/9H2O/9Agua-solo/water CONF177

Title:	/9H2O/9Agua-solo/water CONF177_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497172
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18O9
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]

27
/9H2O/9Agua-solo/water CONF177_orca
O	0.097576	2.944063	0.752563
H	-0.497124	2.247139	1.095747
H	-0.284758	3.178028	-0.099193
H	-0.664334	-0.576315	-1.367892
H	-1.045309	-2.527091	-0.563657
H	-1.983749	0.652404	-0.170139
O	1.688287	-0.875900	0.806077
H	2.466099	-1.437078	0.732031
O	-1.634961	0.944560	1.513196
H	-2.402223	1.154420	2.054753
H	1.982938	0.039096	0.556524
H	-1.301255	0.062950	1.827343
O	-1.590107	-3.015120	0.076482
H	-1.120595	-3.845791	0.201796
O	0.084149	-1.203588	-1.490185
H	0.620549	-1.121288	-0.676350
O	-2.084574	0.432676	-1.121659
H	-2.786775	-0.225461	-1.140236
O	1.778890	0.741971	-2.674830
H	1.181552	0.031436	-2.373313
H	2.586136	0.281162	-2.923531
O	-0.651306	-1.426265	2.192669
H	0.242888	-1.268435	1.835233
H	-1.058524	-2.014942	1.525996
O	2.337013	1.555855	-0.044188
H	2.174588	1.365449	-0.989230
H	1.557199	2.077645	0.244153

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	0.962500
O1	H2	0.978339
H4	O15	0.984202
H5	O13	0.971985
H6	O17	0.981752
O7	H11	0.993133
O7	H8	0.961975
O9	H12	0.993622
O9	H10	0.962297
O13	H14	0.962372
O15	H16	0.978175
O17	H18	0.962588
O19	H21	0.962207
O19	H20	0.976005
O22	H24	0.978172
O22	H23	0.975835
O25	H27	0.981588
O25	H26	0.977620

Solvation input


CPCM Dielectric	-0.07605286Eh
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	-686.59006926	Eh
Nuclear Repulsion	604.09817104	Eh
Electronic Energy	-1290.68824030	Eh
One Electron Energy	-2150.02767612	Eh
Two Electron Energy	859.33943582	Eh
Potential Energy	-1368.86490848	Eh
Kinetic Energy	682.27483922	Eh
Virial Ratio	2.00632477

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.31849	-0.20668	-0.52517
y	-1.76725	-0.02596	-1.79321
z	-0.20827	0.12848	-0.07979
μ [Debye]			4.75376

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59006926	Eh
Dispersion correction	-0.01052804	Eh
Final Single Point Energy	-686.52205951	Eh
CPCM Dielectric	-0.07605286	Eh
Nuclear Repulsion	604.09817104	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF177_orca
O	0.099760	2.941041	0.754535
H	-0.498289	2.244885	1.093269
H	-0.285019	3.186442	-0.092648
H	-0.663829	-0.578039	-1.369103
H	-1.046103	-2.526976	-0.563619
H	-1.982488	0.652248	-0.171227
O	1.687992	-0.876912	0.805237
H	2.466782	-1.436985	0.733723
O	-1.635918	0.943702	1.511516
H	-2.403860	1.153355	2.052023
H	1.982016	0.038543	0.555875
H	-1.299789	0.064026	1.828919
O	-1.590160	-3.015950	0.076612
H	-1.117177	-3.843878	0.204672
O	0.084243	-1.206310	-1.489535
H	0.621165	-1.121750	-0.676240
O	-2.081995	0.431596	-1.122594
H	-2.787763	-0.222405	-1.141862
O	1.775497	0.741654	-2.674730
H	1.180918	0.028468	-2.373786
H	2.584887	0.284562	-2.923357
O	-0.651430	-1.425845	2.192782
H	0.242577	-1.267139	1.835203
H	-1.058750	-2.013442	1.525235
O	2.337184	1.554150	-0.045170
H	2.172337	1.364206	-0.989854
H	1.559483	2.078325	0.244283

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	0.962287
O1	H2	0.978282
H4	O15	0.984297
H5	O13	0.972106
H6	O17	0.981676
O7	H11	0.993322
O7	H8	0.961930
O9	H12	0.993759
O9	H10	0.962204
O13	H14	0.962069
O15	H16	0.978205
O17	H18	0.962391
O19	H21	0.962217
O19	H20	0.976077
O22	H24	0.978161
O22	H23	0.975858
O25	H27	0.981510
O25	H26	0.977589

Solvation input


CPCM Dielectric	-0.07592379Eh
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	-686.59006659	Eh
Nuclear Repulsion	604.20908468	Eh
Electronic Energy	-1290.79915127	Eh
One Electron Energy	-2150.25991978	Eh
Two Electron Energy	859.46076850	Eh
Potential Energy	-1368.86735125	Eh
Kinetic Energy	682.27728466	Eh
Virial Ratio	2.00632116

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.31900	-0.20690	-0.52590
y	-1.73947	-0.02360	-1.76307
z	-0.20460	0.12929	-0.07531
μ [Debye]			4.68041

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59006659	Eh
Dispersion correction	-0.01052946	Eh
Final Single Point Energy	-686.52201775	Eh
CPCM Dielectric	-0.07592379	Eh
Nuclear Repulsion	604.20908468	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF177_orca
O	0.098892	2.942883	0.755313
H	-0.496360	2.244906	1.095398
H	-0.284489	3.182135	-0.094129
H	-0.663836	-0.577936	-1.367404
H	-1.044341	-2.526926	-0.563179
H	-1.982007	0.652645	-0.171649
O	1.688010	-0.876871	0.805040
H	2.466307	-1.437571	0.732916
O	-1.635565	0.944304	1.511187
H	-2.403799	1.154317	2.051168
H	1.982561	0.038351	0.555398
H	-1.302506	0.062666	1.826301
O	-1.589252	-3.014618	0.077290
H	-1.118780	-3.844221	0.204009
O	0.084176	-1.205919	-1.489876
H	0.621700	-1.123454	-0.676702
O	-2.081948	0.432555	-1.123145
H	-2.786071	-0.223226	-1.142226
O	1.775633	0.742442	-2.674131
H	1.178566	0.031001	-2.373920
H	2.583454	0.282936	-2.923252
O	-0.650929	-1.424723	2.192957
H	0.243177	-1.266760	1.835330
H	-1.057767	-2.014159	1.526744
O	2.336535	1.554488	-0.044345
H	2.172911	1.364417	-0.989261
H	1.558000	2.077909	0.244341

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	0.962172
O1	H2	0.978343
H4	O15	0.984319
H5	O13	0.972097
H6	O17	0.981719
O7	H11	0.993334
O7	H8	0.961942
O9	H12	0.993736
O9	H10	0.962221
O13	H14	0.962103
O15	H16	0.978256
O17	H18	0.962394
O19	H21	0.962176
O19	H20	0.976096
O22	H24	0.978157
O22	H23	0.975846
O25	H27	0.981543
O25	H26	0.977633

Solvation input


CPCM Dielectric	-0.07601145Eh
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	-686.59007427	Eh
Nuclear Repulsion	604.23310174	Eh
Electronic Energy	-1290.82317601	Eh
One Electron Energy	-2150.30070905	Eh
Two Electron Energy	859.47753304	Eh
Potential Energy	-1368.86666773	Eh
Kinetic Energy	682.27659346	Eh
Virial Ratio	2.00632219

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.31995	-0.20641	-0.52636
y	-1.75799	-0.02497	-1.78297
z	-0.20867	0.12838	-0.08029
μ [Debye]			4.72970

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59007427	Eh
Dispersion correction	-0.01053136	Eh
Final Single Point Energy	-686.52201666	Eh
CPCM Dielectric	-0.07601145	Eh
Nuclear Repulsion	604.23310174	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF177_orca
O	0.099853	2.942311	0.756676
H	-0.497164	2.245759	1.096730
H	-0.283503	3.183407	-0.092362
H	-0.663978	-0.579103	-1.368574
H	-1.044449	-2.526513	-0.562631
H	-1.980923	0.652493	-0.172753
O	1.688057	-0.877215	0.804860
H	2.466378	-1.437899	0.732655
O	-1.636095	0.944196	1.509813
H	-2.404276	1.153737	2.050112
H	1.982552	0.038076	0.555274
H	-1.301081	0.063684	1.826123
O	-1.588897	-3.014841	0.077795
H	-1.116954	-3.843632	0.205206
O	0.084145	-1.207363	-1.489388
H	0.621087	-1.123565	-0.675936
O	-2.080753	0.432685	-1.124396
H	-2.785481	-0.222540	-1.143812
O	1.773270	0.742522	-2.674589
H	1.178623	0.029748	-2.372863
H	2.582323	0.285078	-2.923544
O	-0.650866	-1.424100	2.192997
H	0.243434	-1.267006	1.835390
H	-1.058419	-2.012660	1.526434
O	2.336327	1.553755	-0.044865
H	2.171264	1.364205	-0.989680
H	1.557796	2.076344	0.245508

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	0.962265
O1	H2	0.978392
H4	O15	0.984375
H5	O13	0.972128
H6	O17	0.981787
O7	H11	0.993367
O7	H8	0.961958
O9	H12	0.993775
O9	H10	0.962254
O13	H14	0.962215
O15	H16	0.978281
O17	H18	0.962465
O19	H21	0.962185
O19	H20	0.976059
O22	H24	0.978166
O22	H23	0.975876
O25	H27	0.981594
O25	H26	0.977676

Solvation input


CPCM Dielectric	-0.07601873Eh
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	-686.59010079	Eh
Nuclear Repulsion	604.27678991	Eh
Electronic Energy	-1290.86689070	Eh
One Electron Energy	-2150.38770876	Eh
Two Electron Energy	859.52081806	Eh
Potential Energy	-1368.86598215	Eh
Kinetic Energy	682.27588136	Eh
Virial Ratio	2.00632328

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.31867	-0.20627	-0.52494
y	-1.75153	-0.02389	-1.77542
z	-0.20520	0.12892	-0.07628
μ [Debye]			4.70988

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59010079	Eh
Dispersion correction	-0.01053295	Eh
Final Single Point Energy	-686.5220211	Eh
CPCM Dielectric	-0.07601873	Eh
Nuclear Repulsion	604.27678991	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF177_orca
O	0.099853	2.942311	0.756676
H	-0.497164	2.245759	1.096730
H	-0.283503	3.183407	-0.092362
H	-0.663978	-0.579103	-1.368574
H	-1.044449	-2.526513	-0.562631
H	-1.980923	0.652493	-0.172753
O	1.688057	-0.877215	0.804860
H	2.466378	-1.437899	0.732655
O	-1.636095	0.944196	1.509813
H	-2.404276	1.153737	2.050112
H	1.982552	0.038076	0.555274
H	-1.301081	0.063684	1.826123
O	-1.588897	-3.014841	0.077795
H	-1.116954	-3.843632	0.205206
O	0.084145	-1.207363	-1.489388
H	0.621087	-1.123565	-0.675936
O	-2.080753	0.432685	-1.124396
H	-2.785481	-0.222540	-1.143812
O	1.773270	0.742522	-2.674589
H	1.178623	0.029748	-2.372863
H	2.582323	0.285078	-2.923544
O	-0.650866	-1.424100	2.192997
H	0.243434	-1.267006	1.835390
H	-1.058419	-2.012660	1.526434
O	2.336327	1.553755	-0.044865
H	2.171264	1.364205	-0.989680
H	1.557796	2.076344	0.245508

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	0.962265
O1	H2	0.978392
H4	O15	0.984375
H5	O13	0.972128
H6	O17	0.981787
O7	H11	0.993367
O7	H8	0.961958
O9	H12	0.993775
O9	H10	0.962254
O13	H14	0.962215
O15	H16	0.978281
O17	H18	0.962465
O19	H21	0.962185
O19	H20	0.976059
O22	H24	0.978166
O22	H23	0.975876
O25	H27	0.981594
O25	H26	0.977676

Solvation input


CPCM Dielectric	-0.07601994Eh
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	-686.59012467	Eh
Nuclear Repulsion	604.27678991	Eh
Electronic Energy	-1290.86691459	Eh
One Electron Energy	-2150.38769626	Eh
Two Electron Energy	859.52078167	Eh
Potential Energy	-1368.86618398	Eh
Kinetic Energy	682.27605930	Eh
Virial Ratio	2.00632305

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.31867	-0.20626	-0.52493
y	-1.75153	-0.02393	-1.77546
z	-0.20520	0.12881	-0.07639
μ [Debye]			4.70998

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59012467	Eh
Dispersion correction	-0.01053295	Eh
Final Single Point Energy	-686.52204498	Eh
CPCM Dielectric	-0.07601994	Eh
Nuclear Repulsion	604.27678991	Eh

Report data

This HTML file

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results