/9H2O/9Agua-solo/water CONF192

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF192_orca
O	3.166313	-0.212777	0.577117
H	2.726009	0.324781	-0.128573
H	3.518159	-0.980765	0.116310
H	-0.510144	1.882954	0.667456
H	-0.780096	0.086430	-2.100616
H	0.010312	-2.288355	1.231405
O	1.883640	1.171826	-1.313891
H	1.277369	0.477112	-1.640471
O	-0.949316	0.802426	1.811209
H	-1.629315	0.234587	1.390980
H	1.278248	1.770784	-0.836026
H	-0.184008	0.201515	1.917313
O	-0.142863	-0.646591	-1.972748
H	-0.294561	-0.925080	-1.064187
O	-0.242455	2.491824	-0.076183
H	-0.325968	3.386041	0.267201
O	-0.674201	-2.883752	0.859120
H	-0.372341	-3.061537	-0.038349
O	-1.769100	1.585409	-2.158068
H	-1.282666	2.011844	-1.419351
H	-1.419271	2.013086	-2.949736
O	1.074167	-1.069571	1.948258
H	1.881209	-0.773789	1.448354
H	1.373459	-1.278628	2.838736
O	-2.675239	-1.017260	0.598598
H	-2.645103	-0.743003	-0.324737
H	-2.002909	-1.731252	0.663955

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	0.990371
O1	H3	0.962260
H4	O15	0.997687
H5	O13	0.979661
H6	O17	0.980638
O7	H11	0.976527
O7	H8	0.978185
O9	H10	0.980526
O9	H12	0.978799
O13	H14	0.962316
O15	H16	0.961515
O17	H18	0.963420
O19	H21	0.965415
O19	H20	0.981920
O22	H23	0.994338
O22	H24	0.962409
O25	H27	0.982896
O25	H26	0.963677

Solvation input


CPCM Dielectric	-0.08222013Eh
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	-686.58837315	Eh
Nuclear Repulsion	602.80886462	Eh
Electronic Energy	-1289.39723778	Eh
One Electron Energy	-2146.85782346	Eh
Two Electron Energy	857.46058568	Eh
Potential Energy	-1368.86234348	Eh
Kinetic Energy	682.27397033	Eh
Virial Ratio	2.00632356

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.06250	0.10349	1.16599
y	0.13622	-0.06287	0.07335
z	-0.42214	0.12964	-0.29250
μ [Debye]			3.06123

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.58837315	Eh
Dispersion correction	-0.0105672	Eh
Final Single Point Energy	-686.52265507	Eh
CPCM Dielectric	-0.08222013	Eh
Nuclear Repulsion	602.80886462	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF192_orca
O	3.167396	-0.213030	0.576253
H	2.726624	0.323791	-0.129954
H	3.521073	-0.980081	0.115184
H	-0.507169	1.886931	0.667240
H	-0.781633	0.082375	-2.093278
H	0.010024	-2.288451	1.231420
O	1.882473	1.172886	-1.314611
H	1.277822	0.477955	-1.643361
O	-0.950275	0.802598	1.810016
H	-1.630711	0.234472	1.392699
H	1.275742	1.768800	-0.836392
H	-0.186143	0.200475	1.917578
O	-0.140709	-0.649303	-1.969732
H	-0.289738	-0.932911	-1.061670
O	-0.242636	2.496961	-0.075735
H	-0.328169	3.391551	0.267478
O	-0.675406	-2.881524	0.857592
H	-0.374583	-3.062000	-0.038732
O	-1.768068	1.583684	-2.156278
H	-1.283400	2.009824	-1.416950
H	-1.422187	2.012541	-2.945826
O	1.074114	-1.069147	1.948676
H	1.880700	-0.773875	1.448150
H	1.374921	-1.280413	2.838032
O	-2.674988	-1.013304	0.593211
H	-2.638139	-0.741271	-0.329325
H	-2.007602	-1.731274	0.661401

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	0.990548
O1	H3	0.962309
H4	O15	0.997059
H5	O13	0.980510
H6	O17	0.980458
O7	H8	0.978064
O7	H11	0.975669
O9	H10	0.979752
O9	H12	0.978785
O13	H14	0.962922
O15	H16	0.961978
O17	H18	0.962529
O19	H21	0.962776
O19	H20	0.981379
O22	H23	0.994129
O22	H24	0.962326
O25	H27	0.982616
O25	H26	0.962514

Solvation input


CPCM Dielectric	-0.08204345Eh
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	-686.58835038	Eh
Nuclear Repulsion	602.85089657	Eh
Electronic Energy	-1289.43924696	Eh
One Electron Energy	-2146.94545077	Eh
Two Electron Energy	857.50620382	Eh
Potential Energy	-1368.87292021	Eh
Kinetic Energy	682.28456983	Eh
Virial Ratio	2.00630790

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.06012	0.10404	1.16416
y	0.11553	-0.06149	0.05404
z	-0.41209	0.12787	-0.28422
μ [Debye]			3.04908

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.58835038	Eh
Dispersion correction	-0.01056825	Eh
Final Single Point Energy	-686.52267003	Eh
CPCM Dielectric	-0.08204345	Eh
Nuclear Repulsion	602.85089657	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF192_orca
O	3.167396	-0.213030	0.576253
H	2.726624	0.323791	-0.129954
H	3.521073	-0.980081	0.115184
H	-0.507169	1.886931	0.667240
H	-0.781633	0.082375	-2.093278
H	0.010024	-2.288451	1.231420
O	1.882473	1.172886	-1.314611
H	1.277822	0.477955	-1.643361
O	-0.950275	0.802598	1.810016
H	-1.630711	0.234472	1.392699
H	1.275742	1.768800	-0.836392
H	-0.186143	0.200475	1.917578
O	-0.140709	-0.649303	-1.969732
H	-0.289738	-0.932911	-1.061670
O	-0.242636	2.496961	-0.075735
H	-0.328169	3.391551	0.267478
O	-0.675406	-2.881524	0.857592
H	-0.374583	-3.062000	-0.038732
O	-1.768068	1.583684	-2.156278
H	-1.283400	2.009824	-1.416950
H	-1.422187	2.012541	-2.945826
O	1.074114	-1.069147	1.948676
H	1.880700	-0.773875	1.448150
H	1.374921	-1.280413	2.838032
O	-2.674988	-1.013304	0.593211
H	-2.638139	-0.741271	-0.329325
H	-2.007602	-1.731274	0.661401

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	0.990548
O1	H3	0.962309
H4	O15	0.997059
H5	O13	0.980510
H6	O17	0.980458
O7	H8	0.978064
O7	H11	0.975669
O9	H10	0.979752
O9	H12	0.978785
O13	H14	0.962922
O15	H16	0.961978
O17	H18	0.962529
O19	H21	0.962776
O19	H20	0.981379
O22	H23	0.994129
O22	H24	0.962326
O25	H27	0.982616
O25	H26	0.962514

Solvation input


CPCM Dielectric	-0.08204368Eh
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	-686.58830078	Eh
Nuclear Repulsion	602.85089657	Eh
Electronic Energy	-1289.43919735	Eh
One Electron Energy	-2146.94260275	Eh
Two Electron Energy	857.50340540	Eh
Potential Energy	-1368.86950303	Eh
Kinetic Energy	682.28120226	Eh
Virial Ratio	2.00631279

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.06012	0.10390	1.16402
y	0.11553	-0.06144	0.05409
z	-0.41209	0.12757	-0.28452
μ [Debye]			3.04891

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.58830078	Eh
Dispersion correction	-0.01056825	Eh
Final Single Point Energy	-686.52262043	Eh
CPCM Dielectric	-0.08204368	Eh
Nuclear Repulsion	602.85089657	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/water CONF192_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497188
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 )

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