Allethrin_RS_CONF252_octanol

Title:	Allethrin_RS_CONF252_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453749
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_RS_CONF252_octanol
O	0.208446	0.843563	0.707516
O	0.678327	2.889498	1.448724
O	-3.980179	1.668921	-1.115434
C	2.915788	0.916233	-0.677464
C	3.151267	0.240622	0.635453
C	2.454379	1.590650	0.607546
C	1.932154	0.357873	-1.676554
C	4.103018	1.575741	-1.338983
C	2.480545	-1.011669	1.073859
C	1.046215	1.842751	0.964392
C	2.754817	-2.226375	0.591137
C	-1.175613	1.041419	1.008810
C	3.743541	-2.481339	-0.504324
C	2.078611	-3.449008	1.133181
C	-1.889040	2.008578	0.070359
C	-1.872219	-0.279270	0.812635
C	-2.967146	-0.155836	0.046798
C	-3.081121	1.227140	-0.432237
C	-1.353813	-1.514197	1.449786
C	-3.941242	-1.214173	-0.357868
C	-3.477126	-1.915437	-1.601081
C	-4.109401	-1.887961	-2.767120
H	4.171590	0.334043	1.002292
H	3.070177	2.425510	0.921761
H	1.429586	1.161066	-2.219773
H	2.471176	-0.239935	-2.414466
H	1.170376	-0.282067	-1.240791
H	3.786475	2.396800	-1.985833
H	4.806859	1.979834	-0.609987
H	4.644623	0.857682	-1.959238
H	1.772487	-0.936466	1.892864
H	-1.273416	1.350480	2.054437
H	3.264818	-2.968646	-1.357987
H	4.524409	-3.165787	-0.161174
H	4.231456	-1.576909	-0.864164
H	1.379738	-3.213377	1.935890
H	2.809336	-4.162871	1.523186
H	1.526829	-3.972739	0.347660
H	-1.260276	2.282249	-0.781121
H	-2.202258	2.933309	0.554849
H	-0.521631	-1.921422	0.870483
H	-0.977805	-1.316961	2.454794
H	-2.115299	-2.290677	1.512762
H	-4.923788	-0.767101	-0.523916
H	-4.054367	-1.942231	0.450382
H	-2.545846	-2.468094	-1.509426
H	-3.721391	-2.412729	-3.631251
H	-5.036181	-1.342161	-2.903085

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	1.328992
O1	C12	1.430225
O2	C10	1.210619
O3	C18	1.212532
C4	C5	1.495210
C4	C6	1.522822
C4	C7	1.509133
C4	C8	1.510653
C5	H23	1.088282
C5	C6	1.519542
C5	C9	1.486708
C6	H24	1.083942
C6	C10	1.474388
C7	H27	1.086148
C7	H26	1.091986
C7	H25	1.092145
C8	H28	1.092132
C8	H30	1.092548
C8	H29	1.090926
C9	C11	1.335573
C9	H31	1.085251
C11	C14	1.498632
C11	C13	1.497537
C12	C16	1.505976
C12	H32	1.094724
C12	C15	1.524816
C13	H35	1.088825
C13	H34	1.093607
C13	H33	1.093336
C14	H37	1.093464
C14	H36	1.090086
C14	H38	1.093527
C15	H40	1.089937
C15	H39	1.093279
C15	C18	1.511392
C16	C17	1.341867
C16	C19	1.483156
C17	C18	1.468022
C17	C20	1.494220
C19	H42	1.091020
C19	H41	1.092681
C19	H43	1.089380
C20	H45	1.093679
C20	H44	1.092173
C20	C21	1.500918
C21	H46	1.086790
C21	C22	1.326715
C22	H47	1.082892
C22	H48	1.084115

Solvation input


CPCM Dielectric	-0.03137806Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.42319011	Eh
Nuclear Repulsion	1872.65283068	Eh
Electronic Energy	-2838.07602079	Eh
One Electron Energy	-5031.08709809	Eh
Two Electron Energy	2193.01107730	Eh
Potential Energy	-1926.41412943	Eh
Kinetic Energy	960.99093932	Eh
Virial Ratio	2.00461217
Dispersion correction	-0.026304031	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.31607	-13.46368	1.85239
y	-18.22647	15.87937	-2.34709
z	-6.08619	6.64854	0.56235
μ [Debye]			7.73327

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42319011	Eh
Final Single Point Energy	-965.44949414
CPCM Dielectric	-0.03137806	Eh
Nuclear Repulsion	1872.65283068	Eh
Dispersion correction	-0.026304031	Eh

Report data

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