Cyfluthrin_CONF4_water

Title:	Cyfluthrin_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455286
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_CONF4_water
Cl	-2.753532	-0.653842	-2.415328
Cl	-4.856634	-0.940230	-0.462627
F	3.793919	-2.907937	-1.400007
O	1.207872	2.081911	1.312355
O	1.088752	2.240385	-0.911181
O	1.993253	-2.921308	0.519452
N	3.792383	4.026154	0.277927
C	-1.797547	3.285338	-0.326851
C	-1.877609	1.832238	-0.682273
C	-0.916087	2.290377	0.404847
C	-2.883298	3.923372	0.506466
C	-1.223949	4.227021	-1.357660
C	-3.024771	1.002918	-0.300085
C	0.528625	2.201094	0.155095
C	-3.473074	-0.048130	-0.974360
C	2.612942	1.893837	1.228062
C	2.989834	0.619226	0.504924
C	3.256649	3.084742	0.664121
C	2.328149	-0.543828	0.886465
C	3.946241	0.581892	-0.496252
C	2.582216	-1.733549	0.226435
C	4.237029	-0.617575	-1.130992
C	3.544939	-1.751402	-0.777643
C	0.732247	-2.973532	1.067522
C	0.526221	-3.941485	2.039273
C	-0.307866	-2.158272	0.638239
C	-0.736769	-4.095139	2.592870
C	-1.560202	-2.314442	1.215207
C	-1.782498	-3.276546	2.190601
H	-1.399307	1.571302	-1.619432
H	-1.212772	2.080730	1.425864
H	-3.232179	3.290227	1.321004
H	-2.512480	4.847555	0.951652
H	-3.742371	4.176908	-0.116477
H	-0.684292	5.046664	-0.880888
H	-0.554587	3.741829	-2.062891
H	-2.041488	4.663237	-1.933401
H	-3.560167	1.261694	0.605585
H	2.938612	1.833093	2.269656
H	1.601640	-0.519243	1.688997
H	4.472945	1.474662	-0.805344
H	4.981110	-0.662779	-1.915288
H	1.347199	-4.573215	2.353942
H	-0.159509	-1.408845	-0.130111
H	-0.897132	-4.853854	3.347388
H	-2.370184	-1.674625	0.895166
H	-2.765041	-3.388740	2.628833

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	1.720760
Cl2	C15	1.723935
F3	C23	1.336750
O4	C16	1.420105
O4	C14	1.347157
O5	C14	1.205085
O6	C21	1.357758
O6	C24	1.375952
N7	C18	1.149962
C8	C12	1.509420
C8	C9	1.498077
C8	C10	1.517334
C8	C11	1.510086
C9	H30	1.084033
C9	C10	1.521922
C9	C13	1.466226
C10	H31	1.083720
C10	C14	1.468857
C11	H34	1.091029
C11	H33	1.090784
C11	H32	1.089065
C12	H36	1.086650
C12	H35	1.091034
C12	H37	1.090932
C13	C15	1.326772
C13	H38	1.083445
C16	C17	1.513146
C16	C18	1.466507
C16	H39	1.093009
C17	C19	1.391436
C17	C20	1.385085
C19	H40	1.082810
C19	C21	1.384061
C20	H41	1.081662
C20	C22	1.387867
C21	C23	1.391160
C22	H42	1.082044
C22	C23	1.374557
C24	C26	1.389521
C24	C25	1.386968
C25	H43	1.082638
C25	C27	1.387524
C26	H44	1.083519
C26	C28	1.387669
C27	H45	1.081971
C27	C29	1.387611
C28	H46	1.080677
C28	C29	1.387967
C29	H47	1.081677

Solvation input


CPCM Dielectric	-0.03968136Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2149.92333848	Eh
Nuclear Repulsion	3077.92362496	Eh
Electronic Energy	-5227.84696344	Eh
One Electron Energy	-9068.97412432	Eh
Two Electron Energy	3841.12716088	Eh
Potential Energy	-4293.38377781	Eh
Kinetic Energy	2143.46043933	Eh
Virial Ratio	2.00301517
Dispersion correction	-0.027715470	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.60558	0.99639	-1.60919
y	20.67784	-20.36398	0.31386
z	12.78121	-10.51793	2.26329
μ [Debye]			7.10361

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92333848	Eh
Final Single Point Energy	-2149.95105395
CPCM Dielectric	-0.03968136	Eh
Nuclear Repulsion	3077.92362496	Eh
Dispersion correction	-0.027715470	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License