	-0.812159	1.270422	-0.043622
O	0.053173	-1.899011	-0.046974
H	0.812058	-1.270266	-0.043348

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	0.985517
O1	H3	0.958461
H4	O11	0.958459
O5	H6	0.985518
O5	H9	0.958460
O7	H10	0.985515
O7	H8	0.958461
O11	H12	0.985515

Total SCF energy

	Value	Units
Total Energy	-305.11314628	Eh
Nuclear Repulsion	143.89329754	Eh
Electronic Energy	-449.00644381	Eh
One Electron Energy	-706.85412484	Eh
Two Electron Energy	257.84768103	Eh
Potential Energy	-608.45039043	Eh
Kinetic Energy	303.33724415	Eh
Virial Ratio	2.00585455

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00002	-0.00000	-0.00002
y	-0.00004	0.00000	-0.00003
z	-0.00009	0.00002	-0.00006
μ [Debye]			0.00019

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-305.11314628	Eh
Dispersion correction	-0.0031064	Eh
Final Single Point Energy	-305.08728965	Eh
Nuclear Repulsion	143.89329754	Eh

JOB |

Atomic coordinates [Å]

12
/4H2O/4H2O-solo/gas CONF1_orca
O	1.899105	0.053328	0.047172
H	1.270330	0.812190	0.043484
H	2.433014	0.159425	-0.741708
H	0.159345	-2.432976	0.741856
O	-1.899204	-0.053146	0.047025
H	-1.270436	-0.812016	0.043511
O	-0.053274	1.899167	-0.047275
H	-0.159510	2.433230	0.741482
H	-2.433067	-0.159378	-0.741867
H	-0.812159	1.270422	-0.043622
O	0.053173	-1.899011	-0.046974
H	0.812058	-1.270266	-0.043348

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	0.985517
O1	H3	0.958461
H4	O11	0.958459
O5	H6	0.985518
O5	H9	0.958460
O7	H10	0.985515
O7	H8	0.958461
O11	H12	0.985515

Total SCF energy

	Value	Units
Total Energy	-305.11314449	Eh
Nuclear Repulsion	143.89329754	Eh
Electronic Energy	-449.00644203	Eh
One Electron Energy	-706.85410615	Eh
Two Electron Energy	257.84766412	Eh
Potential Energy	-608.45036610	Eh
Kinetic Energy	303.33722160	Eh
Virial Ratio	2.00585462

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00002	-0.00000	-0.00002
y	-0.00004	0.00000	-0.00003
z	-0.00009	0.00002	-0.00006
μ [Debye]			0.00019

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-305.11314449	Eh
Dispersion correction	-0.0031064	Eh
Final Single Point Energy	-305.08728786	Eh
Nuclear Repulsion	143.89329754	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