Fenvalerate_CONF6_octanol

Title:	Fenvalerate_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459762
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_CONF6_octanol
Cl	-2.687349	-2.578722	-0.753005
O	2.908149	0.743587	0.822666
O	3.777226	0.136790	-1.146792
O	-2.139896	0.807801	0.787438
N	2.540581	3.709196	2.269324
C	3.134540	-1.566396	0.445917
C	4.099195	-2.591189	-0.166668
C	1.671559	-1.838979	0.144264
C	5.534451	-2.298999	0.257084
C	3.708224	-4.003555	0.250689
C	3.356047	-0.162293	-0.062597
C	0.767107	-2.073570	1.173359
C	1.201353	-1.829055	-1.166995
C	2.510338	2.007551	0.290536
C	-0.575360	-2.306070	0.909902
C	-0.136131	-2.055500	-1.447264
C	1.136470	1.862626	-0.315175
C	-1.014851	-2.294607	-0.402949
C	0.073100	1.492870	0.500701
C	0.961603	1.983687	-1.685321
C	-1.164871	1.233284	-0.062740
C	2.527783	2.943492	1.413683
C	-0.286778	1.724707	-2.236345
C	-1.350695	1.338627	-1.438277
C	-3.446501	1.170430	0.606723
C	-4.407408	0.228743	0.947933
C	-3.819084	2.436737	0.172089
C	-5.751227	0.555085	0.842824
C	-5.167883	2.743997	0.060154
C	-6.138921	1.808917	0.391098
H	3.262757	-1.569488	1.532824
H	4.034198	-2.525057	-1.256996
H	5.645708	-2.382425	1.340888
H	6.222151	-3.013454	-0.197929
H	5.868088	-1.302344	-0.035209
H	2.720907	-4.286449	-0.115541
H	3.703867	-4.109115	1.338393
H	4.420993	-4.728037	-0.146109
H	1.109515	-2.078647	2.200892
H	1.875699	-1.642301	-1.993402
H	3.225122	2.377763	-0.450107
H	-1.264721	-2.491140	1.722650
H	-0.485157	-2.040742	-2.470958
H	0.197482	1.392008	1.573150
H	1.791098	2.267823	-2.319719
H	-0.429085	1.805841	-3.305805
H	-2.309508	1.114463	-1.887932
H	-4.103071	-0.750091	1.294875
H	-3.074631	3.183387	-0.074220
H	-6.497806	-0.181990	1.108991
H	-5.457247	3.729166	-0.282493
H	-7.188353	2.057033	0.301807

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	1.732198
O2	C14	1.427943
O2	C11	1.343474
O3	C11	1.200967
O4	C25	1.367982
O4	C21	1.361805
N5	C22	1.148298
C6	H31	1.094448
C6	C11	1.509688
C6	C8	1.518423
C6	C7	1.534933
C7	H32	1.094264
C7	C10	1.523753
C7	C9	1.524762
C8	C13	1.393051
C8	C12	1.390001
C9	H33	1.092689
C9	H34	1.091061
C9	H35	1.090903
C10	H37	1.092823
C10	H36	1.090389
C10	H38	1.091037
C12	C15	1.387690
C12	H39	1.083094
C13	H40	1.082852
C13	C16	1.385168
C14	C22	1.462104
C14	C17	1.508444
C14	H41	1.093858
C15	H42	1.081679
C15	C18	1.384508
C16	C18	1.385610
C16	H43	1.081659
C17	C20	1.386555
C17	C19	1.390370
C19	H44	1.084339
C19	C21	1.384710
C20	H45	1.082246
C20	C23	1.388940
C21	C24	1.392024
C23	H46	1.081933
C23	C24	1.384879
C24	H47	1.082479
C25	C27	1.389697
C25	C26	1.387999
C26	C28	1.386866
C26	H48	1.082176
C27	C29	1.387875
C27	H49	1.082758
C28	H50	1.082361
C28	C30	1.387969
C29	C30	1.388097
C29	H51	1.082449
C30	H52	1.082055

Solvation input


CPCM Dielectric	-0.03069843Eh
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	-1706.65586265	Eh
Nuclear Repulsion	3067.58117733	Eh
Electronic Energy	-4774.23703998	Eh
One Electron Energy	-8430.08516779	Eh
Two Electron Energy	3655.84812781	Eh
Potential Energy	-3407.20677653	Eh
Kinetic Energy	1700.55091388	Eh
Virial Ratio	2.00358998
Dispersion correction	-0.034474394	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.34580	-16.59230	-0.24650
y	-9.73285	8.65232	-1.08053
z	-1.11872	0.04033	-1.07839
μ [Debye]			3.93052

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.65586265	Eh
Final Single Point Energy	-1706.69033705
CPCM Dielectric	-0.03069843	Eh
Nuclear Repulsion	3067.58117733	Eh
Dispersion correction	-0.034474394	Eh

Report data

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