/9H2O/9Agua-solo/water CONF169

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF169_orca
O	0.346664	-2.082352	1.153853
H	1.052538	-1.611133	0.649349
H	0.799199	-2.738753	1.691839
H	-3.587880	0.207490	-0.569713
H	-1.934780	-1.737391	-0.907615
H	-0.188303	-1.423025	-2.110631
O	2.090617	-0.701787	-0.357296
H	1.562182	-0.737130	-1.187862
O	0.108003	2.174553	0.958166
H	-0.303208	1.421624	1.434102
H	1.952344	0.192259	-0.028568
H	1.062859	2.127068	1.156188
O	-1.324954	-2.468140	-1.111226
H	-0.753964	-2.507492	-0.324277
O	-2.694870	-0.097709	-0.383798
H	-2.093399	0.535719	-0.831966
O	0.426831	-0.767378	-2.498418
H	0.019325	0.088558	-2.274909
O	-0.778272	1.534068	-1.456671
H	-0.367844	1.822649	-0.601038
H	-1.074420	2.335155	-1.898648
O	2.839542	2.218449	1.641498
H	3.216186	1.335946	1.564623
H	3.292939	2.729432	0.961677
O	-1.237469	0.025966	2.055944
H	-0.651264	-0.728142	1.857437
H	-1.883692	0.004593	1.328699

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	0.987335
O1	H3	0.961810
H4	O15	0.961862
H5	O13	0.973314
H6	O17	0.979102
O7	H8	0.985055
O7	H11	0.962549
O9	H12	0.976329
O9	H10	0.981077
O13	H14	0.973071
O15	H16	0.981760
O17	H18	0.973983
O19	H20	0.991886
O19	H21	0.961659
O22	H23	0.962591
O22	H24	0.963758
O25	H26	0.975561
O25	H27	0.973112

Solvation input


CPCM Dielectric	-0.08268922Eh
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	-686.58970389	Eh
Nuclear Repulsion	605.90316607	Eh
Electronic Energy	-1292.49286997	Eh
One Electron Energy	-2153.62500387	Eh
Two Electron Energy	861.13213390	Eh
Potential Energy	-1368.86031802	Eh
Kinetic Energy	682.27061413	Eh
Virial Ratio	2.00633046

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.47164	0.25183	0.72348
y	1.37014	0.32185	1.69199
z	-0.07942	0.14456	0.06514
μ [Debye]			4.68029

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.58970389	Eh
Dispersion correction	-0.01064578	Eh
Final Single Point Energy	-686.52153114	Eh
CPCM Dielectric	-0.08268922	Eh
Nuclear Repulsion	605.90316607	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF169_orca
O	0.345827	-2.084163	1.152986
H	1.052735	-1.609569	0.652380
H	0.797332	-2.740370	1.692390
H	-3.588553	0.207324	-0.569999
H	-1.934316	-1.736364	-0.909060
H	-0.187083	-1.423715	-2.111984
O	2.091390	-0.700830	-0.355442
H	1.564504	-0.733855	-1.188449
O	0.111077	2.173326	0.958598
H	-0.301461	1.420862	1.434574
H	1.947493	0.191149	-0.023281
H	1.064612	2.126591	1.158468
O	-1.323689	-2.466566	-1.112809
H	-0.754090	-2.507022	-0.324706
O	-2.695415	-0.097676	-0.384003
H	-2.094718	0.536714	-0.832130
O	0.428135	-0.767973	-2.499013
H	0.019895	0.088206	-2.275055
O	-0.781005	1.534134	-1.456293
H	-0.366818	1.821806	-0.601400
H	-1.074655	2.336829	-1.897860
O	2.839244	2.220384	1.639747
H	3.217621	1.338330	1.569400
H	3.285939	2.723002	0.950888
O	-1.236200	0.025809	2.056507
H	-0.650119	-0.728647	1.856764
H	-1.882772	0.005377	1.329517

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	0.987707
O1	H3	0.961988
H4	O15	0.961933
H5	O13	0.973434
H6	O17	0.978919
O7	H8	0.986205
O7	H11	0.962634
O9	H12	0.975377
O9	H10	0.981297
O13	H14	0.973235
O15	H16	0.981889
O17	H18	0.974607
O19	H20	0.992546
O19	H21	0.962045
O22	H23	0.962360
O22	H24	0.962646
O25	H26	0.976008
O25	H27	0.973133

Solvation input


CPCM Dielectric	-0.08270728Eh
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	-686.58972940	Eh
Nuclear Repulsion	605.89055271	Eh
Electronic Energy	-1292.48028211	Eh
One Electron Energy	-2153.59588764	Eh
Two Electron Energy	861.11560553	Eh
Potential Energy	-1368.85658709	Eh
Kinetic Energy	682.26685768	Eh
Virial Ratio	2.00633604

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.46347	0.25269	0.71616
y	1.36820	0.32080	1.68900
z	-0.07499	0.14486	0.06987
μ [Debye]			4.66647

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.5897294	Eh
Dispersion correction	-0.01064658	Eh
Final Single Point Energy	-686.52154281	Eh
CPCM Dielectric	-0.08270728	Eh
Nuclear Repulsion	605.89055271	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF169_orca
O	0.345827	-2.084163	1.152986
H	1.052735	-1.609569	0.652380
H	0.797332	-2.740370	1.692390
H	-3.588553	0.207324	-0.569999
H	-1.934316	-1.736364	-0.909060
H	-0.187083	-1.423715	-2.111984
O	2.091390	-0.700830	-0.355442
H	1.564504	-0.733855	-1.188449
O	0.111077	2.173326	0.958598
H	-0.301461	1.420862	1.434574
H	1.947493	0.191149	-0.023281
H	1.064612	2.126591	1.158468
O	-1.323689	-2.466566	-1.112809
H	-0.754090	-2.507022	-0.324706
O	-2.695415	-0.097676	-0.384003
H	-2.094718	0.536714	-0.832130
O	0.428135	-0.767973	-2.499013
H	0.019895	0.088206	-2.275055
O	-0.781005	1.534134	-1.456293
H	-0.366818	1.821806	-0.601400
H	-1.074655	2.336829	-1.897860
O	2.839244	2.220384	1.639747
H	3.217621	1.338330	1.569400
H	3.285939	2.723002	0.950888
O	-1.236200	0.025809	2.056507
H	-0.650119	-0.728647	1.856764
H	-1.882772	0.005377	1.329517

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	0.987707
O1	H3	0.961988
H4	O15	0.961933
H5	O13	0.973434
H6	O17	0.978919
O7	H8	0.986205
O7	H11	0.962634
O9	H12	0.975377
O9	H10	0.981297
O13	H14	0.973235
O15	H16	0.981889
O17	H18	0.974607
O19	H20	0.992546
O19	H21	0.962045
O22	H23	0.962360
O22	H24	0.962646
O25	H26	0.976008
O25	H27	0.973133

Solvation input


CPCM Dielectric	-0.08269574Eh
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	-686.58979055	Eh
Nuclear Repulsion	605.89055271	Eh
Electronic Energy	-1292.48034326	Eh
One Electron Energy	-2153.59666798	Eh
Two Electron Energy	861.11632472	Eh
Potential Energy	-1368.85738246	Eh
Kinetic Energy	682.26759191	Eh
Virial Ratio	2.00633505

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.46347	0.25279	0.71627
y	1.36820	0.32083	1.68903
z	-0.07499	0.14505	0.07006
μ [Debye]			4.66666

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.58979055	Eh
Dispersion correction	-0.01064658	Eh
Final Single Point Energy	-686.52160396	Eh
CPCM Dielectric	-0.08269574	Eh
Nuclear Repulsion	605.89055271	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/water CONF169_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497168
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