Fenvalerate_CONF176_octanol

Title:	Fenvalerate_CONF176_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459735
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_CONF176_octanol
Cl	2.362989	-6.036813	-3.212587
O	0.893513	0.708405	-0.045883
O	2.861744	-0.252431	0.357497
O	-2.844909	4.078390	0.374480
N	2.688747	2.854449	1.887997
C	0.845257	-1.575710	0.545233
C	0.968928	-1.968710	2.037011
C	1.255670	-2.680471	-0.401102
C	0.556717	-0.814417	2.945963
C	0.117143	-3.198505	2.324423
C	1.665150	-0.335516	0.277188
C	2.525691	-3.252138	-0.362255
C	0.338613	-3.166890	-1.326391
C	1.528511	1.958421	-0.280474
C	2.871780	-4.279618	-1.225480
C	0.667289	-4.197301	-2.195792
C	0.458743	2.933332	-0.701683
C	1.936755	-4.745771	-2.136995
C	-0.690611	3.050497	0.070917
C	0.624908	3.695116	-1.847597
C	-1.693494	3.916349	-0.335713
C	2.190315	2.433249	0.942608
C	-0.373390	4.585217	-2.221264
C	-1.537143	4.692237	-1.478919
C	-3.390060	3.013125	1.043561
C	-3.878336	3.245633	2.320391
C	-3.504096	1.757986	0.456697
C	-4.484163	2.208971	3.017346
C	-4.097640	0.727942	1.170830
C	-4.588332	0.945814	2.451933
H	-0.204732	-1.337943	0.354821
H	2.016048	-2.214017	2.239858
H	-0.463951	-0.485959	2.734759
H	0.590383	-1.126467	3.990898
H	1.213692	0.053537	2.858814
H	-0.938245	-3.005315	2.116625
H	0.199916	-3.479298	3.375601
H	0.420955	-4.062868	1.733150
H	3.264607	-2.907969	0.349182
H	-0.656388	-2.740863	-1.372222
H	2.292083	1.871261	-1.059588
H	3.862357	-4.712260	-1.182589
H	-0.062759	-4.563276	-2.905429
H	-0.802822	2.467677	0.977466
H	1.521845	3.596189	-2.445525
H	-0.252289	5.187042	-3.112144
H	-2.324258	5.371357	-1.781562
H	-3.788407	4.229935	2.763144
H	-3.137222	1.577738	-0.546122
H	-4.867129	2.392182	4.013036
H	-4.181103	-0.250845	0.715955
H	-5.051780	0.137926	3.002706

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	1.733598
O2	C11	1.337748
O2	C14	1.421547
O3	C11	1.202160
O4	C25	1.371003
O4	C21	1.362493
N5	C22	1.148740
C6	C7	1.547626
C6	C8	1.511451
C6	C11	1.510680
C6	H31	1.093283
C7	H32	1.094433
C7	C9	1.525944
C7	C10	1.523332
C8	C13	1.390596
C8	C12	1.393293
C9	H34	1.091054
C9	H35	1.092042
C9	H33	1.092820
C10	H37	1.091179
C10	H36	1.092861
C10	H38	1.090426
C12	H39	1.081939
C12	C15	1.385875
C13	C16	1.387672
C13	H40	1.083340
C14	H41	1.094375
C14	C17	1.507406
C14	C22	1.469481
C15	H42	1.081786
C15	C18	1.386517
C16	C18	1.384132
C16	H43	1.081893
C17	C20	1.386018
C17	C19	1.389839
C19	C21	1.385937
C19	H44	1.083560
C20	H45	1.082497
C20	C23	1.388706
C21	C24	1.390456
C23	H46	1.081908
C23	C24	1.384504
C24	H47	1.082750
C25	C26	1.386639
C25	C27	1.390247
C26	C28	1.388323
C26	H48	1.083036
C27	C29	1.386820
C27	H49	1.082927
C28	H50	1.082418
C28	C30	1.387843
C29	C30	1.389054
C29	H51	1.082544
C30	H52	1.082043

Solvation input


CPCM Dielectric	-0.03405248Eh
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	-1706.65814491	Eh
Nuclear Repulsion	2875.18187838	Eh
Electronic Energy	-4581.84002328	Eh
One Electron Energy	-8044.47067363	Eh
Two Electron Energy	3462.63065035	Eh
Potential Energy	-3407.18932719	Eh
Kinetic Energy	1700.53118228	Eh
Virial Ratio	2.00360297
Dispersion correction	-0.027745571	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.16987	12.17972	-1.99015
y	4.34056	-4.60441	-0.26385
z	20.03864	-20.86458	-0.82594
μ [Debye]			5.51781

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.65814491	Eh
Final Single Point Energy	-1706.68589048
CPCM Dielectric	-0.03405248	Eh
Nuclear Repulsion	2875.18187838	Eh
Dispersion correction	-0.027745571	Eh

Report data

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