Fenvalerate_CONF75_octanol

Title:	Fenvalerate_CONF75_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412595
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_CONF75_octanol
Cl	1.016884	-5.148847	3.882633
O	1.392432	0.423816	0.423340
O	3.001676	0.380700	-1.120370
O	-2.321648	3.606206	-1.343212
N	0.943092	2.110293	3.221595
C	1.539575	-1.525006	-0.907315
C	0.237022	-1.402834	-1.737188
C	1.396608	-2.399975	0.317791
C	0.433719	-0.502748	-2.953062
C	-0.220484	-2.788060	-2.176431
C	2.081709	-0.156926	-0.565635
C	2.323635	-3.412152	0.540964
C	0.348949	-2.252286	1.225334
C	1.724685	1.768030	0.751543
C	2.220197	-4.260777	1.634173
C	0.229830	-3.089760	2.322301
C	1.039851	2.739532	-0.177806
C	1.168694	-4.091412	2.517687
C	-0.343721	2.688482	-0.314707
C	1.792534	3.650036	-0.902951
C	-0.968479	3.563507	-1.190753
C	1.279687	1.946005	2.135714
C	1.150378	4.528440	-1.765612
C	-0.224427	4.485090	-1.919451
C	-3.060902	2.454796	-1.254464
C	-2.723471	1.318407	-1.979395
C	-4.200256	2.482435	-0.465072
C	-3.537787	0.198433	-1.898817
C	-5.013366	1.358853	-0.404419
C	-4.683966	0.212721	-1.114127
H	2.293005	-1.976343	-1.558756
H	-0.542116	-0.962333	-1.106976
H	-0.461561	-0.511611	-3.576394
H	0.624503	0.538351	-2.686999
H	1.265536	-0.846661	-3.572314
H	0.543797	-3.280686	-2.782605
H	-1.124717	-2.714846	-2.782696
H	-0.447595	-3.439748	-1.332545
H	3.143985	-3.552429	-0.152365
H	-0.403050	-1.487227	1.084096
H	2.807329	1.925656	0.734429
H	2.950696	-5.044010	1.785365
H	-0.591959	-2.960563	3.013796
H	-0.925525	1.980925	0.265400
H	2.869155	3.676990	-0.794648
H	1.728233	5.243832	-2.335551
H	-0.725552	5.163364	-2.598706
H	-1.842219	1.306067	-2.608689
H	-4.452246	3.377431	0.089939
H	-3.278970	-0.687900	-2.463979
H	-5.905264	1.381339	0.208332
H	-5.317836	-0.662572	-1.060823

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	1.733290
O2	C11	1.338072
O2	C14	1.423032
O3	C11	1.201296
O4	C21	1.362400
O4	C25	1.371174
N5	C22	1.148662
C6	C11	1.510727
C6	C8	1.512248
C6	H31	1.093498
C6	C7	1.549277
C7	C10	1.523515
C7	H32	1.094653
C7	C9	1.525514
C8	C13	1.393928
C8	C12	1.390571
C9	H35	1.092551
C9	H34	1.091364
C9	H33	1.090939
C10	H38	1.090147
C10	H37	1.091126
C10	H36	1.092819
C12	C15	1.387793
C12	H39	1.083216
C13	H40	1.082019
C13	C16	1.385240
C14	C17	1.508809
C14	H41	1.094192
C14	C22	1.464796
C15	H42	1.081638
C15	C18	1.383814
C16	H43	1.081755
C16	C18	1.386704
C17	C20	1.386140
C17	C19	1.391265
C19	H44	1.084277
C19	C21	1.386884
C20	H45	1.082390
C20	C23	1.388575
C21	C24	1.390658
C23	H46	1.081912
C23	C24	1.384064
C24	H47	1.082852
C25	C27	1.386373
C25	C26	1.389520
C26	H48	1.082944
C26	C28	1.387063
C27	H49	1.082845
C27	C29	1.388259
C28	H50	1.082580
C28	C30	1.389125
C29	H51	1.082336
C29	C30	1.387735
C30	H52	1.082021

Solvation input


CPCM Dielectric	-0.03314296Eh
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	-1706.65628499	Eh
Nuclear Repulsion	2971.12219706	Eh
Electronic Energy	-4677.77848204	Eh
One Electron Energy	-8236.11228768	Eh
Two Electron Energy	3558.33380563	Eh
Potential Energy	-3407.19013578	Eh
Kinetic Energy	1700.53385079	Eh
Virial Ratio	2.00360030
Dispersion correction	-0.031481334	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.74933	8.42179	-0.32754
y	3.47687	-3.72185	-0.24498
z	-28.06028	25.83529	-2.22499
μ [Debye]			5.75025

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.65628499	Eh
Final Single Point Energy	-1706.68776632
CPCM Dielectric	-0.03314296	Eh
Nuclear Repulsion	2971.12219706	Eh
Dispersion correction	-0.031481334	Eh

Report data

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