Allethrin_RR_CONF16_water

Title:	Allethrin_RR_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453571
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Allethrin_RR_CONF16_water
O	-0.023484	-0.197750	-0.008003
O	0.975827	0.641313	-1.832386
O	-4.038928	-2.539717	0.085612
C	2.917346	1.872412	0.322158
C	3.544722	0.681228	-0.312042
C	2.142088	0.561556	0.253781
C	3.354561	2.276402	1.709204
C	2.523921	3.049164	-0.536013
C	4.661913	-0.063396	0.325196
C	1.003917	0.362709	-0.654350
C	4.810211	-1.390515	0.301012
C	-1.214902	-0.539228	-0.720286
C	5.976704	-2.056652	0.963028
C	3.842127	-2.319218	-0.364076
C	-1.742692	-1.888465	-0.268011
C	-2.323279	0.430905	-0.410958
C	-3.471497	-0.202886	-0.077812
C	-3.217983	-1.656198	-0.061647
C	-2.077103	1.886053	-0.540520
C	-4.749238	0.441176	0.188272
C	-5.882136	-0.139791	0.597095
C	-7.148642	0.605121	0.841285
H	3.572546	0.715853	-1.398931
H	2.056235	0.042187	1.200976
H	3.583420	1.419845	2.343191
H	4.246784	2.904003	1.660637
H	2.571775	2.854721	2.202956
H	3.337604	3.775881	-0.545294
H	2.318679	2.782835	-1.569697
H	1.642997	3.551033	-0.133054
H	5.419467	0.530566	0.829091
H	-1.019501	-0.533856	-1.795249
H	6.573356	-2.614525	0.236965
H	6.631624	-1.341936	1.460719
H	5.639983	-2.783071	1.707081
H	4.365604	-2.993950	-1.045582
H	3.347895	-2.954826	0.375367
H	3.070425	-1.805587	-0.933826
H	-1.301585	-2.181285	0.688679
H	-1.557510	-2.695218	-0.976830
H	-1.619475	2.112952	-1.504616
H	-1.375975	2.223879	0.225720
H	-2.982092	2.479883	-0.443459
H	-4.767996	1.516185	0.034829
H	-5.920784	-1.207324	0.772172
H	-7.489568	0.467193	1.870292
H	-7.042504	1.674526	0.657575
H	-7.951160	0.227082	0.203154

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	C10	1.336949
O1	C12	1.429486
O2	C10	1.210858
O3	C18	1.215007
C4	C6	1.524481
C4	C7	1.509391
C4	C8	1.508637
C4	C5	1.488197
C5	C6	1.517188
C5	H23	1.087796
C5	C9	1.486154
C6	H24	1.083648
C6	C10	1.469583
C7	H26	1.091927
C7	H25	1.089957
C7	H27	1.091328
C8	H30	1.090997
C8	H28	1.091001
C8	H29	1.086995
C9	H31	1.086549
C9	C11	1.335598
C11	C14	1.497337
C11	C13	1.497568
C12	H32	1.092591
C12	C15	1.517747
C12	C16	1.505105
C13	H35	1.093014
C13	H34	1.089695
C13	H33	1.092878
C14	H36	1.092585
C14	H38	1.088097
C14	H37	1.093178
C15	H40	1.089756
C15	C18	1.507653
C15	H39	1.093423
C16	C19	1.481501
C16	C17	1.353175
C17	C18	1.475346
C17	C20	1.455417
C19	H41	1.091049
C19	H43	1.086766
C19	H42	1.092168
C20	H44	1.086067
C20	C21	1.337205
C21	H45	1.082484
C21	C22	1.489483
C22	H47	1.090248
C22	H46	1.092753
C22	H48	1.092776

Solvation input


CPCM Dielectric	-0.03232225Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.42393061	Eh
Nuclear Repulsion	1778.41063960	Eh
Electronic Energy	-2743.83457021	Eh
One Electron Energy	-4843.13546858	Eh
Two Electron Energy	2099.30089837	Eh
Potential Energy	-1926.42278436	Eh
Kinetic Energy	960.99885375	Eh
Virial Ratio	2.00460466
Dispersion correction	-0.022034322	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.23246	-12.96469	1.26777
y	7.82171	-6.49891	1.32280
z	5.97873	-5.18187	0.79686
μ [Debye]			5.07853

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42393061	Eh
Final Single Point Energy	-965.44596493
CPCM Dielectric	-0.03232225	Eh
Nuclear Repulsion	1778.4106396	Eh
Dispersion correction	-0.022034322	Eh

Report data

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