/9H2O/9Agua-solo/water CONF52

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF52_orca
O	1.445871	-0.269375	1.723597
H	1.936655	0.266193	1.058704
H	2.051880	-0.390081	2.461631
H	-3.300068	-0.086646	0.390089
H	-1.349866	-1.451172	1.013888
H	1.319077	-0.743249	-1.308229
O	2.641219	1.409960	-0.046828
H	2.823645	0.976211	-0.886182
O	0.225436	2.671361	-0.321255
H	-0.133606	2.381580	0.554118
H	1.837631	1.946711	-0.212364
H	0.141475	3.629971	-0.340207
O	-0.670492	-2.109889	1.259925
H	0.130507	-1.573467	1.393906
O	-2.341496	-0.063434	0.465944
H	-1.995307	0.220106	-0.419629
O	0.817021	-1.029027	-2.080021
H	0.408312	-1.880095	-1.794015
O	-1.229709	0.780476	-1.810760
H	-0.764202	1.539863	-1.414673
H	-0.519069	0.117995	-1.959853
O	-0.356691	-3.279022	-1.138541
H	-0.472144	-2.907345	-0.229909
H	-1.239039	-3.249072	-1.522117
O	-0.671897	1.592987	1.980951
H	0.068107	0.959966	2.047707
H	-1.383342	1.067680	1.568540

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	0.984776
O1	H3	0.962554
H4	O15	0.961849
H5	O13	0.977748
H6	O17	0.964050
O7	H11	0.980437
O7	H8	0.962254
O9	H10	0.989526
O9	H12	0.962466
O13	H14	0.973293
O15	H16	0.992210
O17	H18	0.986488
O19	H20	0.974808
O19	H21	0.982914
O22	H23	0.988476
O22	H24	0.962583
O25	H27	0.975799
O25	H26	0.976103

Solvation input


CPCM Dielectric	-0.07488044Eh
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	-686.59277925	Eh
Nuclear Repulsion	610.85300459	Eh
Electronic Energy	-1297.44578385	Eh
One Electron Energy	-2163.19682418	Eh
Two Electron Energy	865.75104033	Eh
Potential Energy	-1368.85775236	Eh
Kinetic Energy	682.26497310	Eh
Virial Ratio	2.00634329

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.13141	0.13124	-0.00017
y	1.17951	0.22646	1.40598
z	0.27916	0.09427	0.37343
μ [Debye]			3.69761

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59277925	Eh
Dispersion correction	-0.01078881	Eh
Final Single Point Energy	-686.52317364	Eh
CPCM Dielectric	-0.07488044	Eh
Nuclear Repulsion	610.85300459	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF52_orca
O	1.447371	-0.269733	1.724799
H	1.938526	0.266519	1.060490
H	2.052734	-0.390562	2.462560
H	-3.300966	-0.086453	0.391986
H	-1.350225	-1.452192	1.012407
H	1.320178	-0.740709	-1.313191
O	2.642322	1.411862	-0.044797
H	2.829975	0.979330	-0.883563
O	0.225622	2.671020	-0.322103
H	-0.132276	2.381688	0.553569
H	1.837440	1.945827	-0.214067
H	0.143619	3.629775	-0.340116
O	-0.670671	-2.110120	1.260183
H	0.129888	-1.572911	1.392632
O	-2.342143	-0.064176	0.465888
H	-1.997901	0.220591	-0.419699
O	0.815144	-1.029253	-2.080241
H	0.408779	-1.878855	-1.789523
O	-1.232099	0.781299	-1.812404
H	-0.765942	1.539910	-1.415832
H	-0.521783	0.118550	-1.961039
O	-0.356699	-3.280342	-1.137681
H	-0.475917	-2.908929	-0.229623
H	-1.237980	-3.253310	-1.523512
O	-0.672268	1.592802	1.981230
H	0.068051	0.960488	2.048100
H	-1.382873	1.067068	1.567958

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	0.984940
O1	H3	0.961954
H4	O15	0.961925
H5	O13	0.977781
H6	O17	0.962644
O7	H11	0.980615
O7	H8	0.962199
O9	H10	0.989245
O9	H12	0.962424
O13	H14	0.973155
O15	H16	0.991897
O17	H18	0.985633
O19	H20	0.974711
O19	H21	0.982791
O22	H23	0.988296
O22	H24	0.962420
O25	H27	0.975781
O25	H26	0.975892

Solvation input


CPCM Dielectric	-0.07492992Eh
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	-686.59267398	Eh
Nuclear Repulsion	610.68947296	Eh
Electronic Energy	-1297.28214694	Eh
One Electron Energy	-2162.87061656	Eh
Two Electron Energy	865.58846961	Eh
Potential Energy	-1368.86378504	Eh
Kinetic Energy	682.27111106	Eh
Virial Ratio	2.00633408

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.12471	0.13007	0.00535
y	1.18121	0.22754	1.40875
z	0.27450	0.09402	0.36853
μ [Debye]			3.70128

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59267398	Eh
Dispersion correction	-0.01078093	Eh
Final Single Point Energy	-686.52314514	Eh
CPCM Dielectric	-0.07492992	Eh
Nuclear Repulsion	610.68947296	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF52_orca
O	1.450409	-0.270397	1.726440
H	1.942068	0.267093	1.063362
H	2.054751	-0.391199	2.464456
H	-3.302957	-0.086058	0.394141
H	-1.351522	-1.452054	1.012269
H	1.319664	-0.738693	-1.315792
O	2.646723	1.413832	-0.041337
H	2.834077	0.983530	-0.881220
O	0.228369	2.669491	-0.324513
H	-0.132524	2.380769	0.549629
H	1.841913	1.948707	-0.209412
H	0.147582	3.628349	-0.342060
O	-0.672197	-2.110788	1.258527
H	0.127988	-1.573773	1.393092
O	-2.343935	-0.064186	0.466421
H	-2.001439	0.218667	-0.419877
O	0.813858	-1.028042	-2.080578
H	0.405922	-1.875563	-1.789022
O	-1.236859	0.782771	-1.815794
H	-0.770316	1.540813	-1.418931
H	-0.526345	0.120478	-1.964082
O	-0.356224	-3.283751	-1.138167
H	-0.473274	-2.912314	-0.230051
H	-1.238432	-3.258713	-1.521608
O	-0.672310	1.592876	1.981141
H	0.067564	0.960673	2.049320
H	-1.382646	1.066666	1.568057

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	0.985036
O1	H3	0.961504
H4	O15	0.961991
H5	O13	0.977781
H6	O17	0.961489
O7	H11	0.980846
O7	H8	0.962115
O9	H10	0.988801
O9	H12	0.962415
O13	H14	0.973031
O15	H16	0.991380
O17	H18	0.984738
O19	H20	0.974572
O19	H21	0.982574
O22	H23	0.988100
O22	H24	0.962260
O25	H27	0.975763
O25	H26	0.975573

Solvation input


CPCM Dielectric	-0.07492160Eh
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	-686.59253512	Eh
Nuclear Repulsion	610.32307716	Eh
Electronic Energy	-1296.91561228	Eh
One Electron Energy	-2162.13722845	Eh
Two Electron Energy	865.22161617	Eh
Potential Energy	-1368.86741134	Eh
Kinetic Energy	682.27487622	Eh
Virial Ratio	2.00632833

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.12784	0.12688	-0.00096
y	1.18509	0.22905	1.41414
z	0.28133	0.09378	0.37511
μ [Debye]			3.71877

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59253512	Eh
Dispersion correction	-0.01076597	Eh
Final Single Point Energy	-686.52315295	Eh
CPCM Dielectric	-0.0749216	Eh
Nuclear Repulsion	610.32307716	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF52_orca
O	1.450409	-0.270397	1.726440
H	1.942068	0.267093	1.063362
H	2.054751	-0.391199	2.464456
H	-3.302957	-0.086058	0.394141
H	-1.351522	-1.452054	1.012269
H	1.319664	-0.738693	-1.315792
O	2.646723	1.413832	-0.041337
H	2.834077	0.983530	-0.881220
O	0.228369	2.669491	-0.324513
H	-0.132524	2.380769	0.549629
H	1.841913	1.948707	-0.209412
H	0.147582	3.628349	-0.342060
O	-0.672197	-2.110788	1.258527
H	0.127988	-1.573773	1.393092
O	-2.343935	-0.064186	0.466421
H	-2.001439	0.218667	-0.419877
O	0.813858	-1.028042	-2.080578
H	0.405922	-1.875563	-1.789022
O	-1.236859	0.782771	-1.815794
H	-0.770316	1.540813	-1.418931
H	-0.526345	0.120478	-1.964082
O	-0.356224	-3.283751	-1.138167
H	-0.473274	-2.912314	-0.230051
H	-1.238432	-3.258713	-1.521608
O	-0.672310	1.592876	1.981141
H	0.067564	0.960673	2.049320
H	-1.382646	1.066666	1.568057

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	0.985036
O1	H3	0.961504
H4	O15	0.961991
H5	O13	0.977781
H6	O17	0.961489
O7	H11	0.980846
O7	H8	0.962115
O9	H10	0.988801
O9	H12	0.962415
O13	H14	0.973031
O15	H16	0.991380
O17	H18	0.984738
O19	H20	0.974572
O19	H21	0.982574
O22	H23	0.988100
O22	H24	0.962260
O25	H27	0.975763
O25	H26	0.975573

Solvation input


CPCM Dielectric	-0.07492174Eh
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	-686.59252197	Eh
Nuclear Repulsion	610.32307716	Eh
Electronic Energy	-1296.91559913	Eh
One Electron Energy	-2162.13636599	Eh
Two Electron Energy	865.22076687	Eh
Potential Energy	-1368.86638545	Eh
Kinetic Energy	682.27386348	Eh
Virial Ratio	2.00632980

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.12784	0.12687	-0.00097
y	1.18509	0.22904	1.41413
z	0.28133	0.09382	0.37515
μ [Debye]			3.71877

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59252197	Eh
Dispersion correction	-0.01076597	Eh
Final Single Point Energy	-686.5231398	Eh
CPCM Dielectric	-0.07492174	Eh
Nuclear Repulsion	610.32307716	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/water CONF52_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497244
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