Cyfluthrin_CONF110_octanol

Title:	Cyfluthrin_CONF110_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455028
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H18Cl2FNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cyfluthrin_CONF110_octanol
Cl	-5.121877	2.835983	1.179756
Cl	-5.206489	5.411727	-0.118122
F	3.262185	-3.691807	-1.496486
O	1.183349	2.091694	-0.098416
O	-0.373520	0.836245	0.897443
O	3.102897	-3.360315	1.224926
N	4.351367	2.843007	0.387493
C	-1.926865	1.717551	-1.727938
C	-2.492725	2.391655	-0.509599
C	-1.002052	2.445011	-0.769059
C	-2.099409	2.350077	-3.087546
C	-1.948419	0.209671	-1.771128
C	-3.262764	3.638370	-0.604890
C	-0.084776	1.696865	0.108019
C	-4.372965	3.915198	0.066848
C	2.193409	1.386302	0.608174
C	2.447835	0.012616	0.031890
C	3.393402	2.216457	0.478469
C	2.587982	-1.073456	0.883977
C	2.558200	-0.158477	-1.342038
C	2.869125	-2.329104	0.370995
C	2.817911	-1.415423	-1.864186
C	2.983126	-2.481207	-1.005561
C	2.382616	-4.522308	1.119290
C	1.099038	-4.571190	0.594468
C	2.994818	-5.667240	1.610822
C	0.435842	-5.790590	0.551129
C	2.316292	-6.874885	1.566684
C	1.036762	-6.945145	1.030853
H	-2.791554	1.712886	0.281085
H	-0.602537	3.381232	-1.142623
H	-1.982192	3.432788	-3.076202
H	-1.359757	1.951170	-3.783707
H	-3.088632	2.124121	-3.489993
H	-1.954925	-0.252087	-0.785997
H	-2.846645	-0.126019	-2.292030
H	-1.086846	-0.175815	-2.320057
H	-2.899093	4.407407	-1.275868
H	1.956465	1.313962	1.674843
H	2.494593	-0.951203	1.956515
H	2.451797	0.680409	-2.017673
H	2.912957	-1.565040	-2.931722
H	0.606883	-3.678941	0.227089
H	3.995351	-5.609576	2.021171
H	-0.563849	-5.830830	0.138193
H	2.797644	-7.766771	1.946823
H	0.512546	-7.890701	0.989861

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	C15	1.721667
Cl2	C15	1.722955
F3	C23	1.335827
O4	C16	1.420235
O4	C14	1.344115
O5	C14	1.203009
O6	C24	1.371201
O6	C21	1.359133
N7	C18	1.148276
C8	C12	1.508652
C8	C10	1.517869
C8	C11	1.509435
C8	C9	1.502985
C9	C10	1.514025
C9	C13	1.468448
C9	H30	1.084070
C10	H31	1.084284
C10	C14	1.473222
C11	H33	1.091262
C11	H32	1.089097
C11	H34	1.091596
C12	H37	1.091893
C12	H36	1.091255
C12	H35	1.088001
C13	C15	1.326805
C13	H38	1.083460
C16	H39	1.095061
C16	C18	1.464911
C16	C17	1.511241
C17	C20	1.388932
C17	C19	1.387532
C19	H40	1.083515
C19	C21	1.385223
C20	H41	1.082374
C20	C22	1.385641
C21	C23	1.389618
C22	H42	1.082152
C22	C23	1.378560
C24	C26	1.388259
C24	C25	1.387588
C25	H43	1.083186
C25	C27	1.388756
C26	H44	1.082949
C26	C28	1.385912
C27	H45	1.082367
C27	C29	1.387169
C28	H46	1.082435
C28	C29	1.388974
C29	H47	1.081924

Solvation input


CPCM Dielectric	-0.03330637Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2149.93910424	Eh
Nuclear Repulsion	2866.64047675	Eh
Electronic Energy	-5016.57958099	Eh
One Electron Energy	-8646.25353596	Eh
Two Electron Energy	3629.67395497	Eh
Potential Energy	-4293.40146356	Eh
Kinetic Energy	2143.46235932	Eh
Virial Ratio	2.00302163
Dispersion correction	-0.023932830	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.65054	-10.63575	-0.98522
y	-21.62096	21.09213	-0.52883
z	-12.69283	11.24322	-1.44962
μ [Debye]			4.65344

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93910424	Eh
Final Single Point Energy	-2149.96303707
CPCM Dielectric	-0.03330637	Eh
Nuclear Repulsion	2866.64047675	Eh
Dispersion correction	-0.023932830	Eh

Report data

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