Cyfluthrin_CONF377_water

Title:	Cyfluthrin_CONF377_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455278
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_CONF377_water
Cl	-2.538470	1.648581	-2.542229
Cl	-5.399676	1.726047	-2.146712
F	4.112526	-3.621743	1.260797
O	0.663204	1.454945	0.254268
O	0.586109	3.549669	-0.506416
O	1.868805	-3.502895	-0.283831
N	2.318147	1.625563	-2.718684
C	-2.004689	3.662404	1.308422
C	-2.359314	3.540012	-0.130208
C	-1.370146	2.560435	0.463983
C	-2.990393	3.177450	2.342713
C	-1.196961	4.852242	1.759784
C	-3.684605	3.056706	-0.573552
C	0.027796	2.617778	0.019403
C	-3.852686	2.251486	-1.611759
C	2.028722	1.379183	-0.127494
C	2.565478	0.031288	0.276355
C	2.164825	1.540725	-1.581568
C	1.929029	-1.131578	-0.149138
C	3.712652	-0.044555	1.049673
C	2.451241	-2.363839	0.190226
C	4.243594	-1.280508	1.393835
C	3.613037	-2.421586	0.954991
C	1.389126	-4.429754	0.612813
C	1.018478	-4.100524	1.908915
C	1.256635	-5.728676	0.141326
C	0.524827	-5.096397	2.741650
C	0.754224	-6.708713	0.983206
C	0.391581	-6.400523	2.288051
H	-1.913155	4.285633	-0.783874
H	-1.738151	1.562346	0.671147
H	-3.723592	3.955443	2.562111
H	-3.531595	2.287224	2.021986
H	-2.476883	2.934780	3.273709
H	-0.580745	4.600082	2.623375
H	-0.548615	5.251905	0.984336
H	-1.873629	5.653092	2.061407
H	-4.567594	3.398994	-0.046034
H	2.613411	2.170434	0.351008
H	1.033849	-1.091070	-0.758422
H	4.204719	0.859144	1.383882
H	5.143046	-1.353645	1.990372
H	1.101625	-3.086001	2.277947
H	1.547101	-5.967940	-0.873703
H	0.239978	-4.841499	3.753890
H	0.653787	-7.721345	0.615360
H	0.007251	-7.169807	2.943828

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	1.719428
Cl2	C15	1.719139
F3	C23	1.335434
O4	C16	1.419902
O4	C14	1.345766
O5	C14	1.206905
O6	C21	1.364335
O6	C24	1.375911
N7	C18	1.150538
C8	C11	1.508824
C8	C12	1.507271
C8	C9	1.486740
C8	C10	1.526453
C9	H30	1.087331
C9	C13	1.478694
C9	C10	1.513634
C10	H31	1.083756
C10	C14	1.468054
C11	H34	1.090566
C11	H32	1.091325
C11	H33	1.090077
C12	H37	1.090971
C12	H35	1.090457
C12	H36	1.086923
C13	H38	1.084023
C13	C15	1.324577
C16	C18	1.469337
C16	H39	1.094031
C16	C17	1.505995
C17	C20	1.385562
C17	C19	1.392253
C19	H40	1.083612
C19	C21	1.380703
C20	H41	1.081895
C20	C22	1.388498
C21	C23	1.392110
C22	H42	1.081767
C22	C23	1.375589
C24	C26	1.388183
C24	C25	1.387679
C25	H43	1.082753
C25	C27	1.388849
C26	H44	1.082544
C26	C28	1.386236
C27	H45	1.082008
C27	C29	1.387174
C28	H46	1.082045
C28	C29	1.388925
C29	H47	1.081458

Solvation input


CPCM Dielectric	-0.04126969Eh
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	-2149.92422915	Eh
Nuclear Repulsion	2905.64845673	Eh
Electronic Energy	-5055.57268588	Eh
One Electron Energy	-8725.09053435	Eh
Two Electron Energy	3669.51784847	Eh
Potential Energy	-4293.38992126	Eh
Kinetic Energy	2143.46569211	Eh
Virial Ratio	2.00301313
Dispersion correction	-0.023843537	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.70278	-3.39255	-0.68977
y	5.12583	-4.77054	0.35529
z	28.37249	-24.66539	3.70709
μ [Debye]			9.62685

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92422915	Eh
Final Single Point Energy	-2149.94807268
CPCM Dielectric	-0.04126969	Eh
Nuclear Repulsion	2905.64845673	Eh
Dispersion correction	-0.023843537	Eh

Report data

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