/6H2O/6Agua-solo/water CONF31_orca

Title:	/6H2O/6Agua-solo/water CONF31_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498758
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 )

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF31_orca
O	-0.589575	-1.716270	0.725167
H	-0.766242	-1.605421	-0.229880
H	-0.945759	-0.894645	1.117148
H	1.971110	0.501943	0.286093
H	-0.878235	-0.109819	-1.724525
H	2.337484	-1.570793	-0.196865
O	-1.581197	0.786100	1.523307
H	-1.312314	1.144793	0.653606
O	-0.584424	1.479517	-0.963673
H	-0.757715	2.309156	-1.420947
H	-2.534311	0.672115	1.452024
H	0.354968	1.525245	-0.649206
O	-1.023751	-1.047464	-1.963473
H	-1.977294	-1.119820	-2.072296
O	1.868965	1.461753	0.073417
H	1.698818	1.877514	0.927386
O	2.056307	-1.177395	0.636010
H	1.098487	-1.409147	0.705752

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	0.977555
O1	H3	0.977540
H4	O15	0.988382
H5	O13	0.978493
H6	O17	0.963070
O7	H11	0.962549
O7	H8	0.978437
O9	H12	0.991684
O9	H10	0.963032
O13	H14	0.962456
O15	H16	0.964920
O17	H18	0.987923

Solvation input


CPCM Dielectric	-0.05796432Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-457.71823933	Eh
Nuclear Repulsion	298.10639166	Eh
Electronic Energy	-755.82463099	Eh
One Electron Energy	-1224.48552420	Eh
Two Electron Energy	468.66089321	Eh
Potential Energy	-912.57984719	Eh
Kinetic Energy	454.86160786	Eh
Virial Ratio	2.00628022

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.66776	-0.00574	-1.67350
y	1.45550	0.24360	1.69910
z	-1.00984	-0.11545	-1.12529
μ [Debye]			6.70275

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71823933	Eh
Dispersion correction	-0.00596541	Eh
Final Single Point Energy	-457.67622461	Eh
CPCM Dielectric	-0.05796432	Eh
Nuclear Repulsion	298.10639166	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF31_orca
O	-0.590099	-1.715968	0.724198
H	-0.765224	-1.604049	-0.231172
H	-0.947541	-0.894533	1.115418
H	1.971320	0.502641	0.286179
H	-0.877859	-0.110043	-1.725961
H	2.342007	-1.572683	-0.191829
O	-1.584931	0.786143	1.525481
H	-1.313612	1.146829	0.658043
O	-0.585596	1.479650	-0.962481
H	-0.757712	2.310181	-1.417028
H	-2.536891	0.670486	1.449487
H	0.355049	1.521612	-0.651590
O	-1.024001	-1.047454	-1.965175
H	-1.977551	-1.120304	-2.069125
O	1.869198	1.461372	0.071896
H	1.705424	1.879278	0.923913
O	2.055220	-1.175228	0.636462
H	1.098139	-1.410562	0.702276

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	0.977715
O1	H3	0.977534
H4	O15	0.987680
H5	O13	0.978427
H6	O17	0.962436
O7	H11	0.961966
O7	H8	0.977833
O9	H12	0.991578
O9	H10	0.962299
O13	H14	0.961962
O15	H16	0.963016
O17	H18	0.987784

Solvation input


CPCM Dielectric	-0.05788150Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-457.71818650	Eh
Nuclear Repulsion	298.07943835	Eh
Electronic Energy	-755.79762485	Eh
One Electron Energy	-1224.42723108	Eh
Two Electron Energy	468.62960623	Eh
Potential Energy	-912.59143829	Eh
Kinetic Energy	454.87325179	Eh
Virial Ratio	2.00625435

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.65143	-0.00630	-1.65773
y	1.44983	0.24191	1.69174
z	-1.00894	-0.11424	-1.12319
μ [Debye]			6.66299

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.7181865	Eh
Dispersion correction	-0.00596299	Eh
Final Single Point Energy	-457.67621771	Eh
CPCM Dielectric	-0.0578815	Eh
Nuclear Repulsion	298.07943835	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF31_orca
O	-0.589425	-1.715809	0.722047
H	-0.765895	-1.603191	-0.233064
H	-0.948766	-0.895400	1.113640
H	1.973163	0.501462	0.282950
H	-0.877765	-0.110338	-1.728103
H	2.342092	-1.575793	-0.188691
O	-1.586879	0.787000	1.526971
H	-1.316493	1.146685	0.659473
O	-0.584708	1.479387	-0.963467
H	-0.759048	2.310980	-1.414497
H	-2.538369	0.669537	1.450140
H	0.353828	1.525469	-0.647615
O	-1.023662	-1.047873	-1.966361
H	-1.977205	-1.121480	-2.067877
O	1.871140	1.460070	0.069744
H	1.707820	1.877896	0.920830
O	2.056690	-1.174786	0.637951
H	1.098835	-1.406441	0.704882

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	0.977784
O1	H3	0.977518
H4	O15	0.987317
H5	O13	0.978276
H6	O17	0.962080
O7	H11	0.961787
O7	H8	0.977259
O9	H12	0.991330
O9	H10	0.961961
O13	H14	0.961752
O15	H16	0.962081
O17	H18	0.987740

Solvation input


CPCM Dielectric	-0.05794413Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-457.71814760	Eh
Nuclear Repulsion	298.01789888	Eh
Electronic Energy	-755.73604648	Eh
One Electron Energy	-1224.29799793	Eh
Two Electron Energy	468.56195146	Eh
Potential Energy	-912.59569710	Eh
Kinetic Energy	454.87754950	Eh
Virial Ratio	2.00624475

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.65982	-0.00677	-1.66659
y	1.45115	0.23936	1.69050
z	-1.00025	-0.11358	-1.11383
μ [Debye]			6.66511

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.7181476	Eh
Dispersion correction	-0.00596004	Eh
Final Single Point Energy	-457.67622024	Eh
CPCM Dielectric	-0.05794413	Eh
Nuclear Repulsion	298.01789888	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF31_orca
O	-0.589425	-1.715809	0.722047
H	-0.765895	-1.603191	-0.233064
H	-0.948766	-0.895400	1.113640
H	1.973163	0.501462	0.282950
H	-0.877765	-0.110338	-1.728103
H	2.342092	-1.575793	-0.188691
O	-1.586879	0.787000	1.526971
H	-1.316493	1.146685	0.659473
O	-0.584708	1.479387	-0.963467
H	-0.759048	2.310980	-1.414497
H	-2.538369	0.669537	1.450140
H	0.353828	1.525469	-0.647615
O	-1.023662	-1.047873	-1.966361
H	-1.977205	-1.121480	-2.067877
O	1.871140	1.460070	0.069744
H	1.707820	1.877896	0.920830
O	2.056690	-1.174786	0.637951
H	1.098835	-1.406441	0.704882

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	0.977784
O1	H3	0.977518
H4	O15	0.987317
H5	O13	0.978276
H6	O17	0.962080
O7	H11	0.961787
O7	H8	0.977259
O9	H12	0.991330
O9	H10	0.961961
O13	H14	0.961752
O15	H16	0.962081
O17	H18	0.987740

Solvation input


CPCM Dielectric	-0.05794456Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-457.71813741	Eh
Nuclear Repulsion	298.01789888	Eh
Electronic Energy	-755.73603629	Eh
One Electron Energy	-1224.29744831	Eh
Two Electron Energy	468.56141202	Eh
Potential Energy	-912.59497550	Eh
Kinetic Energy	454.87683810	Eh
Virial Ratio	2.00624630

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.65982	-0.00677	-1.66659
y	1.45115	0.23937	1.69051
z	-1.00025	-0.11361	-1.11386
μ [Debye]			6.66515

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71813741	Eh
Dispersion correction	-0.00596004	Eh
Final Single Point Energy	-457.67621005	Eh
CPCM Dielectric	-0.05794456	Eh
Nuclear Repulsion	298.01789888	Eh

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