/9H2O/9Agua-solo/water CONF80

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF80_orca
O	1.612195	-2.244850	-1.845052
H	2.463440	-2.190333	-2.290359
H	1.080874	-1.526450	-2.245008
H	-1.707178	-2.199651	-1.418567
H	-0.334933	-1.639413	2.819544
H	0.488479	0.570358	-2.047500
O	1.212423	1.509556	-0.873897
H	1.562408	0.771705	-0.325891
O	0.446378	1.629976	2.897068
H	1.341815	1.743185	2.561668
H	0.452845	1.859198	-0.368767
H	0.267529	0.673203	2.774671
O	-0.126586	-0.952245	2.179676
H	-0.968817	-0.757261	1.690114
O	-2.094572	-1.342363	-1.624447
H	-1.363472	-0.847006	-2.051505
O	0.088193	-0.098922	-2.663646
H	0.150462	0.269163	-3.550409
O	2.069722	-0.730914	0.475049
H	1.930977	-1.330366	-0.284012
H	1.316953	-0.899208	1.071323
O	-0.956977	2.296788	0.677662
H	-0.485528	2.168556	1.533927
H	-1.287781	3.200334	0.686502
O	-2.297218	-0.192185	0.844566
H	-1.998287	0.726046	0.722101
H	-2.238997	-0.598628	-0.048543

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	0.962231
O1	H3	0.978961
H4	O15	0.963018
H5	O13	0.961790
H6	O17	0.993882
O7	H8	0.983476
O7	H11	0.976916
O9	H10	0.962869
O9	H12	0.981011
O13	H14	0.993500
O15	H16	0.980951
O17	H18	0.962140
O19	H20	0.977122
O19	H21	0.974950
O22	H24	0.962239
O22	H23	0.985849
O25	H27	0.982970
O25	H26	0.973399

Solvation input


CPCM Dielectric	-0.07088237Eh
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	-686.59123446	Eh
Nuclear Repulsion	605.33344636	Eh
Electronic Energy	-1291.92468082	Eh
One Electron Energy	-2152.91941118	Eh
Two Electron Energy	860.99473036	Eh
Potential Energy	-1368.87295052	Eh
Kinetic Energy	682.28171605	Eh
Virial Ratio	2.00631633

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.63565	-0.16442	0.47123
y	0.20289	0.07315	0.27604
z	-0.75301	-0.02415	-0.77717
μ [Debye]			2.41436

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59123446	Eh
Dispersion correction	-0.01047213	Eh
Final Single Point Energy	-686.5217063	Eh
CPCM Dielectric	-0.07088237	Eh
Nuclear Repulsion	605.33344636	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF80_orca
O	1.618194	-2.247144	-1.843084
H	2.465042	-2.186852	-2.294965
H	1.078671	-1.534538	-2.241329
H	-1.718581	-2.200284	-1.421588
H	-0.334025	-1.639958	2.817534
H	0.490487	0.570553	-2.048691
O	1.211247	1.511108	-0.877157
H	1.566148	0.775254	-0.329764
O	0.445906	1.629668	2.899490
H	1.341329	1.746020	2.565013
H	0.452988	1.857593	-0.368343
H	0.268410	0.673244	2.774524
O	-0.126512	-0.951955	2.177825
H	-0.969046	-0.756171	1.689901
O	-2.098562	-1.340290	-1.626520
H	-1.360660	-0.848484	-2.044041
O	0.090538	-0.101064	-2.662988
H	0.153048	0.264583	-3.550803
O	2.071946	-0.729784	0.474218
H	1.937450	-1.330212	-0.284898
H	1.317401	-0.899611	1.067281
O	-0.958976	2.297421	0.679899
H	-0.491168	2.167090	1.537746
H	-1.286073	3.202255	0.689923
O	-2.299461	-0.191583	0.843642
H	-2.000327	0.726931	0.723979
H	-2.241068	-0.595518	-0.050560

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	0.961760
O1	H3	0.978515
H4	O15	0.962275
H5	O13	0.962101
H6	O17	0.994178
O7	H8	0.983400
O7	H11	0.976678
O9	H10	0.962910
O9	H12	0.980749
O13	H14	0.993109
O15	H16	0.980151
O17	H18	0.962196
O19	H20	0.977169
O19	H21	0.974630
O22	H24	0.962194
O22	H23	0.985765
O25	H27	0.982940
O25	H26	0.973380

Solvation input


CPCM Dielectric	-0.07089463Eh
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	-686.59116408	Eh
Nuclear Repulsion	605.08501121	Eh
Electronic Energy	-1291.67617529	Eh
One Electron Energy	-2152.41851583	Eh
Two Electron Energy	860.74234054	Eh
Potential Energy	-1368.87745189	Eh
Kinetic Energy	682.28628781	Eh
Virial Ratio	2.00630949

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.63375	-0.16207	0.47168
y	0.19905	0.07229	0.27135
z	-0.74890	-0.02419	-0.77309
μ [Debye]			2.40302

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59116408	Eh
Dispersion correction	-0.01046253	Eh
Final Single Point Energy	-686.52172103	Eh
CPCM Dielectric	-0.07089463	Eh
Nuclear Repulsion	605.08501121	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF80_orca
O	1.618194	-2.247144	-1.843084
H	2.465042	-2.186852	-2.294965
H	1.078671	-1.534538	-2.241329
H	-1.718581	-2.200284	-1.421588
H	-0.334025	-1.639958	2.817534
H	0.490487	0.570553	-2.048691
O	1.211247	1.511108	-0.877157
H	1.566148	0.775254	-0.329764
O	0.445906	1.629668	2.899490
H	1.341329	1.746020	2.565013
H	0.452988	1.857593	-0.368343
H	0.268410	0.673244	2.774524
O	-0.126512	-0.951955	2.177825
H	-0.969046	-0.756171	1.689901
O	-2.098562	-1.340290	-1.626520
H	-1.360660	-0.848484	-2.044041
O	0.090538	-0.101064	-2.662988
H	0.153048	0.264583	-3.550803
O	2.071946	-0.729784	0.474218
H	1.937450	-1.330212	-0.284898
H	1.317401	-0.899611	1.067281
O	-0.958976	2.297421	0.679899
H	-0.491168	2.167090	1.537746
H	-1.286073	3.202255	0.689923
O	-2.299461	-0.191583	0.843642
H	-2.000327	0.726931	0.723979
H	-2.241068	-0.595518	-0.050560

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	0.961760
O1	H3	0.978515
H4	O15	0.962275
H5	O13	0.962101
H6	O17	0.994178
O7	H8	0.983400
O7	H11	0.976678
O9	H10	0.962910
O9	H12	0.980749
O13	H14	0.993109
O15	H16	0.980151
O17	H18	0.962196
O19	H20	0.977169
O19	H21	0.974630
O22	H24	0.962194
O22	H23	0.985765
O25	H27	0.982940
O25	H26	0.973380

Solvation input


CPCM Dielectric	-0.07089436Eh
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	-686.59114956	Eh
Nuclear Repulsion	605.08501121	Eh
Electronic Energy	-1291.67616077	Eh
One Electron Energy	-2152.41750923	Eh
Two Electron Energy	860.74134846	Eh
Potential Energy	-1368.87639202	Eh
Kinetic Energy	682.28524247	Eh
Virial Ratio	2.00631101

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.63375	-0.16200	0.47175
y	0.19905	0.07215	0.27120
z	-0.74890	-0.02427	-0.77317
μ [Debye]			2.40317

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59114956	Eh
Dispersion correction	-0.01046253	Eh
Final Single Point Energy	-686.52170651	Eh
CPCM Dielectric	-0.07089436	Eh
Nuclear Repulsion	605.08501121	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/water CONF80_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497291
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