/9H2O/9Agua-solo/water CONF105

Title:	/9H2O/9Agua-solo/water CONF105_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497121
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF105_orca
O	1.566639	0.063082	1.934843
H	1.586245	-0.520981	1.138165
H	2.273339	-0.247915	2.509018
H	-1.062911	-3.056559	1.087009
H	-2.826173	-1.820004	-1.970513
H	-0.749078	0.660771	-1.148695
O	1.411205	-1.439211	-0.282506
H	0.820640	-2.142279	0.006486
O	-1.247395	1.774672	0.193343
H	-1.825368	2.521613	0.009769
H	0.839274	-0.863840	-0.836198
H	-0.346903	2.152389	0.347436
O	-1.923619	-2.102636	-1.793036
H	-1.892005	-2.245380	-0.818813
O	-1.801586	-2.468787	0.896191
H	-1.579068	-1.626893	1.360409
O	-0.330100	0.079336	-1.812745
H	-0.935833	-0.692823	-1.905151
O	1.329728	2.491957	0.548150
H	1.543534	1.711225	1.092445
H	1.636883	2.252640	-0.348219
O	-1.220274	-0.168106	2.203840
H	-0.248207	-0.163400	2.276144
H	-1.393956	0.536590	1.553286
O	2.038131	1.641869	-2.052989
H	1.256156	1.073129	-2.145263
H	2.752774	1.025431	-1.865133

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	0.988033
O1	H3	0.962196
H4	O15	0.963083
H5	O13	0.962280
H6	O17	0.977022
O7	H11	0.982208
O7	H8	0.962594
O9	H12	0.988585
O9	H10	0.962119
O13	H14	0.985132
O15	H16	0.986812
O17	H18	0.985739
O19	H21	0.977289
O19	H20	0.975455
O22	H24	0.974670
O22	H23	0.974764
O25	H27	0.962289
O25	H26	0.971321

Solvation input


CPCM Dielectric	-0.07657068Eh
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	-686.59068398	Eh
Nuclear Repulsion	609.80375476	Eh
Electronic Energy	-1296.39443874	Eh
One Electron Energy	-2161.09239354	Eh
Two Electron Energy	864.69795480	Eh
Potential Energy	-1368.85646765	Eh
Kinetic Energy	682.26578367	Eh
Virial Ratio	2.00633903

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.16970	0.05928	0.22898
y	-0.99104	-0.01916	-1.01020
z	0.55934	-0.00532	0.55403
μ [Debye]			2.98581

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59068398	Eh
Dispersion correction	-0.0108792	Eh
Final Single Point Energy	-686.52186929	Eh
CPCM Dielectric	-0.07657068	Eh
Nuclear Repulsion	609.80375476	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF105_orca
O	1.565240	0.064772	1.936059
H	1.586410	-0.517363	1.138089
H	2.272935	-0.245220	2.509523
H	-1.061814	-3.056635	1.082241
H	-2.829726	-1.810902	-1.961828
H	-0.750199	0.659244	-1.147979
O	1.413623	-1.435198	-0.281533
H	0.827538	-2.143696	0.003744
O	-1.246405	1.774153	0.191333
H	-1.824209	2.521427	0.008358
H	0.837927	-0.861870	-0.833227
H	-0.346306	2.151557	0.348237
O	-1.928360	-2.101366	-1.793346
H	-1.890511	-2.247940	-0.820019
O	-1.802505	-2.472085	0.896669
H	-1.578734	-1.629773	1.359456
O	-0.330814	0.077406	-1.811558
H	-0.936806	-0.694724	-1.905182
O	1.330525	2.492696	0.547055
H	1.542582	1.712471	1.092925
H	1.638269	2.251569	-0.348498
O	-1.221817	-0.169652	2.201971
H	-0.249819	-0.164153	2.275518
H	-1.395240	0.535077	1.551418
O	2.039756	1.640339	-2.052611
H	1.257209	1.072723	-2.145689
H	2.753320	1.023011	-1.863861

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	0.987970
O1	H3	0.962179
H4	O15	0.961644
H5	O13	0.961882
H6	O17	0.977116
O7	H11	0.982088
O7	H8	0.962729
O9	H12	0.988550
O9	H10	0.962162
O13	H14	0.985029
O15	H16	0.986780
O17	H18	0.985990
O19	H21	0.977171
O19	H20	0.975548
O22	H24	0.974647
O22	H23	0.974792
O25	H27	0.962234
O25	H26	0.971201

Solvation input


CPCM Dielectric	-0.07664668Eh
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	-686.59066124	Eh
Nuclear Repulsion	609.79908650	Eh
Electronic Energy	-1296.38974774	Eh
One Electron Energy	-2161.07295365	Eh
Two Electron Energy	864.68320591	Eh
Potential Energy	-1368.86077014	Eh
Kinetic Energy	682.27010890	Eh
Virial Ratio	2.00633261

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.17841	0.05984	0.23825
y	-0.98828	-0.01844	-1.00672
z	0.56197	-0.00681	0.55515
μ [Debye]			2.98425

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59066124	Eh
Dispersion correction	-0.01088041	Eh
Final Single Point Energy	-686.52186674	Eh
CPCM Dielectric	-0.07664668	Eh
Nuclear Repulsion	609.7990865	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF105_orca
O	1.564756	0.067162	1.936359
H	1.584656	-0.517211	1.139871
H	2.272270	-0.242163	2.510382
H	-1.058223	-3.057857	1.079120
H	-2.831551	-1.806939	-1.961721
H	-0.750316	0.659169	-1.146611
O	1.415942	-1.432214	-0.280962
H	0.831498	-2.142771	0.002545
O	-1.245803	1.773766	0.191279
H	-1.824232	2.520328	0.007374
H	0.839535	-0.860901	-0.834264
H	-0.345289	2.151836	0.343753
O	-1.931499	-2.100368	-1.791615
H	-1.896409	-2.243303	-0.817938
O	-1.801712	-2.475996	0.897102
H	-1.579149	-1.633356	1.359763
O	-0.331628	0.075918	-1.809546
H	-0.939019	-0.695166	-1.903257
O	1.331108	2.493146	0.547020
H	1.544104	1.712844	1.092366
H	1.638529	2.252748	-0.348849
O	-1.222659	-0.171761	2.200659
H	-0.250702	-0.165449	2.274436
H	-1.396403	0.532675	1.549945
O	2.041080	1.638877	-2.051806
H	1.258651	1.071353	-2.145295
H	2.754522	1.021470	-1.862863

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	0.988069
O1	H3	0.962164
H4	O15	0.961493
H5	O13	0.961837
H6	O17	0.977223
O7	H11	0.982236
O7	H8	0.962726
O9	H12	0.988489
O9	H10	0.962162
O13	H14	0.984738
O15	H16	0.986728
O17	H18	0.986041
O19	H21	0.977180
O19	H20	0.975521
O22	H24	0.974600
O22	H23	0.974773
O25	H27	0.962232
O25	H26	0.971092

Solvation input


CPCM Dielectric	-0.07667688Eh
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	-686.59065049	Eh
Nuclear Repulsion	609.81916042	Eh
Electronic Energy	-1296.40981091	Eh
One Electron Energy	-2161.11273946	Eh
Two Electron Energy	864.70292855	Eh
Potential Energy	-1368.86173455	Eh
Kinetic Energy	682.27108406	Eh
Virial Ratio	2.00633116

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.17755	0.06006	0.23760
y	-0.98198	-0.01835	-1.00033
z	0.55084	-0.00760	0.54324
μ [Debye]			2.95573

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59065049	Eh
Dispersion correction	-0.01088083	Eh
Final Single Point Energy	-686.521856	Eh
CPCM Dielectric	-0.07667688	Eh
Nuclear Repulsion	609.81916042	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF105_orca
O	1.563804	0.068241	1.936397
H	1.585913	-0.514454	1.138505
H	2.271421	-0.240599	2.510548
H	-1.057449	-3.060506	1.080068
H	-2.835670	-1.804646	-1.958153
H	-0.750000	0.659138	-1.145779
O	1.417352	-1.431337	-0.281402
H	0.832578	-2.140710	0.003972
O	-1.245445	1.773757	0.189797
H	-1.823477	2.520579	0.005853
H	0.840623	-0.859777	-0.834525
H	-0.345430	2.151678	0.345638
O	-1.934543	-2.097463	-1.791623
H	-1.897225	-2.245414	-0.818753
O	-1.800338	-2.477725	0.895510
H	-1.578977	-1.635178	1.358753
O	-0.331651	0.075430	-1.808572
H	-0.939518	-0.695221	-1.901925
O	1.331295	2.493621	0.546575
H	1.544060	1.713799	1.092737
H	1.639064	2.252393	-0.348993
O	-1.223565	-0.173095	2.199296
H	-0.251697	-0.166677	2.273727
H	-1.396860	0.531353	1.548522
O	2.042372	1.637840	-2.051601
H	1.259814	1.070562	-2.144971
H	2.755597	1.020223	-1.862369

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	0.988258
O1	H3	0.962161
H4	O15	0.962070
H5	O13	0.962031
H6	O17	0.977254
O7	H11	0.982467
O7	H8	0.962605
O9	H12	0.988503
O9	H10	0.962133
O13	H14	0.984763
O15	H16	0.986651
O17	H18	0.985961
O19	H21	0.977218
O19	H20	0.975543
O22	H24	0.974569
O22	H23	0.974735
O25	H27	0.962263
O25	H26	0.971040

Solvation input


CPCM Dielectric	-0.07660206Eh
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	-686.59066341	Eh
Nuclear Repulsion	609.83912567	Eh
Electronic Energy	-1296.42978908	Eh
One Electron Energy	-2161.15757095	Eh
Two Electron Energy	864.72778186	Eh
Potential Energy	-1368.86047515	Eh
Kinetic Energy	682.26981174	Eh
Virial Ratio	2.00633305

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.17830	0.05936	0.23765
y	-0.98384	-0.01872	-1.00256
z	0.56109	-0.00638	0.55471
μ [Debye]			2.97435

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59066341	Eh
Dispersion correction	-0.01088152	Eh
Final Single Point Energy	-686.52185915	Eh
CPCM Dielectric	-0.07660206	Eh
Nuclear Repulsion	609.83912567	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF105_orca
O	1.563804	0.068241	1.936397
H	1.585913	-0.514454	1.138505
H	2.271421	-0.240599	2.510548
H	-1.057449	-3.060506	1.080068
H	-2.835670	-1.804646	-1.958153
H	-0.750000	0.659138	-1.145779
O	1.417352	-1.431337	-0.281402
H	0.832578	-2.140710	0.003972
O	-1.245445	1.773757	0.189797
H	-1.823477	2.520579	0.005853
H	0.840623	-0.859777	-0.834525
H	-0.345430	2.151678	0.345638
O	-1.934543	-2.097463	-1.791623
H	-1.897225	-2.245414	-0.818753
O	-1.800338	-2.477725	0.895510
H	-1.578977	-1.635178	1.358753
O	-0.331651	0.075430	-1.808572
H	-0.939518	-0.695221	-1.901925
O	1.331295	2.493621	0.546575
H	1.544060	1.713799	1.092737
H	1.639064	2.252393	-0.348993
O	-1.223565	-0.173095	2.199296
H	-0.251697	-0.166677	2.273727
H	-1.396860	0.531353	1.548522
O	2.042372	1.637840	-2.051601
H	1.259814	1.070562	-2.144971
H	2.755597	1.020223	-1.862369

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	0.988258
O1	H3	0.962161
H4	O15	0.962070
H5	O13	0.962031
H6	O17	0.977254
O7	H11	0.982467
O7	H8	0.962605
O9	H12	0.988503
O9	H10	0.962133
O13	H14	0.984763
O15	H16	0.986651
O17	H18	0.985961
O19	H21	0.977218
O19	H20	0.975543
O22	H24	0.974569
O22	H23	0.974735
O25	H27	0.962263
O25	H26	0.971040

Solvation input


CPCM Dielectric	-0.07661008Eh
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	-686.59068151	Eh
Nuclear Repulsion	609.83912567	Eh
Electronic Energy	-1296.42980718	Eh
One Electron Energy	-2161.15757799	Eh
Two Electron Energy	864.72777081	Eh
Potential Energy	-1368.86051177	Eh
Kinetic Energy	682.26983026	Eh
Virial Ratio	2.00633305

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.17830	0.05913	0.23742
y	-0.98384	-0.01876	-1.00261
z	0.56109	-0.00621	0.55489
μ [Debye]			2.97454

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59068151	Eh
Dispersion correction	-0.01088152	Eh
Final Single Point Energy	-686.52187725	Eh
CPCM Dielectric	-0.07661008	Eh
Nuclear Repulsion	609.83912567	Eh

Report data

This HTML file

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

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