/9H2O/9Agua-solo/water CONF25

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF25_orca
O	0.166673	-1.381427	-2.079537
H	-0.048020	-0.466500	-2.339608
H	-0.435666	-1.567612	-1.336289
H	0.923280	-1.365253	2.385565
H	-0.446169	-1.940033	0.904375
H	-1.260918	1.548430	-2.090180
O	0.613150	0.220043	3.271166
H	1.409291	0.705079	3.029938
O	-2.632912	1.850415	-1.059123
H	-3.215356	1.102428	-1.223728
H	-0.055487	0.548174	2.639608
H	-2.184280	1.626316	-0.220155
O	-1.213741	-1.659868	0.348284
H	-1.952013	-2.215871	0.615613
O	1.024951	-2.133313	1.788656
H	1.598334	-1.798198	1.074683
O	-0.410302	1.334280	-2.537358
H	-0.398190	1.845724	-3.351854
O	2.251408	-0.898580	-0.414233
H	1.565680	-1.123206	-1.088757
H	3.099791	-1.078054	-0.830902
O	-1.053217	1.006527	1.111206
H	-0.226614	1.277599	0.647206
H	-1.185489	0.072541	0.847565
O	1.215091	1.703351	-0.282586
H	1.693035	0.853071	-0.274626
H	0.748783	1.697751	-1.138541

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	0.975101
O1	H3	0.974625
H4	O15	0.978036
H5	O13	0.988381
H6	O17	0.984569
O7	H11	0.976530
O7	H8	0.962960
O9	H10	0.962196
O9	H12	0.977424
O13	H14	0.962107
O15	H16	0.975104
O17	H18	0.961834
O19	H20	0.987756
O19	H21	0.962069
O22	H24	0.979455
O22	H23	0.985925
O25	H26	0.975433
O25	H27	0.974748

Solvation input


CPCM Dielectric	-0.07040397Eh
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	-686.59631394	Eh
Nuclear Repulsion	614.43925361	Eh
Electronic Energy	-1301.03556755	Eh
One Electron Energy	-2170.45182811	Eh
Two Electron Energy	869.41626056	Eh
Potential Energy	-1368.84234062	Eh
Kinetic Energy	682.24602668	Eh
Virial Ratio	2.00637642

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.24322	-0.14208	-0.38530
y	-0.30004	0.00933	-0.29071
z	-1.70055	-0.19710	-1.89764
μ [Debye]			4.97701

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59631394	Eh
Dispersion correction	-0.01106509	Eh
Final Single Point Energy	-686.52365243	Eh
CPCM Dielectric	-0.07040397	Eh
Nuclear Repulsion	614.43925361	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF25_orca
O	0.166948	-1.381554	-2.081743
H	-0.048403	-0.466649	-2.341144
H	-0.434888	-1.567656	-1.338094
H	0.919993	-1.365968	2.385756
H	-0.445590	-1.941440	0.905211
H	-1.260943	1.547669	-2.091672
O	0.609025	0.218986	3.272437
H	1.411042	0.700157	3.044116
O	-2.631924	1.850389	-1.059659
H	-3.216165	1.102946	-1.221835
H	-0.048139	0.553858	2.633703
H	-2.183293	1.627393	-0.219954
O	-1.211469	-1.660736	0.347342
H	-1.951777	-2.214473	0.614459
O	1.026363	-2.133444	1.788728
H	1.600316	-1.795800	1.076361
O	-0.410468	1.334343	-2.539741
H	-0.400881	1.844836	-3.354965
O	2.251395	-0.898471	-0.415942
H	1.566005	-1.126882	-1.089235
H	3.099977	-1.079428	-0.831866
O	-1.055851	1.007951	1.112477
H	-0.230495	1.277859	0.646135
H	-1.185515	0.072631	0.851940
O	1.214373	1.704305	-0.282179
H	1.692061	0.853854	-0.275201
H	0.749415	1.699098	-1.139151

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	0.975047
O1	H3	0.974605
H4	O15	0.978149
H5	O13	0.988222
H6	O17	0.984673
O7	H11	0.975697
O7	H8	0.962750
O9	H10	0.962450
O9	H12	0.977804
O13	H14	0.962306
O15	H16	0.975137
O17	H18	0.961917
O19	H20	0.987550
O19	H21	0.962200
O22	H24	0.979549
O22	H23	0.985666
O25	H26	0.975449
O25	H27	0.974994

Solvation input


CPCM Dielectric	-0.07044536Eh
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	-686.59626172	Eh
Nuclear Repulsion	614.27954848	Eh
Electronic Energy	-1300.87581021	Eh
One Electron Energy	-2170.13638247	Eh
Two Electron Energy	869.26057227	Eh
Potential Energy	-1368.84071157	Eh
Kinetic Energy	682.24444985	Eh
Virial Ratio	2.00637867

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.23644	-0.14230	-0.37874
y	-0.30093	0.00984	-0.29108
z	-1.68876	-0.19465	-1.88341
μ [Debye]			4.93882

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59626172	Eh
Dispersion correction	-0.01105729	Eh
Final Single Point Energy	-686.52365071	Eh
CPCM Dielectric	-0.07044536	Eh
Nuclear Repulsion	614.27954848	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF25_orca
O	0.166837	-1.382954	-2.084144
H	-0.048238	-0.468173	-2.344261
H	-0.435093	-1.567495	-1.340207
H	0.922277	-1.364267	2.386978
H	-0.443537	-1.942835	0.902752
H	-1.260876	1.547843	-2.093492
O	0.608085	0.218239	3.276573
H	1.409457	0.700570	3.050044
O	-2.630037	1.850866	-1.058742
H	-3.215525	1.104186	-1.220785
H	-0.048690	0.551179	2.637081
H	-2.181533	1.626628	-0.218927
O	-1.209980	-1.660302	0.346829
H	-1.950865	-2.213215	0.614283
O	1.026010	-2.132809	1.790897
H	1.599633	-1.797676	1.077058
O	-0.411538	1.333129	-2.543260
H	-0.403786	1.843081	-3.358931
O	2.251314	-0.900704	-0.416569
H	1.567311	-1.123526	-1.092827
H	3.100488	-1.081460	-0.831530
O	-1.056224	1.009788	1.116172
H	-0.232346	1.279526	0.647703
H	-1.186552	0.075646	0.851695
O	1.214261	1.704940	-0.282419
H	1.690825	0.853838	-0.276210
H	0.749448	1.699702	-1.139538

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	0.975060
O1	H3	0.974586
H4	O15	0.978126
H5	O13	0.988084
H6	O17	0.984768
O7	H11	0.975270
O7	H8	0.962370
O9	H10	0.962593
O9	H12	0.978125
O13	H14	0.962369
O15	H16	0.975153
O17	H18	0.961993
O19	H20	0.987337
O19	H21	0.962269
O22	H24	0.979569
O22	H23	0.985392
O25	H26	0.975462
O25	H27	0.975055

Solvation input


CPCM Dielectric	-0.07055064Eh
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	-686.59617214	Eh
Nuclear Repulsion	614.03667612	Eh
Electronic Energy	-1300.63284826	Eh
One Electron Energy	-2169.64840970	Eh
Two Electron Energy	869.01556144	Eh
Potential Energy	-1368.83981767	Eh
Kinetic Energy	682.24364554	Eh
Virial Ratio	2.00637972

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.23727	-0.14200	-0.37927
y	-0.29701	0.01125	-0.28576
z	-1.69784	-0.19276	-1.89060
μ [Debye]			4.95478

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59617214	Eh
Dispersion correction	-0.01104795	Eh
Final Single Point Energy	-686.52365354	Eh
CPCM Dielectric	-0.07055064	Eh
Nuclear Repulsion	614.03667612	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF25_orca
O	0.166837	-1.382954	-2.084144
H	-0.048238	-0.468173	-2.344261
H	-0.435093	-1.567495	-1.340207
H	0.922277	-1.364267	2.386978
H	-0.443537	-1.942835	0.902752
H	-1.260876	1.547843	-2.093492
O	0.608085	0.218239	3.276573
H	1.409457	0.700570	3.050044
O	-2.630037	1.850866	-1.058742
H	-3.215525	1.104186	-1.220785
H	-0.048690	0.551179	2.637081
H	-2.181533	1.626628	-0.218927
O	-1.209980	-1.660302	0.346829
H	-1.950865	-2.213215	0.614283
O	1.026010	-2.132809	1.790897
H	1.599633	-1.797676	1.077058
O	-0.411538	1.333129	-2.543260
H	-0.403786	1.843081	-3.358931
O	2.251314	-0.900704	-0.416569
H	1.567311	-1.123526	-1.092827
H	3.100488	-1.081460	-0.831530
O	-1.056224	1.009788	1.116172
H	-0.232346	1.279526	0.647703
H	-1.186552	0.075646	0.851695
O	1.214261	1.704940	-0.282419
H	1.690825	0.853838	-0.276210
H	0.749448	1.699702	-1.139538

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	0.975060
O1	H3	0.974586
H4	O15	0.978126
H5	O13	0.988084
H6	O17	0.984768
O7	H11	0.975270
O7	H8	0.962370
O9	H10	0.962593
O9	H12	0.978125
O13	H14	0.962369
O15	H16	0.975153
O17	H18	0.961993
O19	H20	0.987337
O19	H21	0.962269
O22	H24	0.979569
O22	H23	0.985392
O25	H26	0.975462
O25	H27	0.975055

Solvation input


CPCM Dielectric	-0.07052661Eh
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	-686.59618534	Eh
Nuclear Repulsion	614.03667612	Eh
Electronic Energy	-1300.63286146	Eh
One Electron Energy	-2169.64887224	Eh
Two Electron Energy	869.01601077	Eh
Potential Energy	-1368.84055414	Eh
Kinetic Energy	682.24436880	Eh
Virial Ratio	2.00637868

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.23727	-0.14183	-0.37910
y	-0.29701	0.01157	-0.28544
z	-1.69784	-0.19166	-1.88950
μ [Debye]			4.95189

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59618534	Eh
Dispersion correction	-0.01104795	Eh
Final Single Point Energy	-686.52366674	Eh
CPCM Dielectric	-0.07052661	Eh
Nuclear Repulsion	614.03667612	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/water CONF25_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497220
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