Prallethrin_RS_CONF59_octanol

Title:	Prallethrin_RS_CONF59_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416543
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Prallethrin_RS_CONF59_octanol
O	-0.498516	-0.226451	0.332466
O	-1.350308	-0.453219	2.386583
O	3.819763	-0.865331	-1.157339
C	-3.169010	1.034999	-0.432657
C	-3.223369	-0.402601	-0.818802
C	-2.831169	-0.021343	0.608671
C	-2.114273	1.954564	-0.998699
C	-4.484961	1.740762	-0.198735
C	-2.284707	-1.014578	-1.793820
C	-1.502992	-0.250556	1.202958
C	-1.942629	-2.304494	-1.818490
C	0.837330	-0.474373	0.769898
C	-1.021940	-2.848083	-2.867659
C	-2.405612	-3.297393	-0.797935
C	1.592959	-1.276088	-0.281425
C	1.603321	0.819088	0.899502
C	2.754929	0.777506	0.213578
C	2.869699	-0.500043	-0.499277
C	1.090863	1.926172	1.739787
C	3.819159	1.832368	0.142302
C	4.492825	2.039285	1.417993
C	5.033230	2.206544	2.478140
H	-4.225319	-0.824510	-0.848712
H	-3.605690	-0.180659	1.350113
H	-1.867385	2.742160	-0.283905
H	-1.189692	1.458779	-1.280125
H	-2.504474	2.442527	-1.894457
H	-5.239557	1.072075	0.217837
H	-4.364902	2.577627	0.492372
H	-4.878033	2.139435	-1.136420
H	-1.879245	-0.360133	-2.560497
H	0.826317	-0.991105	1.732296
H	1.039104	-1.318571	-1.222846
H	1.800317	-2.302484	0.022521
H	-0.676740	-2.074841	-3.554067
H	-0.142701	-3.315326	-2.415488
H	-1.512246	-3.627052	-3.458027
H	-2.861733	-4.167836	-1.276606
H	-1.556526	-3.675771	-0.221060
H	-3.127467	-2.888597	-0.092984
H	1.789671	2.756731	1.807066
H	0.879144	1.575470	2.751278
H	0.151425	2.313304	1.338688
H	4.559254	1.551347	-0.610461
H	3.389328	2.779812	-0.193303
H	5.517346	2.364925	3.415312

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	C12	1.427339
O1	C10	1.329402
O2	C10	1.210518
O3	C18	1.212065
C4	C7	1.509461
C4	C6	1.521302
C4	C8	1.511472
C4	C5	1.489549
C5	H23	1.087569
C5	C9	1.485349
C5	C6	1.528678
C6	C10	1.473014
C6	H24	1.083974
C7	H25	1.091875
C7	H27	1.092130
C7	H26	1.086211
C8	H29	1.091964
C8	H28	1.090912
C8	H30	1.092108
C9	C11	1.334732
C9	H31	1.086504
C11	C13	1.497970
C11	C14	1.497242
C12	C16	1.508834
C12	C15	1.522827
C12	H32	1.092402
C13	H35	1.090056
C13	H36	1.093543
C13	H37	1.093493
C14	H39	1.094030
C14	H40	1.088644
C14	H38	1.093089
C15	H34	1.090353
C15	H33	1.093084
C15	C18	1.509891
C16	C19	1.481326
C16	C17	1.341052
C17	C18	1.467469
C17	C20	1.500133
C19	H41	1.087514
C19	H42	1.091298
C19	H43	1.092381
C20	C21	1.457405
C20	H44	1.092413
C20	H45	1.093177
C21	C22	1.201634
C22	H46	1.066651

Solvation input


CPCM Dielectric	-0.03205059Eh
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	-964.16672753	Eh
Nuclear Repulsion	1841.06208200	Eh
Electronic Energy	-2805.22880953	Eh
One Electron Energy	-4966.44694420	Eh
Two Electron Energy	2161.21813466	Eh
Potential Energy	-1923.94112583	Eh
Kinetic Energy	959.77439829	Eh
Virial Ratio	2.00457642
Dispersion correction	-0.025197804	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.51283	16.73294	-1.77989
y	0.12282	0.68208	0.80489
z	-7.75213	7.39279	-0.35934
μ [Debye]			5.04852

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.16672753	Eh
Final Single Point Energy	-964.19192534
CPCM Dielectric	-0.03205059	Eh
Nuclear Repulsion	1841.062082	Eh
Dispersion correction	-0.025197804	Eh

Report data

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