Fenvalerate_CONF91_octanol

Title:	Fenvalerate_CONF91_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412588
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C25H22ClNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Fenvalerate_CONF91_octanol
Cl	2.707926	-5.243535	3.799521
O	0.930211	0.286654	0.427111
O	2.682127	0.402762	-0.949895
O	-2.235232	3.415415	-2.230955
N	-0.210398	1.904474	3.055387
C	1.395381	-1.640538	-0.855424
C	-0.045042	-1.756857	-1.395863
C	1.696333	-2.541429	0.324709
C	-0.252853	-0.820950	-2.582223
C	-0.333007	-3.195597	-1.805522
C	1.759389	-0.217659	-0.496072
C	0.876404	-2.593118	1.450204
C	2.830999	-3.345585	0.296722
C	1.159827	1.625452	0.848194
C	1.181704	-3.421419	2.518191
C	3.152210	-4.180523	1.357106
C	0.696161	2.639000	-0.171033
C	2.321500	-4.208866	2.463977
C	-0.587279	2.530458	-0.697991
C	1.546425	3.657676	-0.567627
C	-1.015068	3.462558	-1.631937
C	0.392382	1.766630	2.087727
C	1.101428	4.585534	-1.500658
C	-0.171682	4.495232	-2.033010
C	-3.253306	2.686925	-1.666415
C	-3.756800	3.021045	-0.416319
C	-3.802126	1.650095	-2.403559
C	-4.824116	2.299247	0.096458
C	-4.876693	0.941318	-1.882577
C	-5.386650	1.258644	-0.631866
H	2.074102	-1.916685	-1.667049
H	-0.748744	-1.475142	-0.607105
H	-1.268310	-0.918647	-2.968894
H	-0.112936	0.231352	-2.326610
H	0.434833	-1.058138	-3.397236
H	-0.273145	-3.888235	-0.965505
H	0.370129	-3.536310	-2.569280
H	-1.337625	-3.277924	-2.223025
H	-0.022071	-1.992953	1.509715
H	3.481550	-3.327356	-0.569204
H	2.214814	1.786730	1.093218
H	0.533432	-3.449641	3.383734
H	4.038903	-4.798601	1.312485
H	-1.236824	1.722177	-0.382952
H	2.544760	3.728950	-0.155602
H	1.755031	5.387467	-1.817505
H	-0.517337	5.218382	-2.761065
H	-3.325303	3.837786	0.149058
H	-3.400316	1.408197	-3.379416
H	-5.220602	2.556794	1.069978
H	-5.311504	0.135209	-2.459024
H	-6.222859	0.703204	-0.228017

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C18	1.733073
O2	C14	1.422116
O2	C11	1.339453
O3	C11	1.200968
O4	C21	1.360090
O4	C25	1.373273
N5	C22	1.148351
C6	C11	1.512025
C6	C8	1.514890
C6	H31	1.093460
C6	C7	1.542862
C7	C10	1.523390
C7	H32	1.093937
C7	C9	1.525306
C8	C13	1.391013
C8	C12	1.393447
C9	H33	1.090968
C9	H34	1.091904
C9	H35	1.092436
C10	H36	1.090394
C10	H38	1.091029
C10	H37	1.092617
C12	H39	1.082126
C12	C15	1.385600
C13	C16	1.387340
C13	H40	1.083225
C14	C17	1.510328
C14	H41	1.095009
C14	C22	1.464700
C15	C18	1.386415
C15	H42	1.081766
C16	C18	1.384213
C16	H43	1.081774
C17	C20	1.384896
C17	C19	1.391648
C19	C21	1.387108
C19	H44	1.083733
C20	C23	1.389061
C20	H45	1.082367
C21	C24	1.392327
C23	H46	1.081982
C23	C24	1.382882
C24	H47	1.082815
C25	C27	1.385497
C25	C26	1.388482
C26	H48	1.083008
C26	C28	1.386757
C27	C29	1.388698
C27	H49	1.082711
C28	H50	1.082254
C28	C30	1.389156
C29	C30	1.387454
C29	H51	1.082203
C30	H52	1.082060

Solvation input


CPCM Dielectric	-0.03243478Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1706.65716498	Eh
Nuclear Repulsion	2925.70928353	Eh
Electronic Energy	-4632.36644852	Eh
One Electron Energy	-8145.70738429	Eh
Two Electron Energy	3513.34093577	Eh
Potential Energy	-3407.19494414	Eh
Kinetic Energy	1700.53777915	Eh
Virial Ratio	2.00359850
Dispersion correction	-0.029773965	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.68279	14.25851	-0.42428
y	3.99940	-4.13029	-0.13088
z	-23.92664	22.31544	-1.61120
μ [Debye]			4.24800

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.65716498	Eh
Final Single Point Energy	-1706.68693895
CPCM Dielectric	-0.03243478	Eh
Nuclear Repulsion	2925.70928353	Eh
Dispersion correction	-0.029773965	Eh

Report data

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