Fenvalerate_CONF37_octanol

Title:	Fenvalerate_CONF37_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459750
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C25H22ClNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Fenvalerate_CONF37_octanol
Cl	-0.355613	-3.357866	3.970246
O	2.407786	0.781375	-0.396838
O	1.362370	-0.271207	-2.065969
O	-3.414951	1.046021	-0.424458
N	2.541253	3.857441	0.778315
C	2.956840	-1.482795	-0.704086
C	3.224457	-2.506486	-1.815881
C	2.144391	-2.013660	0.462831
C	4.120241	-1.902039	-2.892539
C	3.873809	-3.756788	-1.235373
C	2.170754	-0.283101	-1.177761
C	0.853636	-2.500793	0.270688
C	2.651156	-1.964096	1.755814
C	1.443833	1.830157	-0.448963
C	0.082866	-2.923013	1.341650
C	1.893970	-2.384528	2.839816
C	0.167025	1.416743	0.245869
C	0.610112	-2.855597	2.621920
C	-1.034455	1.465046	-0.445346
C	0.218447	0.949236	1.555113
C	-2.201854	1.064817	0.196298
C	2.071647	2.959152	0.239455
C	-0.949039	0.527953	2.169433
C	-2.161643	0.590267	1.499474
C	-3.763896	2.005521	-1.335260
C	-4.532292	1.590721	-2.414138
C	-3.436025	3.345984	-1.171834
C	-4.974471	2.526594	-3.337616
C	-3.873175	4.267999	-2.112271
C	-4.642033	3.866760	-3.196373
H	3.919019	-1.135295	-0.314799
H	2.271260	-2.792732	-2.270722
H	3.680912	-1.021875	-3.364207
H	5.086257	-1.607325	-2.475397
H	4.312743	-2.627133	-3.684628
H	4.110359	-4.467138	-2.029092
H	3.225447	-4.269456	-0.524206
H	4.807457	-3.516124	-0.720715
H	0.426870	-2.547384	-0.723704
H	3.651719	-1.586929	1.928747
H	1.242427	2.142063	-1.478645
H	-0.920872	-3.290486	1.175400
H	2.303033	-2.336215	3.840151
H	-1.052585	1.808583	-1.472592
H	1.156945	0.910847	2.093935
H	-0.920186	0.156617	3.185161
H	-3.075593	0.269363	1.983375
H	-4.785585	0.543642	-2.524340
H	-2.852668	3.677678	-0.322067
H	-5.577371	2.201348	-4.175677
H	-3.614417	5.311541	-1.987130
H	-4.982515	4.593307	-3.922219

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	1.732883
O2	C11	1.341318
O2	C14	1.425435
O3	C11	1.201058
O4	C21	1.362826
O4	C25	1.368197
N5	C22	1.147965
C6	C11	1.510485
C6	H31	1.094573
C6	C8	1.517757
C6	C7	1.534813
C7	H32	1.094258
C7	C10	1.523779
C7	C9	1.525443
C8	C12	1.392934
C8	C13	1.389630
C9	H34	1.092726
C9	H35	1.090974
C9	H33	1.090949
C10	H38	1.092928
C10	H36	1.091120
C10	H37	1.090395
C12	H39	1.083105
C12	C15	1.385394
C13	C16	1.387499
C13	H40	1.083184
C14	H41	1.094575
C14	C22	1.463796
C14	C17	1.511271
C15	H42	1.081742
C15	C18	1.386227
C16	H43	1.081821
C16	C18	1.384802
C17	C19	1.386963
C17	C20	1.391160
C19	H44	1.083319
C19	C21	1.390939
C20	C23	1.384880
C20	H45	1.082858
C21	C24	1.387473
C23	C24	1.386772
C23	H46	1.081862
C24	H47	1.082795
C25	C27	1.389622
C25	C26	1.387973
C26	C28	1.387153
C26	H48	1.082902
C27	H49	1.082788
C27	C29	1.387672
C28	C30	1.387988
C28	H50	1.082414
C29	H51	1.082403
C29	C30	1.388313
C30	H52	1.081966

Solvation input


CPCM Dielectric	-0.03127989Eh
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	-1706.65698898	Eh
Nuclear Repulsion	2966.04386254	Eh
Electronic Energy	-4672.70085152	Eh
One Electron Energy	-8226.61182165	Eh
Two Electron Energy	3553.91097013	Eh
Potential Energy	-3407.19520162	Eh
Kinetic Energy	1700.53821264	Eh
Virial Ratio	2.00359814
Dispersion correction	-0.031168624	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.95197	-11.78791	0.16406
y	-4.26772	3.37195	-0.89577
z	-22.16151	21.35762	-0.80389
μ [Debye]			3.08760

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.65698898	Eh
Final Single Point Energy	-1706.68815761
CPCM Dielectric	-0.03127989	Eh
Nuclear Repulsion	2966.04386254	Eh
Dispersion correction	-0.031168624	Eh

Report data

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