Fenvalerate_CONF16_octanol

Title:	Fenvalerate_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459730
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_CONF16_octanol
Cl	-2.637495	-2.859193	1.027276
O	2.910745	0.670365	0.675278
O	3.272501	0.265669	-1.490848
O	-2.125405	0.790490	0.225918
N	2.511596	3.253026	2.672442
C	3.176985	-1.580738	0.083741
C	3.910511	-2.513477	-0.890000
C	1.720167	-1.936637	0.309226
C	5.388929	-2.149406	-0.981294
C	3.758708	-3.963354	-0.442906
C	3.160063	-0.138124	-0.365644
C	0.810371	-1.928151	-0.745152
C	1.257942	-2.232854	1.585645
C	2.556493	2.014511	0.372469
C	-0.529728	-2.210533	-0.533371
C	-0.079460	-2.521017	1.814945
C	1.201924	2.103779	-0.291409
C	-0.964155	-2.504170	0.749896
C	0.120357	1.439631	0.273224
C	1.050682	2.838161	-1.458422
C	-1.118585	1.504292	-0.348176
C	2.539489	2.696992	1.667979
C	-0.195874	2.900383	-2.063117
C	-1.283364	2.233379	-1.521414
C	-3.424530	1.194271	0.042831
C	-4.315660	0.305023	-0.536365
C	-3.842913	2.446291	0.474784
C	-5.646553	0.675111	-0.679748
C	-5.172905	2.806299	0.318585
C	-6.078402	1.924395	-0.258317
H	3.686450	-1.626060	1.051973
H	3.461646	-2.410819	-1.882769
H	5.555069	-1.132461	-1.337326
H	5.875330	-2.244703	-0.007367
H	5.905289	-2.818667	-1.671267
H	4.313536	-4.626567	-1.108184
H	2.719675	-4.293792	-0.448301
H	4.148699	-4.109884	0.567530
H	1.136976	-1.692829	-1.750986
H	1.947691	-2.239672	2.420704
H	3.317940	2.497558	-0.248285
H	-1.223732	-2.195100	-1.362928
H	-0.421724	-2.750793	2.815065
H	0.226804	0.868705	1.189007
H	1.898078	3.350288	-1.895684
H	-0.322828	3.462471	-2.978921
H	-2.243454	2.278894	-2.019164
H	-3.975133	-0.668383	-0.865027
H	-3.139979	3.131321	0.933341
H	-6.345527	-0.018348	-1.129297
H	-5.502670	3.780450	0.655853
H	-7.115593	2.209795	-0.375501

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	1.732930
O2	C14	1.422644
O2	C11	1.341392
O3	C11	1.200739
O4	C25	1.372693
O4	C21	1.361170
N5	C22	1.148433
C6	H31	1.095026
C6	C11	1.511082
C6	C8	1.516518
C6	C7	1.535003
C7	C10	1.524821
C7	H32	1.094353
C7	C9	1.525320
C8	C13	1.389475
C8	C12	1.392664
C9	H35	1.091146
C9	H34	1.092795
C9	H33	1.090201
C10	H38	1.092952
C10	H36	1.091000
C10	H37	1.090325
C12	C15	1.385805
C12	H39	1.083397
C13	H40	1.083108
C13	C16	1.387177
C14	C22	1.464382
C14	C17	1.511145
C14	H41	1.094747
C15	C18	1.386262
C15	H42	1.081686
C16	H43	1.081749
C16	C18	1.384665
C17	C20	1.387123
C17	C19	1.389133
C19	C21	1.387550
C19	H44	1.084410
C20	H45	1.082383
C20	C23	1.386878
C21	C24	1.391117
C23	H46	1.082015
C23	C24	1.385991
C24	H47	1.082404
C25	C27	1.388950
C25	C26	1.385764
C26	H48	1.082357
C26	C28	1.388812
C27	H49	1.083354
C27	C29	1.386680
C28	H50	1.082379
C28	C30	1.387375
C29	C30	1.389423
C29	H51	1.082342
C30	H52	1.082105

Solvation input


CPCM Dielectric	-0.03227547Eh
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	-1706.65718273	Eh
Nuclear Repulsion	3027.94183668	Eh
Electronic Energy	-4734.59901941	Eh
One Electron Energy	-8351.11016418	Eh
Two Electron Energy	3616.51114478	Eh
Potential Energy	-3407.20142502	Eh
Kinetic Energy	1700.54424229	Eh
Virial Ratio	2.00359470
Dispersion correction	-0.032416200	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.81398	-16.77784	0.03614
y	-6.73514	6.22351	-0.51163
z	-10.87185	9.49109	-1.38076
μ [Debye]			3.74393

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.65718273	Eh
Final Single Point Energy	-1706.68959893
CPCM Dielectric	-0.03227547	Eh
Nuclear Repulsion	3027.94183668	Eh
Dispersion correction	-0.032416200	Eh

Report data

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