/6H2O/6Agua-solo/gas CONF4_orca

Title:	/6H2O/6Agua-solo/gas CONF4_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/499087
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H12O6
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]

18
/6H2O/6Agua-solo/gas CONF4_orca
O	0.381053	-0.433036	1.762421
H	-0.417704	0.018467	1.372252
H	0.369693	-0.268095	2.706128
H	0.133237	3.486071	0.171606
H	-1.251938	1.561460	0.198435
H	1.622649	0.461420	0.220459
O	-0.322947	-1.047510	-1.622667
H	-0.385216	-1.433083	-2.496449
O	0.155905	-2.770378	0.395928
H	-0.634733	-3.201827	0.723751
H	-0.151219	-1.784798	-0.995706
H	0.331262	-2.037444	1.022128
O	-1.621301	0.695063	0.478466
H	-1.591283	0.163441	-0.327237
O	-0.179124	2.815352	-0.435665
H	0.583921	2.217876	-0.595345
O	1.663340	0.824575	-0.672709
H	1.125349	0.205397	-1.192134

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	0.958080
O1	H2	0.997045
H4	O15	0.957189
H5	O13	0.982594
H6	O17	0.965032
O7	H11	0.982937
O7	H8	0.957099
O9	H12	0.979831
O9	H10	0.958501
O13	H14	0.965754
O15	H16	0.982198
O17	H18	0.970885

Total SCF energy

	Value	Units
Total Energy	-457.68060350	Eh
Nuclear Repulsion	300.65429198	Eh
Electronic Energy	-758.33489548	Eh
One Electron Energy	-1229.71496806	Eh
Two Electron Energy	471.38007258	Eh
Potential Energy	-912.62937955	Eh
Kinetic Energy	454.94877605	Eh
Virial Ratio	2.00600469

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.34945	0.04146	-0.30800
y	-0.64861	0.02741	-0.62121
z	0.82932	-0.10085	0.72847
μ [Debye]			2.55628

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.6806035	Eh
Dispersion correction	-0.0061176	Eh
Final Single Point Energy	-457.63791397	Eh
Nuclear Repulsion	300.65429198	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF4_orca
O	0.378947	-0.434435	1.763780
H	-0.418289	0.020732	1.374932
H	0.367262	-0.272206	2.707868
H	0.133296	3.487335	0.169837
H	-1.253666	1.564093	0.201521
H	1.626337	0.460815	0.217501
O	-0.323408	-1.048507	-1.622742
H	-0.379967	-1.431321	-2.499222
O	0.156058	-2.767789	0.395266
H	-0.633636	-3.201848	0.722716
H	-0.149299	-1.787104	-0.998168
H	0.334173	-2.040584	1.027599
O	-1.619846	0.696550	0.480903
H	-1.595644	0.167570	-0.326944
O	-0.179053	2.815333	-0.437508
H	0.584297	2.217635	-0.596376
O	1.660990	0.824165	-0.675668
H	1.122393	0.202516	-1.191638

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	0.957996
O1	H2	0.996978
H4	O15	0.958132
H5	O13	0.982229
H6	O17	0.964870
O7	H11	0.982818
O7	H8	0.958104
O9	H12	0.979999
O9	H10	0.958774
O13	H14	0.965931
O15	H16	0.982438
O17	H18	0.970958

Total SCF energy

	Value	Units
Total Energy	-457.68055867	Eh
Nuclear Repulsion	300.64746700	Eh
Electronic Energy	-758.32802567	Eh
One Electron Energy	-1229.71972951	Eh
Two Electron Energy	471.39170384	Eh
Potential Energy	-912.62566205	Eh
Kinetic Energy	454.94510338	Eh
Virial Ratio	2.00601272

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.34137	0.03869	-0.30267
y	-0.65174	0.02725	-0.62449
z	0.83366	-0.10295	0.73071
μ [Debye]			2.56147

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.68055867	Eh
Dispersion correction	-0.00611296	Eh
Final Single Point Energy	-457.63790882	Eh
Nuclear Repulsion	300.647467	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF4_orca
O	0.378827	-0.434051	1.765659
H	-0.420215	0.017551	1.376006
H	0.363714	-0.274485	2.710146
H	0.135714	3.488390	0.167573
H	-1.252394	1.565747	0.203715
H	1.626978	0.460737	0.215589
O	-0.320860	-1.049149	-1.624278
H	-0.373744	-1.432659	-2.500909
O	0.158373	-2.768090	0.394985
H	-0.631920	-3.202070	0.721256
H	-0.151363	-1.787236	-0.997628
H	0.333596	-2.038967	1.026001
O	-1.619944	0.699439	0.484431
H	-1.597855	0.169388	-0.322690
O	-0.178627	2.816405	-0.439066
H	0.583291	2.216566	-0.597984
O	1.659811	0.823169	-0.677898
H	1.117562	0.202264	-1.191255

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	0.957990
O1	H2	0.997117
H4	O15	0.958324
H5	O13	0.982031
H6	O17	0.964756
O7	H11	0.982951
O7	H8	0.958310
O9	H12	0.980053
O9	H10	0.958830
O13	H14	0.965860
O15	H16	0.982640
O17	H18	0.971129

Total SCF energy

	Value	Units
Total Energy	-457.68051739	Eh
Nuclear Repulsion	300.56449535	Eh
Electronic Energy	-758.24501274	Eh
One Electron Energy	-1229.54821855	Eh
Two Electron Energy	471.30320581	Eh
Potential Energy	-912.62508876	Eh
Kinetic Energy	454.94457137	Eh
Virial Ratio	2.00601380

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.35108	0.03965	-0.31144
y	-0.65775	0.02853	-0.62922
z	0.83416	-0.10275	0.73141
μ [Debye]			2.57697

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.68051739	Eh
Dispersion correction	-0.00611095	Eh
Final Single Point Energy	-457.63791345	Eh
Nuclear Repulsion	300.56449535	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF4_orca
O	0.375353	-0.437984	1.770964
H	-0.418190	0.020852	1.378035
H	0.357257	-0.279348	2.715570
H	0.140180	3.489691	0.163000
H	-1.250320	1.567569	0.207721
H	1.628078	0.461624	0.211629
O	-0.321619	-1.049591	-1.625051
H	-0.362307	-1.433156	-2.502100
O	0.160262	-2.770008	0.393818
H	-0.630627	-3.202886	0.719729
H	-0.145384	-1.785389	-0.997207
H	0.332341	-2.036967	1.021219
O	-1.620868	0.702855	0.489621
H	-1.600752	0.171828	-0.316496
O	-0.178466	2.817573	-0.440736
H	0.581303	2.215353	-0.601843
O	1.655673	0.821456	-0.683004
H	1.109032	0.199475	-1.191217

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	0.958005
O1	H2	0.997313
H4	O15	0.958006
H5	O13	0.982092
H6	O17	0.964681
O7	H11	0.983181
O7	H8	0.958119
O9	H12	0.980098
O9	H10	0.958701
O13	H14	0.965515
O15	H16	0.982789
O17	H18	0.971575

Total SCF energy

	Value	Units
Total Energy	-457.68044358	Eh
Nuclear Repulsion	300.43989443	Eh
Electronic Energy	-758.12033801	Eh
One Electron Energy	-1229.28510662	Eh
Two Electron Energy	471.16476861	Eh
Potential Energy	-912.62405583	Eh
Kinetic Energy	454.94361225	Eh
Virial Ratio	2.00601576

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.33299	0.03498	-0.29801
y	-0.64920	0.02762	-0.62158
z	0.82971	-0.10358	0.72613
μ [Debye]			2.54490

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.68044358	Eh
Dispersion correction	-0.00610853	Eh
Final Single Point Energy	-457.63791753	Eh
Nuclear Repulsion	300.43989443	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF4_orca
O	0.374796	-0.438570	1.772029
H	-0.419638	0.019617	1.380764
H	0.355154	-0.283978	2.717358
H	0.142807	3.490593	0.159867
H	-1.250384	1.569998	0.209212
H	1.628942	0.461257	0.209562
O	-0.318727	-1.049568	-1.625353
H	-0.354741	-1.431999	-2.502648
O	0.161806	-2.768306	0.393393
H	-0.628077	-3.203917	0.717939
H	-0.146446	-1.786295	-0.997605
H	0.332371	-2.037070	1.023354
O	-1.620627	0.705462	0.492694
H	-1.606230	0.175191	-0.313911
O	-0.178209	2.817564	-0.441052
H	0.581216	2.215841	-0.604754
O	1.651779	0.820520	-0.685466
H	1.105157	0.196605	-1.191735

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	0.958087
O1	H2	0.997070
H4	O15	0.957665
H5	O13	0.982275
H6	O17	0.964711
O7	H11	0.983115
O7	H8	0.957704
O9	H12	0.980127
O9	H10	0.958646
O13	H14	0.965405
O15	H16	0.982647
O17	H18	0.971789

Total SCF energy

	Value	Units
Total Energy	-457.68043728	Eh
Nuclear Repulsion	300.47029364	Eh
Electronic Energy	-758.15073092	Eh
One Electron Energy	-1229.35586395	Eh
Two Electron Energy	471.20513302	Eh
Potential Energy	-912.62676531	Eh
Kinetic Energy	454.94632803	Eh
Virial Ratio	2.00600974

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.33420	0.03445	-0.29975
y	-0.65620	0.02887	-0.62732
z	0.82812	-0.10285	0.72527
μ [Debye]			2.55372

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.68043728	Eh
Dispersion correction	-0.00610637	Eh
Final Single Point Energy	-457.63792548	Eh
Nuclear Repulsion	300.47029364	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF4_orca
O	0.372711	-0.440602	1.773999
H	-0.421922	0.018205	1.384640
H	0.351560	-0.290811	2.720049
H	0.145342	3.492005	0.154803
H	-1.248323	1.574193	0.213760
H	1.629740	0.462376	0.205534
O	-0.316273	-1.049928	-1.626197
H	-0.342569	-1.431608	-2.504400
O	0.163590	-2.766124	0.392644
H	-0.624915	-3.205377	0.715846
H	-0.144510	-1.786647	-0.998304
H	0.333275	-2.037516	1.026193
O	-1.621203	0.710652	0.497356
H	-1.612671	0.181664	-0.310050
O	-0.177670	2.817582	-0.443791
H	0.580185	2.213311	-0.605536
O	1.648593	0.817552	-0.690985
H	1.096004	0.194017	-1.191917

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	0.958069
O1	H2	0.996768
H4	O15	0.957861
H5	O13	0.982430
H6	O17	0.964496
O7	H11	0.983111
O7	H8	0.957920
O9	H12	0.980330
O9	H10	0.958719
O13	H14	0.965301
O15	H16	0.982674
O17	H18	0.972154

Total SCF energy

	Value	Units
Total Energy	-457.68040183	Eh
Nuclear Repulsion	300.44119372	Eh
Electronic Energy	-758.12159555	Eh
One Electron Energy	-1229.30169122	Eh
Two Electron Energy	471.18009567	Eh
Potential Energy	-912.62758383	Eh
Kinetic Energy	454.94718200	Eh
Virial Ratio	2.00600777

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.33153	0.03292	-0.29861
y	-0.66127	0.02919	-0.63208
z	0.83616	-0.10378	0.73238
μ [Debye]			2.57347

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.68040183	Eh
Dispersion correction	-0.00610327	Eh
Final Single Point Energy	-457.63792814	Eh
Nuclear Repulsion	300.44119372	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF4_orca
O	0.372711	-0.440602	1.773999
H	-0.421922	0.018205	1.384640
H	0.351560	-0.290811	2.720049
H	0.145342	3.492005	0.154803
H	-1.248323	1.574193	0.213760
H	1.629740	0.462376	0.205534
O	-0.316273	-1.049928	-1.626197
H	-0.342569	-1.431608	-2.504400
O	0.163590	-2.766124	0.392644
H	-0.624915	-3.205377	0.715846
H	-0.144510	-1.786647	-0.998304
H	0.333275	-2.037516	1.026193
O	-1.621203	0.710652	0.497356
H	-1.612671	0.181664	-0.310050
O	-0.177670	2.817582	-0.443791
H	0.580185	2.213311	-0.605536
O	1.648593	0.817552	-0.690985
H	1.096004	0.194017	-1.191917

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	0.958069
O1	H2	0.996768
H4	O15	0.957861
H5	O13	0.982430
H6	O17	0.964496
O7	H11	0.983111
O7	H8	0.957920
O9	H12	0.980330
O9	H10	0.958719
O13	H14	0.965301
O15	H16	0.982674
O17	H18	0.972154

Total SCF energy

	Value	Units
Total Energy	-457.68039357	Eh
Nuclear Repulsion	300.44119372	Eh
Electronic Energy	-758.12158729	Eh
One Electron Energy	-1229.30119796	Eh
Two Electron Energy	471.17961067	Eh
Potential Energy	-912.62705154	Eh
Kinetic Energy	454.94665797	Eh
Virial Ratio	2.00600891

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.33153	0.03292	-0.29861
y	-0.66127	0.02920	-0.63207
z	0.83616	-0.10379	0.73237
μ [Debye]			2.57344

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.68039357	Eh
Dispersion correction	-0.00610327	Eh
Final Single Point Energy	-457.63791988	Eh
Nuclear Repulsion	300.44119372	Eh

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