Fenvalerate_CONF35_octanol

Title:	Fenvalerate_CONF35_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459749
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_CONF35_octanol
Cl	-3.209953	-3.630536	0.318585
O	2.215837	0.450495	-0.824737
O	2.896791	0.811944	1.263399
O	-2.215517	2.214787	0.908178
N	4.679299	2.785077	-0.841675
C	2.399203	-1.449857	0.577502
C	3.319990	-2.220000	-0.397109
C	0.951620	-1.887937	0.496277
C	4.763846	-1.746955	-0.267003
C	3.224474	-3.716444	-0.126218
C	2.534910	0.044247	0.414727
C	0.240560	-1.911695	-0.702588
C	0.321600	-2.355261	1.644895
C	2.253011	1.840324	-1.091362
C	-1.049514	-2.416541	-0.759093
C	-0.966351	-2.868569	1.605858
C	1.206920	2.631913	-0.331162
C	-1.636969	-2.910461	0.395621
C	-0.016771	2.027622	-0.068155
C	1.428007	3.953804	0.030621
C	-1.016852	2.759017	0.557748
C	3.613002	2.364039	-0.910664
C	0.418493	4.668850	0.658740
C	-0.807270	4.082607	0.920406
C	-2.880885	1.328889	0.108556
C	-3.727183	0.440753	0.761381
C	-2.799010	1.336381	-1.278193
C	-4.503399	-0.435478	0.020543
C	-3.569599	0.438094	-2.005177
C	-4.423368	-0.448632	-1.365725
H	2.752255	-1.657226	1.591223
H	2.984470	-2.034521	-1.421828
H	4.894972	-0.697334	-0.538486
H	5.130926	-1.874777	0.753801
H	5.413353	-2.325360	-0.925424
H	3.898041	-4.265176	-0.786093
H	2.219503	-4.105342	-0.292627
H	3.506843	-3.950501	0.903019
H	0.691412	-1.559658	-1.621160
H	0.850553	-2.342833	2.590001
H	2.040158	1.913431	-2.161800
H	-1.579302	-2.443260	-1.701765
H	-1.427069	-3.248142	2.507961
H	-0.194308	0.994540	-0.340736
H	2.376527	4.437064	-0.165253
H	0.590679	5.697698	0.945854
H	-1.595246	4.639915	1.410621
H	-3.784033	0.450056	1.842848
H	-2.155346	2.033205	-1.799404
H	-5.168224	-1.117181	0.533578
H	-3.502559	0.443335	-3.085588
H	-5.024673	-1.139881	-1.941199

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	1.731682
O2	C14	1.415661
O2	C11	1.342802
O3	C11	1.200234
O4	C21	1.362272
O4	C25	1.366355
N5	C22	1.148487
C6	C11	1.509059
C6	H31	1.093288
C6	C8	1.514598
C6	C7	1.546233
C7	C10	1.523762
C7	H32	1.094086
C7	C9	1.524933
C8	C13	1.390913
C8	C12	1.394076
C9	H35	1.090839
C9	H34	1.092304
C9	H33	1.092063
C10	H38	1.092632
C10	H36	1.090979
C10	H37	1.090367
C12	C15	1.386490
C12	H39	1.082115
C13	C16	1.387021
C13	H40	1.083130
C14	C17	1.516187
C14	C22	1.468504
C14	H41	1.093841
C15	H42	1.081675
C15	C18	1.386515
C16	H43	1.081724
C16	C18	1.384253
C17	C20	1.388223
C17	C19	1.389878
C19	C21	1.388112
C19	H44	1.083087
C20	H45	1.082403
C20	C23	1.387423
C21	C24	1.388285
C23	H46	1.081948
C23	C24	1.383707
C24	H47	1.082501
C25	C26	1.389671
C25	C27	1.389184
C26	H48	1.083000
C26	C28	1.385328
C27	H49	1.082371
C27	C29	1.388968
C28	H50	1.081627
C28	C30	1.388639
C29	C30	1.387121
C29	H51	1.082502
C30	H52	1.081926

Solvation input


CPCM Dielectric	-0.03462224Eh
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	-1706.65394690	Eh
Nuclear Repulsion	3059.86282870	Eh
Electronic Energy	-4766.51677560	Eh
One Electron Energy	-8414.31095416	Eh
Two Electron Energy	3647.79417856	Eh
Potential Energy	-3407.18938684	Eh
Kinetic Energy	1700.53543994	Eh
Virial Ratio	2.00359799
Dispersion correction	-0.033331925	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.38451	-17.42664	-1.04213
y	-6.29067	5.27664	-1.01403
z	-4.06993	2.81049	-1.25943
μ [Debye]			4.88955

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.6539469	Eh
Final Single Point Energy	-1706.68727882
CPCM Dielectric	-0.03462224	Eh
Nuclear Repulsion	3059.8628287	Eh
Dispersion correction	-0.033331925	Eh

Report data

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