/6H2O/6Agua-solo/water CONF40_orca

Title:	/6H2O/6Agua-solo/water CONF40_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498775
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 )

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF40_orca
O	-1.339534	-2.041901	-0.936896
H	-1.076071	-1.744428	-0.035964
H	-2.235915	-1.712490	-1.047803
H	-1.272332	1.193398	1.459562
H	-0.570127	-1.880119	2.152358
H	0.893257	-0.900200	-2.754297
O	0.885162	1.423876	-0.781577
H	1.417800	2.074726	-1.249993
O	1.813274	0.140549	1.407675
H	1.633018	0.790536	2.092231
H	0.594552	0.764787	-1.463875
H	1.591680	0.611651	0.575043
O	-0.629441	-1.154798	1.521773
H	0.268618	-0.756123	1.502197
O	-1.080028	2.093435	1.173148
H	-0.440651	1.967629	0.451893
O	0.088764	-0.417109	-2.543080
H	-0.434061	-1.035107	-1.976152

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	0.984673
O1	H3	0.961411
H4	O15	0.963888
H5	O13	0.962936
H6	O17	0.961872
O7	H11	0.992161
O7	H8	0.962664
O9	H12	0.981996
O9	H10	0.961037
O13	H14	0.982769
O15	H16	0.972028
O17	H18	0.988269

Solvation input


CPCM Dielectric	-0.05672002Eh
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	-457.71153812	Eh
Nuclear Repulsion	290.88955208	Eh
Electronic Energy	-748.60109020	Eh
One Electron Energy	-1210.04126658	Eh
Two Electron Energy	461.44017638	Eh
Potential Energy	-912.58697876	Eh
Kinetic Energy	454.87544063	Eh
Virial Ratio	2.00623489

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.74361	0.13283	0.87644
y	-0.59418	-0.18444	-0.77862
z	0.01924	-0.15421	-0.13497
μ [Debye]			2.99953

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71153812	Eh
Dispersion correction	-0.00564539	Eh
Final Single Point Energy	-457.67314477	Eh
CPCM Dielectric	-0.05672002	Eh
Nuclear Repulsion	290.88955208	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF40_orca
O	-1.334235	-2.037465	-0.936114
H	-1.076921	-1.740912	-0.033424
H	-2.237820	-1.724463	-1.044753
H	-1.256369	1.196162	1.471933
H	-0.572087	-1.877504	2.157231
H	0.892845	-0.901878	-2.757561
O	0.882628	1.431272	-0.787155
H	1.424963	2.075031	-1.253027
O	1.802101	0.132627	1.406335
H	1.641943	0.783864	2.097069
H	0.592357	0.771641	-1.467679
H	1.584998	0.614176	0.577622
O	-0.630702	-1.155665	1.523824
H	0.267672	-0.760355	1.500044
O	-1.096087	2.091253	1.156377
H	-0.436656	1.965406	0.454644
O	0.091838	-0.414032	-2.542401
H	-0.432505	-1.030850	-1.976696

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	0.984380
O1	H3	0.962413
H4	O15	0.962525
H5	O13	0.962129
H6	O17	0.962237
O7	H11	0.991203
O7	H8	0.962076
O9	H12	0.982745
O9	H10	0.962743
O13	H14	0.981790
O15	H16	0.971142
O17	H18	0.987635

Solvation input


CPCM Dielectric	-0.05681437Eh
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	-457.71163938	Eh
Nuclear Repulsion	290.98529680	Eh
Electronic Energy	-748.69693618	Eh
One Electron Energy	-1210.25063281	Eh
Two Electron Energy	461.55369663	Eh
Potential Energy	-912.59241340	Eh
Kinetic Energy	454.88077402	Eh
Virial Ratio	2.00622331

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.80018	0.14207	0.94225
y	-0.60401	-0.18531	-0.78932
z	0.06964	-0.14882	-0.07917
μ [Debye]			3.13077

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71163938	Eh
Dispersion correction	-0.00564396	Eh
Final Single Point Energy	-457.6732322	Eh
CPCM Dielectric	-0.05681437	Eh
Nuclear Repulsion	290.9852968	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF40_orca
O	-1.326543	-2.034036	-0.934502
H	-1.073762	-1.737590	-0.030469
H	-2.237859	-1.739975	-1.039127
H	-1.245717	1.199534	1.480323
H	-0.575965	-1.874617	2.164898
H	0.891542	-0.901210	-2.762340
O	0.879980	1.442851	-0.793324
H	1.435229	2.078735	-1.254337
O	1.788948	0.121109	1.402707
H	1.650408	0.773297	2.099177
H	0.595130	0.780541	-1.472748
H	1.573464	0.611104	0.578210
O	-0.633524	-1.157023	1.527326
H	0.264193	-0.760176	1.503849
O	-1.093075	2.089876	1.153271
H	-0.448972	1.959832	0.440485
O	0.094301	-0.409078	-2.541750
H	-0.429822	-1.024865	-1.975374

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	0.984405
O1	H3	0.963284
H4	O15	0.960714
H5	O13	0.961640
H6	O17	0.962521
O7	H8	0.961864
O7	H11	0.990662
O9	H10	0.964164
O9	H12	0.983018
O13	H14	0.981802
O15	H16	0.969456
O17	H18	0.987259

Solvation input


CPCM Dielectric	-0.05666119Eh
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	-457.71173035	Eh
Nuclear Repulsion	291.12700045	Eh
Electronic Energy	-748.83873080	Eh
One Electron Energy	-1210.55730535	Eh
Two Electron Energy	461.71857454	Eh
Potential Energy	-912.59766220	Eh
Kinetic Energy	454.88593185	Eh
Virial Ratio	2.00621210

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.81379	0.15049	0.96429
y	-0.61827	-0.18334	-0.80161
z	0.08747	-0.14441	-0.05693
μ [Debye]			3.19061

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71173035	Eh
Dispersion correction	-0.00564414	Eh
Final Single Point Energy	-457.67329229	Eh
CPCM Dielectric	-0.05666119	Eh
Nuclear Repulsion	291.12700045	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF40_orca
O	-1.317332	-2.032108	-0.931220
H	-1.068676	-1.735899	-0.025589
H	-2.234369	-1.755051	-1.032843
H	-1.225656	1.201128	1.492302
H	-0.581221	-1.872063	2.174439
H	0.889504	-0.897734	-2.767304
O	0.878175	1.454408	-0.798572
H	1.446469	2.083145	-1.253855
O	1.776587	0.107251	1.396745
H	1.655504	0.758805	2.097167
H	0.597443	0.790872	-1.478366
H	1.561867	0.602979	0.576074
O	-0.638209	-1.157873	1.533023
H	0.259810	-0.758751	1.508981
O	-1.106398	2.088222	1.137807
H	-0.453328	1.962021	0.432340
O	0.095138	-0.403106	-2.541945
H	-0.427364	-1.017934	-1.972896

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	0.984752
O1	H3	0.963351
H4	O15	0.962717
H5	O13	0.961629
H6	O17	0.962528
O7	H8	0.962056
O7	H11	0.990561
O9	H10	0.964248
O9	H12	0.982523
O13	H14	0.983013
O15	H16	0.969593
O17	H18	0.987339

Solvation input


CPCM Dielectric	-0.05691990Eh
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	-457.71181981	Eh
Nuclear Repulsion	291.18076794	Eh
Electronic Energy	-748.89258775	Eh
One Electron Energy	-1210.68074393	Eh
Two Electron Energy	461.78815619	Eh
Potential Energy	-912.59448805	Eh
Kinetic Energy	454.88266824	Eh
Virial Ratio	2.00621952

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.86903	0.16262	1.03166
y	-0.62599	-0.18053	-0.80652
z	0.13216	-0.13801	-0.00585
μ [Debye]			3.32853

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71181981	Eh
Dispersion correction	-0.005644	Eh
Final Single Point Energy	-457.6733379	Eh
CPCM Dielectric	-0.0569199	Eh
Nuclear Repulsion	291.18076794	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF40_orca
O	-1.313968	-2.033514	-0.928199
H	-1.067186	-1.737485	-0.021761
H	-2.229487	-1.756069	-1.032179
H	-1.228104	1.199657	1.485101
H	-0.583442	-1.870867	2.177660
H	0.888917	-0.894034	-2.767681
O	0.879228	1.455293	-0.798268
H	1.447479	2.084330	-1.252809
O	1.775230	0.103961	1.393820
H	1.653332	0.753770	2.093857
H	0.595602	0.793926	-1.479233
H	1.562386	0.600042	0.573542
O	-0.640784	-1.156028	1.536623
H	0.259205	-0.759552	1.508321
O	-1.105261	2.087443	1.139091
H	-0.451931	1.965964	0.431926
O	0.093571	-0.401548	-2.542168
H	-0.426847	-1.016971	-1.971354

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	0.984969
O1	H3	0.962270
H4	O15	0.960717
H5	O13	0.961879
H6	O17	0.962275
O7	H8	0.961875
O7	H11	0.990739
O9	H10	0.962893
O9	H12	0.981965
O13	H14	0.983857
O15	H16	0.970402
O17	H18	0.987628

Solvation input


CPCM Dielectric	-0.05684710Eh
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	-457.71184720	Eh
Nuclear Repulsion	291.22967030	Eh
Electronic Energy	-748.94151750	Eh
One Electron Energy	-1210.77107156	Eh
Two Electron Energy	461.82955406	Eh
Potential Energy	-912.59997605	Eh
Kinetic Energy	454.88812885	Eh
Virial Ratio	2.00620750

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.86889	0.16339	1.03229
y	-0.62303	-0.17932	-0.80234
z	0.11952	-0.13815	-0.01863
μ [Debye]			3.32355

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.7118472	Eh
Dispersion correction	-0.00564595	Eh
Final Single Point Energy	-457.67335443	Eh
CPCM Dielectric	-0.0568471	Eh
Nuclear Repulsion	291.2296703	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF40_orca
O	-1.313968	-2.033514	-0.928199
H	-1.067186	-1.737485	-0.021761
H	-2.229487	-1.756069	-1.032179
H	-1.228104	1.199657	1.485101
H	-0.583442	-1.870867	2.177660
H	0.888917	-0.894034	-2.767681
O	0.879228	1.455293	-0.798268
H	1.447479	2.084330	-1.252809
O	1.775230	0.103961	1.393820
H	1.653332	0.753770	2.093857
H	0.595602	0.793926	-1.479233
H	1.562386	0.600042	0.573542
O	-0.640784	-1.156028	1.536623
H	0.259205	-0.759552	1.508321
O	-1.105261	2.087443	1.139091
H	-0.451931	1.965964	0.431926
O	0.093571	-0.401548	-2.542168
H	-0.426847	-1.016971	-1.971354

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	0.984969
O1	H3	0.962270
H4	O15	0.960717
H5	O13	0.961879
H6	O17	0.962275
O7	H8	0.961875
O7	H11	0.990739
O9	H10	0.962893
O9	H12	0.981965
O13	H14	0.983857
O15	H16	0.970402
O17	H18	0.987628

Solvation input


CPCM Dielectric	-0.05684794Eh
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	-457.71182558	Eh
Nuclear Repulsion	291.22967030	Eh
Electronic Energy	-748.94149588	Eh
One Electron Energy	-1210.77005260	Eh
Two Electron Energy	461.82855672	Eh
Potential Energy	-912.59854589	Eh
Kinetic Energy	454.88672031	Eh
Virial Ratio	2.00621057

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.86889	0.16333	1.03223
y	-0.62303	-0.17930	-0.80232
z	0.11952	-0.13804	-0.01852
μ [Debye]			3.32340

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71182558	Eh
Dispersion correction	-0.00564595	Eh
Final Single Point Energy	-457.67333281	Eh
CPCM Dielectric	-0.05684794	Eh
Nuclear Repulsion	291.2296703	Eh

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