/9H2O/9Agua-solo/water CONF180

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF180_orca
O	-0.074354	-0.031400	-2.370465
H	-0.292095	-0.762275	-1.764828
H	0.895800	-0.117196	-2.506509
H	-2.041130	1.658261	-0.050873
H	2.961336	0.410824	-3.173100
H	-1.314121	-1.626948	0.283664
O	3.484083	0.142362	-0.104863
H	2.640404	0.093150	0.392790
O	-2.548888	-1.055645	1.312420
H	-1.990045	-0.830948	2.082043
H	3.961380	-0.654121	0.149288
H	-2.756743	-0.185410	0.910996
O	2.626641	-0.321423	-2.645718
H	2.957130	-0.144576	-1.735351
O	-2.968820	1.440090	0.176202
H	-3.386160	1.255127	-0.670428
O	-0.516315	-1.848015	-0.259333
H	-0.397823	-2.800083	-0.186285
O	1.033605	0.012815	1.135831
H	0.615537	0.777023	0.687204
H	0.629884	-0.752509	0.676738
O	-0.737816	-0.245412	3.309724
H	-1.070816	0.642323	3.475938
H	-0.047702	-0.119375	2.629562
O	-0.326408	1.825377	-0.461675
H	-0.223772	1.217852	-1.238685
H	0.030572	2.675989	-0.735798

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	0.983396
O1	H2	0.973851
H4	O15	0.979679
H5	O13	0.962465
H6	O17	0.990056
O7	H8	0.980752
O7	H11	0.962699
O9	H10	0.977299
O9	H12	0.980640
O13	H14	0.984513
O15	H16	0.961856
O17	H18	0.962190
O19	H20	0.979827
O19	H21	0.979529
O22	H23	0.962595
O22	H24	0.977120
O25	H26	0.991648
O25	H27	0.962351

Solvation input


CPCM Dielectric	-0.07253418Eh
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	-686.59080800	Eh
Nuclear Repulsion	595.20259461	Eh
Electronic Energy	-1281.79340261	Eh
One Electron Energy	-2132.36699718	Eh
Two Electron Energy	850.57359457	Eh
Potential Energy	-1368.86005164	Eh
Kinetic Energy	682.26924364	Eh
Virial Ratio	2.00633410

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.02229	0.19067	1.21296
y	0.74880	0.13241	0.88121
z	-0.79730	0.01783	-0.77947
μ [Debye]			4.29510

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.590808	Eh
Dispersion correction	-0.0102896	Eh
Final Single Point Energy	-686.52184469	Eh
CPCM Dielectric	-0.07253418	Eh
Nuclear Repulsion	595.20259461	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF180_orca
O	-0.072234	-0.033421	-2.368984
H	-0.288899	-0.763807	-1.762428
H	0.898350	-0.116840	-2.503872
H	-2.041925	1.657336	-0.052863
H	2.958035	0.424245	-3.167892
H	-1.315524	-1.626982	0.284844
O	3.482702	0.140292	-0.105741
H	2.638553	0.091126	0.391452
O	-2.549201	-1.055335	1.312202
H	-1.992060	-0.829329	2.082620
H	3.959120	-0.656188	0.148165
H	-2.755554	-0.185483	0.909622
O	2.630013	-0.317087	-2.650082
H	2.961579	-0.150783	-1.738305
O	-2.968817	1.440031	0.176742
H	-3.387468	1.256010	-0.669499
O	-0.517195	-1.849227	-0.256750
H	-0.399771	-2.801147	-0.183266
O	1.032707	0.011577	1.135361
H	0.615864	0.775509	0.685512
H	0.628392	-0.753161	0.676146
O	-0.739266	-0.243940	3.307542
H	-1.066319	0.644874	3.477285
H	-0.047314	-0.119116	2.629639
O	-0.327294	1.824749	-0.462584
H	-0.221589	1.216244	-1.239054
H	0.028474	2.675709	-0.737310

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	0.983457
O1	H2	0.973816
H4	O15	0.979321
H5	O13	0.961925
H6	O17	0.989973
O7	H8	0.980921
O7	H11	0.962197
O9	H10	0.977256
O9	H12	0.980456
O13	H14	0.984343
O15	H16	0.961902
O17	H18	0.961946
O19	H20	0.979650
O19	H21	0.979374
O22	H23	0.962168
O22	H24	0.976694
O25	H26	0.992148
O25	H27	0.962382

Solvation input


CPCM Dielectric	-0.07253530Eh
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	-686.59087478	Eh
Nuclear Repulsion	595.25577315	Eh
Electronic Energy	-1281.84664793	Eh
One Electron Energy	-2132.46855004	Eh
Two Electron Energy	850.62190211	Eh
Potential Energy	-1368.86788378	Eh
Kinetic Energy	682.27700900	Eh
Virial Ratio	2.00632275

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.02306	0.18906	1.21212
y	0.75157	0.13204	0.88361
z	-0.78626	0.01829	-0.76798
μ [Debye]			4.28335

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59087478	Eh
Dispersion correction	-0.01029157	Eh
Final Single Point Energy	-686.52189152	Eh
CPCM Dielectric	-0.0725353	Eh
Nuclear Repulsion	595.25577315	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF180_orca
O	-0.065304	-0.037023	-2.364847
H	-0.281788	-0.767328	-1.758165
H	0.905107	-0.120218	-2.501116
H	-2.042842	1.656168	-0.053725
H	2.952832	0.443224	-3.166862
H	-1.318151	-1.627661	0.289404
O	3.482264	0.133391	-0.104534
H	2.636232	0.084498	0.389947
O	-2.549744	-1.053852	1.312823
H	-1.992422	-0.826354	2.082832
H	3.953709	-0.666902	0.144575
H	-2.755484	-0.184083	0.910094
O	2.639877	-0.308227	-2.654990
H	2.962997	-0.138237	-1.741560
O	-2.969485	1.440496	0.177186
H	-3.387694	1.257192	-0.669508
O	-0.520389	-1.851683	-0.252448
H	-0.403209	-2.803235	-0.177206
O	1.032019	0.008025	1.133045
H	0.614784	0.771837	0.683872
H	0.624489	-0.755806	0.675216
O	-0.739190	-0.240597	3.306277
H	-1.061923	0.648963	3.477711
H	-0.048444	-0.117507	2.627541
O	-0.328121	1.823015	-0.464589
H	-0.222222	1.213465	-1.241119
H	0.025455	2.674295	-0.741322

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	0.983457
O1	H2	0.973793
H4	O15	0.979031
H5	O13	0.961578
H6	O17	0.990057
O7	H8	0.981159
O7	H11	0.961657
O9	H10	0.977383
O9	H12	0.980315
O13	H14	0.983696
O15	H16	0.961972
O17	H18	0.961688
O19	H20	0.979413
O19	H21	0.979350
O22	H23	0.961698
O22	H24	0.976199
O25	H26	0.992857
O25	H27	0.962432

Solvation input


CPCM Dielectric	-0.07259460Eh
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	-686.59092776	Eh
Nuclear Repulsion	595.29744558	Eh
Electronic Energy	-1281.88837335	Eh
One Electron Energy	-2132.53256861	Eh
Two Electron Energy	850.64419527	Eh
Potential Energy	-1368.87348200	Eh
Kinetic Energy	682.28255424	Eh
Virial Ratio	2.00631465

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.99681	0.18371	1.18052
y	0.76179	0.12957	0.89136
z	-0.78678	0.01791	-0.76887
μ [Debye]			4.23751

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59092776	Eh
Dispersion correction	-0.01029543	Eh
Final Single Point Energy	-686.52191043	Eh
CPCM Dielectric	-0.0725946	Eh
Nuclear Repulsion	595.29744558	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF180_orca
O	-0.065304	-0.037023	-2.364847
H	-0.281788	-0.767328	-1.758165
H	0.905107	-0.120218	-2.501116
H	-2.042842	1.656168	-0.053725
H	2.952832	0.443224	-3.166862
H	-1.318151	-1.627661	0.289404
O	3.482264	0.133391	-0.104534
H	2.636232	0.084498	0.389947
O	-2.549744	-1.053852	1.312823
H	-1.992422	-0.826354	2.082832
H	3.953709	-0.666902	0.144575
H	-2.755484	-0.184083	0.910094
O	2.639877	-0.308227	-2.654990
H	2.962997	-0.138237	-1.741560
O	-2.969485	1.440496	0.177186
H	-3.387694	1.257192	-0.669508
O	-0.520389	-1.851683	-0.252448
H	-0.403209	-2.803235	-0.177206
O	1.032019	0.008025	1.133045
H	0.614784	0.771837	0.683872
H	0.624489	-0.755806	0.675216
O	-0.739190	-0.240597	3.306277
H	-1.061923	0.648963	3.477711
H	-0.048444	-0.117507	2.627541
O	-0.328121	1.823015	-0.464589
H	-0.222222	1.213465	-1.241119
H	0.025455	2.674295	-0.741322

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	0.983457
O1	H2	0.973793
H4	O15	0.979031
H5	O13	0.961578
H6	O17	0.990057
O7	H8	0.981159
O7	H11	0.961657
O9	H10	0.977383
O9	H12	0.980315
O13	H14	0.983696
O15	H16	0.961972
O17	H18	0.961688
O19	H20	0.979413
O19	H21	0.979350
O22	H23	0.961698
O22	H24	0.976199
O25	H26	0.992857
O25	H27	0.962432

Solvation input


CPCM Dielectric	-0.07259405Eh
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	-686.59091687	Eh
Nuclear Repulsion	595.29744558	Eh
Electronic Energy	-1281.88836245	Eh
One Electron Energy	-2132.53196881	Eh
Two Electron Energy	850.64360636	Eh
Potential Energy	-1368.87274954	Eh
Kinetic Energy	682.28183267	Eh
Virial Ratio	2.00631570

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.99681	0.18378	1.18059
y	0.76179	0.12944	0.89123
z	-0.78678	0.01787	-0.76891
μ [Debye]			4.23751

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59091687	Eh
Dispersion correction	-0.01029543	Eh
Final Single Point Energy	-686.52189953	Eh
CPCM Dielectric	-0.07259405	Eh
Nuclear Repulsion	595.29744558	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/water CONF180_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497178
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