Allethrin_CONF45_octanol

Title:	Allethrin_CONF45_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453364
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_CONF45_octanol
O	0.086621	0.426667	-0.043847
O	-0.750037	-0.536083	1.799074
O	4.103676	2.654922	-0.556367
C	-2.727361	-1.782114	-0.305342
C	-3.405271	-0.680605	0.436395
C	-2.058623	-0.415675	-0.200463
C	-2.191002	-2.965371	0.461685
C	-3.215393	-2.144331	-1.687055
C	-4.630245	-0.023808	-0.089812
C	-0.872252	-0.200424	0.644787
C	-4.865032	1.290335	-0.128006
C	1.343321	0.699876	0.579630
C	-6.151405	1.831556	-0.673853
C	-3.896979	2.327509	0.351737
C	1.861371	2.068728	0.163707
C	2.389111	-0.275289	0.099569
C	3.481629	0.354812	-0.360652
C	3.278269	1.807066	-0.290169
C	2.169317	-1.735809	0.218718
C	4.766385	-0.255251	-0.827303
C	5.628333	-0.664045	0.330486
C	6.091416	-1.892301	0.528121
H	-3.365063	-0.783358	1.519005
H	-2.065696	0.161651	-1.118261
H	-1.925462	-2.728652	1.489431
H	-2.949756	-3.750013	0.496843
H	-1.309894	-3.387863	-0.026496
H	-2.411728	-2.598587	-2.270086
H	-4.029921	-2.869880	-1.630981
H	-3.578320	-1.280444	-2.244352
H	-5.408319	-0.692704	-0.449234
H	1.243791	0.626488	1.665023
H	-5.966853	2.516301	-1.506144
H	-6.814130	1.042294	-1.029354
H	-6.688807	2.407057	0.084490
H	-3.015793	1.909701	0.834396
H	-3.561193	2.957165	-0.476996
H	-4.379839	2.997323	1.067927
H	1.833366	2.805371	0.967181
H	1.287678	2.474559	-0.673435
H	3.015882	-2.312903	-0.147694
H	1.283637	-2.045742	-0.341317
H	1.994230	-2.012113	1.261318
H	4.570270	-1.116439	-1.469672
H	5.302838	0.477148	-1.437654
H	5.872978	0.119699	1.042192
H	6.712196	-2.130470	1.383006
H	5.874940	-2.703716	-0.157875

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	1.336749
O1	C12	1.429217
O2	C10	1.208297
O3	C18	1.212855
C4	C6	1.524915
C4	C8	1.509472
C4	C7	1.508678
C4	C5	1.490992
C5	C6	1.513022
C5	H23	1.088218
C5	C9	1.486216
C6	C10	1.472500
C6	H24	1.084301
C7	H27	1.092324
C7	H26	1.092065
C7	H25	1.087570
C8	H28	1.091857
C8	H30	1.090228
C8	H29	1.092255
C9	C11	1.335498
C9	H31	1.087201
C11	C14	1.497668
C11	C13	1.498541
C12	H32	1.092415
C12	C15	1.521553
C12	C16	1.508338
C13	H33	1.093455
C13	H34	1.090193
C13	H35	1.093200
C14	H38	1.093038
C14	H36	1.088123
C14	H37	1.093626
C15	H39	1.090412
C15	H40	1.092991
C15	C18	1.510652
C16	C19	1.481764
C16	C17	1.342545
C17	C20	1.496843
C17	C18	1.468116
C19	H43	1.092710
C19	H41	1.088103
C19	H42	1.092761
C20	H45	1.093946
C20	H44	1.092128
C20	C21	1.500181
C21	C22	1.327448
C21	H46	1.086569
C22	H47	1.083015
C22	H48	1.084365

Solvation input


CPCM Dielectric	-0.02729620Eh
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	-965.42799012	Eh
Nuclear Repulsion	1794.45590022	Eh
Electronic Energy	-2759.88389034	Eh
One Electron Energy	-4874.87042112	Eh
Two Electron Energy	2114.98653078	Eh
Potential Energy	-1926.41569671	Eh
Kinetic Energy	960.98770659	Eh
Virial Ratio	2.00462054
Dispersion correction	-0.023229805	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.31215	15.81955	-1.49260
y	-9.17334	7.98907	-1.18427
z	-3.52111	2.95180	-0.56930
μ [Debye]			5.05458

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42799012	Eh
Final Single Point Energy	-965.45121993
CPCM Dielectric	-0.0272962	Eh
Nuclear Repulsion	1794.45590022	Eh
Dispersion correction	-0.023229805	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License