/9H2O/9Agua-solo/water CONF209

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF209_orca
O	-0.163364	-0.124961	-1.492490
H	-1.035244	0.177276	-1.843591
H	-0.326565	-0.958831	-1.016283
H	2.367222	-0.894761	1.115690
H	0.813380	-2.143740	0.430007
H	-2.394253	1.389124	-3.047357
O	2.152579	0.624966	2.025209
H	2.846267	1.189404	1.669235
O	-2.499415	2.673602	-0.172087
H	-1.701119	2.296868	0.251505
H	1.328898	0.961740	1.617117
H	-3.219953	2.416052	0.411419
O	-0.163707	-2.284282	0.320746
H	-0.290117	-3.231084	0.204753
O	2.425117	-1.681688	0.531993
H	2.552022	-1.300564	-0.359846
O	-2.550165	0.876800	-2.247763
H	-2.598618	1.548190	-1.531158
O	2.521105	-0.472544	-2.002600
H	1.561920	-0.287467	-1.966729
H	2.608114	-1.176634	-2.655584
O	-1.339204	-0.753095	2.255180
H	-0.730466	-0.784802	3.000260
H	-0.968129	-1.396533	1.613770
O	-0.267461	1.353735	0.848865
H	-0.135575	0.889288	-0.007307
H	-0.734542	0.680737	1.394862

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	0.974036
O1	H2	0.987316
H4	O15	0.981483
H5	O13	0.993171
H6	O17	0.962359
O7	H11	0.978982
O7	H8	0.962554
O9	H10	0.979099
O9	H12	0.962282
O13	H14	0.962220
O15	H16	0.978129
O17	H18	0.983176
O19	H20	0.977536
O19	H21	0.964210
O22	H24	0.981385
O22	H23	0.962659
O25	H26	0.982922
O25	H27	0.984481

Solvation input


CPCM Dielectric	-0.06957703Eh
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	-686.59038892	Eh
Nuclear Repulsion	595.44760706	Eh
Electronic Energy	-1282.03799599	Eh
One Electron Energy	-2132.99093406	Eh
Two Electron Energy	850.95293808	Eh
Potential Energy	-1368.85043135	Eh
Kinetic Energy	682.26004243	Eh
Virial Ratio	2.00634706

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.23949	-0.20226	-0.44176
y	-0.87465	0.00700	-0.86765
z	-0.71029	-0.05576	-0.76605
μ [Debye]			3.14894

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59038892	Eh
Dispersion correction	-0.01031373	Eh
Final Single Point Energy	-686.52084536	Eh
CPCM Dielectric	-0.06957703	Eh
Nuclear Repulsion	595.44760706	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF209_orca
O	-0.162200	-0.123737	-1.493264
H	-1.033611	0.178262	-1.845225
H	-0.325609	-0.958341	-1.018498
H	2.368463	-0.892543	1.112806
H	0.813476	-2.142509	0.430954
H	-2.394041	1.390452	-3.048671
O	2.154751	0.626299	2.026566
H	2.845666	1.192053	1.668546
O	-2.501489	2.672968	-0.171388
H	-1.703402	2.296119	0.252312
H	1.329731	0.959804	1.619211
H	-3.222695	2.415045	0.411030
O	-0.163153	-2.283260	0.320260
H	-0.288487	-3.229742	0.202011
O	2.426711	-1.680865	0.531552
H	2.553143	-1.302644	-0.361522
O	-2.550737	0.878716	-2.248995
H	-2.598760	1.549999	-1.532338
O	2.522961	-0.475264	-2.006399
H	1.565948	-0.284666	-1.966422
H	2.600290	-1.186259	-2.649988
O	-1.339497	-0.753862	2.256845
H	-0.732317	-0.786945	3.002959
H	-0.967631	-1.396347	1.615456
O	-0.268508	1.353692	0.850796
H	-0.134714	0.890811	-0.005615
H	-0.735552	0.679578	1.394864

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	0.973996
O1	H2	0.987136
H4	O15	0.981173
H5	O13	0.992909
H6	O17	0.962242
O7	H11	0.978684
O7	H8	0.962091
O9	H10	0.979020
O9	H12	0.962223
O13	H14	0.962039
O15	H16	0.978068
O17	H18	0.983120
O19	H20	0.976627
O19	H21	0.962133
O22	H24	0.981046
O22	H23	0.962522
O25	H26	0.982649
O25	H27	0.984159

Solvation input


CPCM Dielectric	-0.06967139Eh
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	-686.59032851	Eh
Nuclear Repulsion	595.25513836	Eh
Electronic Energy	-1281.84546688	Eh
One Electron Energy	-2132.58973937	Eh
Two Electron Energy	850.74427249	Eh
Potential Energy	-1368.86131844	Eh
Kinetic Energy	682.27098992	Eh
Virial Ratio	2.00633083

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.24786	-0.20075	-0.44861
y	-0.88001	0.00633	-0.87368
z	-0.70757	-0.05356	-0.76113
μ [Debye]			3.15827

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59032851	Eh
Dispersion correction	-0.01030826	Eh
Final Single Point Energy	-686.52088246	Eh
CPCM Dielectric	-0.06967139	Eh
Nuclear Repulsion	595.25513836	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF209_orca
O	-0.161047	-0.121142	-1.495324
H	-1.032055	0.180477	-1.847199
H	-0.324772	-0.955054	-1.019649
H	2.371210	-0.892381	1.112085
H	0.814151	-2.141185	0.427582
H	-2.393804	1.395669	-3.051286
O	2.157733	0.627893	2.027564
H	2.846655	1.195305	1.668933
O	-2.505750	2.671364	-0.170857
H	-1.708113	2.295067	0.253778
H	1.331806	0.961168	1.622965
H	-3.228065	2.413574	0.410164
O	-0.162355	-2.281695	0.319693
H	-0.286922	-3.227789	0.198395
O	2.429704	-1.680300	0.530935
H	2.557102	-1.302553	-0.361876
O	-2.551882	0.882543	-2.252903
H	-2.601108	1.551663	-1.534382
O	2.523952	-0.481288	-2.010412
H	1.567932	-0.290844	-1.971005
H	2.598250	-1.197933	-2.646374
O	-1.340166	-0.755066	2.260131
H	-0.734315	-0.789468	3.007163
H	-0.968262	-1.397082	1.618893
O	-0.270326	1.354473	0.853683
H	-0.135973	0.891312	-0.001964
H	-0.734835	0.680110	1.399163

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	0.973900
O1	H2	0.986633
H4	O15	0.980802
H5	O13	0.992445
H6	O17	0.962134
O7	H11	0.978227
O7	H8	0.961866
O9	H10	0.978846
O9	H12	0.962175
O13	H14	0.961938
O15	H16	0.977770
O17	H18	0.983065
O19	H20	0.975600
O19	H21	0.961014
O22	H24	0.980655
O22	H23	0.962443
O25	H26	0.982192
O25	H27	0.983912

Solvation input


CPCM Dielectric	-0.06974132Eh
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	-686.59019944	Eh
Nuclear Repulsion	594.88349136	Eh
Electronic Energy	-1281.47369080	Eh
One Electron Energy	-2131.84077699	Eh
Two Electron Energy	850.36708619	Eh
Potential Energy	-1368.86754036	Eh
Kinetic Energy	682.27734092	Eh
Virial Ratio	2.00632127

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.25041	-0.19837	-0.44878
y	-0.88522	0.00636	-0.87886
z	-0.69888	-0.05082	-0.74969
μ [Debye]			3.15002

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59019944	Eh
Dispersion correction	-0.0102941	Eh
Final Single Point Energy	-686.52090193	Eh
CPCM Dielectric	-0.06974132	Eh
Nuclear Repulsion	594.88349136	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF209_orca
O	-0.161047	-0.121142	-1.495324
H	-1.032055	0.180477	-1.847199
H	-0.324772	-0.955054	-1.019649
H	2.371210	-0.892381	1.112085
H	0.814151	-2.141185	0.427582
H	-2.393804	1.395669	-3.051286
O	2.157733	0.627893	2.027564
H	2.846655	1.195305	1.668933
O	-2.505750	2.671364	-0.170857
H	-1.708113	2.295067	0.253778
H	1.331806	0.961168	1.622965
H	-3.228065	2.413574	0.410164
O	-0.162355	-2.281695	0.319693
H	-0.286922	-3.227789	0.198395
O	2.429704	-1.680300	0.530935
H	2.557102	-1.302553	-0.361876
O	-2.551882	0.882543	-2.252903
H	-2.601108	1.551663	-1.534382
O	2.523952	-0.481288	-2.010412
H	1.567932	-0.290844	-1.971005
H	2.598250	-1.197933	-2.646374
O	-1.340166	-0.755066	2.260131
H	-0.734315	-0.789468	3.007163
H	-0.968262	-1.397082	1.618893
O	-0.270326	1.354473	0.853683
H	-0.135973	0.891312	-0.001964
H	-0.734835	0.680110	1.399163

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	0.973900
O1	H2	0.986633
H4	O15	0.980802
H5	O13	0.992445
H6	O17	0.962134
O7	H11	0.978227
O7	H8	0.961866
O9	H10	0.978846
O9	H12	0.962175
O13	H14	0.961938
O15	H16	0.977770
O17	H18	0.983065
O19	H20	0.975600
O19	H21	0.961014
O22	H24	0.980655
O22	H23	0.962443
O25	H26	0.982192
O25	H27	0.983912

Solvation input


CPCM Dielectric	-0.06974077Eh
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	-686.59017635	Eh
Nuclear Repulsion	594.88349136	Eh
Electronic Energy	-1281.47366771	Eh
One Electron Energy	-2131.83937570	Eh
Two Electron Energy	850.36570799	Eh
Potential Energy	-1368.86580827	Eh
Kinetic Energy	682.27563191	Eh
Virial Ratio	2.00632376

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.25041	-0.19825	-0.44866
y	-0.88522	0.00642	-0.87880
z	-0.69888	-0.05079	-0.74967
μ [Debye]			3.14978

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59017635	Eh
Dispersion correction	-0.0102941	Eh
Final Single Point Energy	-686.52087884	Eh
CPCM Dielectric	-0.06974077	Eh
Nuclear Repulsion	594.88349136	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/water CONF209_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497204
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