/9H2O/9Agua-solo/water CONF185

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF185_orca
O	2.276059	-2.372550	-1.045802
H	2.193822	-2.687728	-1.951860
H	1.894638	-1.468423	-1.061731
H	-3.140322	1.808757	0.557014
H	-1.477548	-1.256052	0.443765
H	0.180813	-0.039579	-1.160557
O	-0.254196	2.854747	1.088254
H	0.030943	2.000011	1.456110
O	-1.606526	-0.245529	-1.114094
H	-2.117995	-0.516985	-1.882598
H	0.305697	2.964688	0.293687
H	-1.991957	0.614326	-0.811585
O	-1.195321	-1.665739	1.282030
H	-0.631563	-2.419595	0.999243
O	-2.534362	2.067818	-0.143607
H	-1.729730	2.391509	0.328416
O	1.123390	0.112253	-0.934552
H	1.099559	0.177125	0.043867
O	0.608601	0.249904	1.792529
H	-0.057058	-0.478979	1.711304
H	1.268332	-0.054760	2.422678
O	0.396771	-3.710321	0.392464
H	1.088250	-3.243216	-0.129901
H	0.868628	-4.080236	1.145481
O	1.279620	2.872160	-1.264474
H	0.621285	3.095558	-1.929662
H	1.286305	1.893778	-1.249387

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	0.962830
O1	H3	0.981418
H4	O15	0.961858
H5	O13	0.974774
H6	O17	0.981113
O7	H11	0.978215
O7	H8	0.973240
O9	H10	0.962230
O9	H12	0.989656
O13	H14	0.982899
O15	H16	0.987428
O17	H18	0.980857
O19	H21	0.961849
O19	H20	0.990439
O22	H23	0.984477
O22	H24	0.962559
O25	H27	0.978521
O25	H26	0.962178

Solvation input


CPCM Dielectric	-0.07260748Eh
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	-686.59106727	Eh
Nuclear Repulsion	596.22882127	Eh
Electronic Energy	-1282.81988854	Eh
One Electron Energy	-2134.42186966	Eh
Two Electron Energy	851.60198112	Eh
Potential Energy	-1368.86358049	Eh
Kinetic Energy	682.27251322	Eh
Virial Ratio	2.00632966

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.41283	0.03489	-0.37794
y	-1.35282	-0.04672	-1.39955
z	-0.73349	-0.14765	-0.88114
μ [Debye]			4.31205

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59106727	Eh
Dispersion correction	-0.01032864	Eh
Final Single Point Energy	-686.52187139	Eh
CPCM Dielectric	-0.07260748	Eh
Nuclear Repulsion	596.22882127	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF185_orca
O	2.275071	-2.373021	-1.046236
H	2.188421	-2.688013	-1.951147
H	1.893923	-1.468709	-1.060778
H	-3.138093	1.807878	0.557736
H	-1.474925	-1.255288	0.439899
H	0.181912	-0.038391	-1.161164
O	-0.253956	2.854902	1.088665
H	0.031245	2.000345	1.456907
O	-1.605596	-0.243154	-1.117487
H	-2.117844	-0.513688	-1.885530
H	0.305562	2.963364	0.293874
H	-1.993149	0.614638	-0.811637
O	-1.195355	-1.666096	1.278536
H	-0.630201	-2.419162	0.996630
O	-2.532837	2.068688	-0.143299
H	-1.728131	2.391749	0.328740
O	1.124026	0.112433	-0.933690
H	1.098174	0.176351	0.044622
O	0.608269	0.248890	1.792995
H	-0.057635	-0.480101	1.710695
H	1.269096	-0.057883	2.421071
O	0.398898	-3.713482	0.395481
H	1.087908	-3.246000	-0.129540
H	0.871670	-4.072565	1.152239
O	1.277625	2.872124	-1.264674
H	0.616619	3.093248	-1.927682
H	1.285438	1.893897	-1.248212

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	0.962077
O1	H3	0.981461
H4	O15	0.962189
H5	O13	0.974800
H6	O17	0.980852
O7	H11	0.978017
O7	H8	0.973247
O9	H10	0.962017
O9	H12	0.989722
O13	H14	0.982842
O15	H16	0.987290
O17	H18	0.980739
O19	H21	0.961916
O19	H20	0.990772
O22	H23	0.984338
O22	H24	0.961840
O25	H27	0.978397
O25	H26	0.961979

Solvation input


CPCM Dielectric	-0.07274270Eh
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	-686.59108521	Eh
Nuclear Repulsion	596.25846120	Eh
Electronic Energy	-1282.84954641	Eh
One Electron Energy	-2134.46036184	Eh
Two Electron Energy	851.61081543	Eh
Potential Energy	-1368.86870010	Eh
Kinetic Energy	682.27761489	Eh
Virial Ratio	2.00632216

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.41809	0.03451	-0.38358
y	-1.34917	-0.04548	-1.39465
z	-0.72736	-0.14655	-0.87391
μ [Debye]			4.29549

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59108521	Eh
Dispersion correction	-0.01033272	Eh
Final Single Point Energy	-686.52189223	Eh
CPCM Dielectric	-0.0727427	Eh
Nuclear Repulsion	596.2584612	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF185_orca
O	2.272749	-2.373580	-1.048492
H	2.174846	-2.690483	-1.950745
H	1.890874	-1.469521	-1.060977
H	-3.132707	1.804118	0.560632
H	-1.471804	-1.254654	0.430355
H	0.183458	-0.037682	-1.161106
O	-0.253752	2.854763	1.091287
H	0.032094	2.000069	1.458521
O	-1.605605	-0.238306	-1.124043
H	-2.118065	-0.504896	-1.893047
H	0.305091	2.962446	0.296108
H	-1.986821	0.623106	-0.820062
O	-1.194265	-1.665431	1.269717
H	-0.630631	-2.420042	0.989651
O	-2.530168	2.069843	-0.141439
H	-1.725293	2.392958	0.330269
O	1.125057	0.112221	-0.932512
H	1.097119	0.175983	0.045720
O	0.609051	0.245510	1.792601
H	-0.057532	-0.483245	1.708374
H	1.271287	-0.065356	2.417351
O	0.405702	-3.718023	0.403793
H	1.093913	-3.248625	-0.119607
H	0.875506	-4.061276	1.168929
O	1.270168	2.871089	-1.263749
H	0.604857	3.088944	-1.923272
H	1.280989	1.893046	-1.247295

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	0.961287
O1	H3	0.981482
H4	O15	0.962583
H5	O13	0.974830
H6	O17	0.980477
O7	H11	0.977860
O7	H8	0.973176
O9	H10	0.961797
O9	H12	0.989829
O13	H14	0.982628
O15	H16	0.987287
O17	H18	0.980706
O19	H21	0.962033
O19	H20	0.991217
O22	H23	0.983827
O22	H24	0.961234
O25	H27	0.978241
O25	H26	0.961806

Solvation input


CPCM Dielectric	-0.07286103Eh
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	-686.59112597	Eh
Nuclear Repulsion	596.40259872	Eh
Electronic Energy	-1282.99372469	Eh
One Electron Energy	-2134.71989865	Eh
Two Electron Energy	851.72617396	Eh
Potential Energy	-1368.87456697	Eh
Kinetic Energy	682.28344099	Eh
Virial Ratio	2.00631363

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.42508	0.03335	-0.39173
y	-1.34117	-0.04355	-1.38472
z	-0.71960	-0.14474	-0.86433
μ [Debye]			4.26686

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59112597	Eh
Dispersion correction	-0.01034273	Eh
Final Single Point Energy	-686.52190919	Eh
CPCM Dielectric	-0.07286103	Eh
Nuclear Repulsion	596.40259872	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF185_orca
O	2.272749	-2.373580	-1.048492
H	2.174846	-2.690483	-1.950745
H	1.890874	-1.469521	-1.060977
H	-3.132707	1.804118	0.560632
H	-1.471804	-1.254654	0.430355
H	0.183458	-0.037682	-1.161106
O	-0.253752	2.854763	1.091287
H	0.032094	2.000069	1.458521
O	-1.605605	-0.238306	-1.124043
H	-2.118065	-0.504896	-1.893047
H	0.305091	2.962446	0.296108
H	-1.986821	0.623106	-0.820062
O	-1.194265	-1.665431	1.269717
H	-0.630631	-2.420042	0.989651
O	-2.530168	2.069843	-0.141439
H	-1.725293	2.392958	0.330269
O	1.125057	0.112221	-0.932512
H	1.097119	0.175983	0.045720
O	0.609051	0.245510	1.792601
H	-0.057532	-0.483245	1.708374
H	1.271287	-0.065356	2.417351
O	0.405702	-3.718023	0.403793
H	1.093913	-3.248625	-0.119607
H	0.875506	-4.061276	1.168929
O	1.270168	2.871089	-1.263749
H	0.604857	3.088944	-1.923272
H	1.280989	1.893046	-1.247295

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	0.961287
O1	H3	0.981482
H4	O15	0.962583
H5	O13	0.974830
H6	O17	0.980477
O7	H11	0.977860
O7	H8	0.973176
O9	H10	0.961797
O9	H12	0.989829
O13	H14	0.982628
O15	H16	0.987287
O17	H18	0.980706
O19	H21	0.962033
O19	H20	0.991217
O22	H23	0.983827
O22	H24	0.961234
O25	H27	0.978241
O25	H26	0.961806

Solvation input


CPCM Dielectric	-0.07285970Eh
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	-686.59111144	Eh
Nuclear Repulsion	596.40259872	Eh
Electronic Energy	-1282.99371016	Eh
One Electron Energy	-2134.71908853	Eh
Two Electron Energy	851.72537837	Eh
Potential Energy	-1368.87359541	Eh
Kinetic Energy	682.28248396	Eh
Virial Ratio	2.00631502

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.42508	0.03349	-0.39159
y	-1.34117	-0.04360	-1.38477
z	-0.71960	-0.14481	-0.86441
μ [Debye]			4.26699

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59111144	Eh
Dispersion correction	-0.01034273	Eh
Final Single Point Energy	-686.52189466	Eh
CPCM Dielectric	-0.0728597	Eh
Nuclear Repulsion	596.40259872	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/water CONF185_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497180
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 )

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