/6H2O/6Agua-solo/gas CONF27_orca

Title:	/6H2O/6Agua-solo/gas CONF27_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/499046
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 )

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF27_orca
O	-1.201121	-1.226574	0.575794
H	-0.374689	-1.422578	1.059385
H	-1.527419	-0.382225	0.953680
H	0.655350	2.122234	-0.521101
H	-0.716730	-0.850449	-0.849199
H	1.743145	-2.431434	1.445891
O	-1.834942	1.337601	1.297562
H	-2.728230	1.638734	1.126794
O	2.181200	-0.111556	-0.717325
H	2.938354	-0.287126	-1.276663
H	-1.279035	1.760120	0.610980
H	1.383452	-0.335163	-1.238137
O	-0.300939	-0.501996	-1.706294
H	-0.697870	-0.976212	-2.437965
O	-0.262124	2.165079	-0.804361
H	-0.379123	1.355269	-1.328293
O	1.392688	-1.545529	1.540479
H	1.815556	-1.018716	0.838003

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	0.980915
O1	H2	0.977378
H4	O15	0.961161
H5	O13	1.014354
H6	O17	0.957390
O7	H8	0.958022
O7	H11	0.979260
O9	H10	0.957583
O9	H12	0.978594
O13	H14	0.958007
O15	H16	0.971589
O17	H18	0.974588

Total SCF energy

	Value	Units
Total Energy	-457.67832888	Eh
Nuclear Repulsion	297.93957105	Eh
Electronic Energy	-755.61789993	Eh
One Electron Energy	-1224.41505926	Eh
Two Electron Energy	468.79715933	Eh
Potential Energy	-912.64282322	Eh
Kinetic Energy	454.96449434	Eh
Virial Ratio	2.00596494

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.73517	-0.07573	0.65945
y	-0.88363	0.15436	-0.72927
z	-1.65501	0.21075	-1.44426
μ [Debye]			4.44094

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67832888	Eh
Dispersion correction	-0.00588498	Eh
Final Single Point Energy	-457.63608738	Eh
Nuclear Repulsion	297.93957105	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF27_orca
O	-1.199359	-1.227093	0.574390
H	-0.373044	-1.422532	1.058052
H	-1.526567	-0.383512	0.952725
H	0.654083	2.122736	-0.523367
H	-0.723215	-0.844487	-0.852092
H	1.742803	-2.432337	1.442806
O	-1.832996	1.337508	1.299062
H	-2.726606	1.638480	1.129693
O	2.181058	-0.116065	-0.715130
H	2.938141	-0.287257	-1.275955
H	-1.277630	1.761014	0.612866
H	1.383648	-0.333158	-1.239190
O	-0.300270	-0.503688	-1.708585
H	-0.695402	-0.980350	-2.439760
O	-0.264118	2.165125	-0.804543
H	-0.380501	1.356270	-1.330274
O	1.393139	-1.546171	1.544317
H	1.814360	-1.015006	0.844211

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	0.980730
O1	H2	0.977201
H4	O15	0.961223
H5	O13	1.014202
H6	O17	0.958050
O7	H8	0.958023
O7	H11	0.979109
O9	H10	0.957604
O9	H12	0.978586
O13	H14	0.958099
O15	H16	0.971692
O17	H18	0.974532

Total SCF energy

	Value	Units
Total Energy	-457.67829079	Eh
Nuclear Repulsion	297.88151237	Eh
Electronic Energy	-755.55980316	Eh
One Electron Energy	-1224.29942902	Eh
Two Electron Energy	468.73962585	Eh
Potential Energy	-912.64161805	Eh
Kinetic Energy	454.96332725	Eh
Virial Ratio	2.00596743

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.72845	-0.07429	0.65416
y	-0.86513	0.15226	-0.71287
z	-1.66414	0.21241	-1.45173
μ [Debye]			4.43443

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67829079	Eh
Dispersion correction	-0.00588286	Eh
Final Single Point Energy	-457.63608477	Eh
Nuclear Repulsion	297.88151237	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF27_orca
O	-1.198608	-1.226539	0.572837
H	-0.372988	-1.423218	1.057035
H	-1.525105	-0.383088	0.951569
H	0.653153	2.122841	-0.524727
H	-0.717758	-0.849661	-0.854125
H	1.741126	-2.432486	1.441758
O	-1.831252	1.338201	1.300682
H	-2.725279	1.638788	1.132929
O	2.179523	-0.116107	-0.714377
H	2.936645	-0.287316	-1.275190
H	-1.276981	1.761972	0.613946
H	1.382555	-0.336423	-1.237735
O	-0.302332	-0.501516	-1.711063
H	-0.693783	-0.982004	-2.441832
O	-0.265426	2.166544	-0.804613
H	-0.382725	1.358719	-1.331748
O	1.393239	-1.545601	1.546921
H	1.813515	-1.013630	0.846961

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	0.980534
O1	H2	0.977128
H4	O15	0.961267
H5	O13	1.013966
H6	O17	0.958462
O7	H8	0.958007
O7	H11	0.978981
O9	H10	0.957631
O9	H12	0.978571
O13	H14	0.958189
O15	H16	0.971706
O17	H18	0.974458

Total SCF energy

	Value	Units
Total Energy	-457.67827547	Eh
Nuclear Repulsion	297.84207281	Eh
Electronic Energy	-755.52034828	Eh
One Electron Energy	-1224.21947750	Eh
Two Electron Energy	468.69912922	Eh
Potential Energy	-912.64138950	Eh
Kinetic Energy	454.96311402	Eh
Virial Ratio	2.00596787

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.73421	-0.07531	0.65890
y	-0.87853	0.15529	-0.72324
z	-1.66633	0.21265	-1.45368
μ [Debye]			4.45389

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67827547	Eh
Dispersion correction	-0.00588176	Eh
Final Single Point Energy	-457.63609266	Eh
Nuclear Repulsion	297.84207281	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF27_orca
O	-1.198170	-1.226352	0.572016
H	-0.372782	-1.422818	1.056810
H	-1.524950	-0.383103	0.951110
H	0.652674	2.121915	-0.525458
H	-0.718251	-0.847963	-0.855579
H	1.739820	-2.432287	1.444263
O	-1.829841	1.338312	1.301797
H	-2.724208	1.639058	1.136304
O	2.178726	-0.113315	-0.714020
H	2.936199	-0.286820	-1.273630
H	-1.277558	1.761007	0.612651
H	1.382174	-0.338434	-1.235839
O	-0.301316	-0.502036	-1.712625
H	-0.692860	-0.982896	-2.442972
O	-0.265483	2.167768	-0.806237
H	-0.385038	1.359384	-1.331749
O	1.393121	-1.545315	1.546802
H	1.815262	-1.016627	0.845584

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	0.980595
O1	H2	0.977184
H4	O15	0.961224
H5	O13	1.013917
H6	O17	0.957828
O7	H8	0.957981
O7	H11	0.979086
O9	H10	0.957618
O9	H12	0.978503
O13	H14	0.958092
O15	H16	0.971566
O17	H18	0.974382

Total SCF energy

	Value	Units
Total Energy	-457.67826108	Eh
Nuclear Repulsion	297.82445650	Eh
Electronic Energy	-755.50271758	Eh
One Electron Energy	-1224.18096517	Eh
Two Electron Energy	468.67824758	Eh
Potential Energy	-912.64259863	Eh
Kinetic Energy	454.96433755	Eh
Virial Ratio	2.00596513

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.72949	-0.07432	0.65517
y	-0.88872	0.15697	-0.73175
z	-1.65970	0.21159	-1.44811
μ [Debye]			4.44759

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67826108	Eh
Dispersion correction	-0.00588149	Eh
Final Single Point Energy	-457.63609288	Eh
Nuclear Repulsion	297.8244565	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF27_orca
O	-1.198170	-1.226352	0.572016
H	-0.372782	-1.422818	1.056810
H	-1.524950	-0.383103	0.951110
H	0.652674	2.121915	-0.525458
H	-0.718251	-0.847963	-0.855579
H	1.739820	-2.432287	1.444263
O	-1.829841	1.338312	1.301797
H	-2.724208	1.639058	1.136304
O	2.178726	-0.113315	-0.714020
H	2.936199	-0.286820	-1.273630
H	-1.277558	1.761007	0.612651
H	1.382174	-0.338434	-1.235839
O	-0.301316	-0.502036	-1.712625
H	-0.692860	-0.982896	-2.442972
O	-0.265483	2.167768	-0.806237
H	-0.385038	1.359384	-1.331749
O	1.393121	-1.545315	1.546802
H	1.815262	-1.016627	0.845584

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	0.980595
O1	H2	0.977184
H4	O15	0.961224
H5	O13	1.013917
H6	O17	0.957828
O7	H8	0.957981
O7	H11	0.979086
O9	H10	0.957618
O9	H12	0.978503
O13	H14	0.958092
O15	H16	0.971566
O17	H18	0.974382

Total SCF energy

	Value	Units
Total Energy	-457.67826054	Eh
Nuclear Repulsion	297.82445650	Eh
Electronic Energy	-755.50271704	Eh
One Electron Energy	-1224.18093898	Eh
Two Electron Energy	468.67822194	Eh
Potential Energy	-912.64256987	Eh
Kinetic Energy	454.96430934	Eh
Virial Ratio	2.00596520

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.72949	-0.07427	0.65522
y	-0.88872	0.15704	-0.73168
z	-1.65970	0.21158	-1.44812
μ [Debye]			4.44758

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67826054	Eh
Dispersion correction	-0.00588149	Eh
Final Single Point Energy	-457.63609233	Eh
Nuclear Repulsion	297.8244565	Eh

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