Cyfluthrin_CONF190_water

Title:	Cyfluthrin_CONF190_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455226
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_CONF190_water
Cl	-2.310481	3.875036	-1.902712
Cl	-5.178805	3.974859	-1.582906
F	4.476417	-2.422395	2.357419
O	0.505045	0.781913	-1.247222
O	0.686363	2.126565	0.527628
O	2.567028	-3.495762	0.839800
N	2.389575	-0.013654	-3.836451
C	-2.120573	0.831179	1.206621
C	-2.289979	2.219903	0.696909
C	-1.453342	1.248449	-0.100948
C	-3.255744	-0.150301	1.050543
C	-1.304826	0.609813	2.454514
C	-3.577068	2.692495	0.141567
C	-0.003161	1.456905	-0.199950
C	-3.675410	3.412825	-0.965520
C	1.918134	0.829728	-1.407760
C	2.631903	-0.046676	-0.407437
C	2.161692	0.355055	-2.771023
C	2.242209	-1.372792	-0.264145
C	3.658496	0.471389	0.368077
C	2.868862	-2.177215	0.671913
C	4.300923	-0.334764	1.295758
C	3.889466	-1.641206	1.447212
C	1.245873	-3.868423	0.946566
C	0.890064	-5.086387	0.387598
C	0.314198	-3.092041	1.622226
C	-0.418452	-5.532591	0.510347
C	-0.992078	-3.547912	1.729053
C	-1.365147	-4.765608	1.175408
H	-1.722741	2.981490	1.226488
H	-1.909658	0.831315	-0.991114
H	-3.950307	-0.066736	1.888133
H	-3.820632	0.003545	0.131029
H	-2.875624	-1.173086	1.037696
H	-0.800544	-0.357548	2.424265
H	-0.554380	1.378858	2.622771
H	-1.967414	0.606583	3.321397
H	-4.489408	2.459489	0.678705
H	2.292113	1.856542	-1.346902
H	1.449446	-1.785675	-0.877837
H	3.961021	1.503956	0.254761
H	5.100820	0.053584	1.912282
H	1.628982	-5.679477	-0.135749
H	0.596061	-2.146034	2.067136
H	-0.697472	-6.483062	0.075021
H	-1.719490	-2.944789	2.256764
H	-2.385181	-5.114344	1.263698

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	1.719011
Cl2	C15	1.719664
F3	C23	1.335382
O4	C16	1.422983
O4	C14	1.345610
O5	C14	1.205511
O6	C24	1.376854
O6	C21	1.363032
N7	C18	1.150223
C8	C12	1.507210
C8	C9	1.488979
C8	C10	1.526122
C8	C11	1.508733
C9	C13	1.479306
C9	H30	1.087303
C9	C10	1.510053
C10	H31	1.083799
C10	C14	1.468428
C11	H34	1.091213
C11	H33	1.090079
C11	H32	1.091310
C12	H36	1.087617
C12	H35	1.091331
C12	H37	1.091109
C13	H38	1.084054
C13	C15	1.324458
C16	C17	1.509369
C16	C18	1.463940
C16	H39	1.094491
C17	C20	1.386977
C17	C19	1.389596
C19	C21	1.384195
C19	H40	1.084234
C20	C22	1.386790
C20	H41	1.081923
C21	C23	1.389254
C22	H42	1.082013
C22	C23	1.378051
C24	C26	1.388274
C24	C25	1.386536
C25	C27	1.387941
C25	H43	1.082427
C26	H44	1.082738
C26	C28	1.387655
C27	C29	1.388092
C27	H45	1.082015
C28	H46	1.082296
C28	C29	1.388700
C29	H47	1.081611

Solvation input


CPCM Dielectric	-0.03839358Eh
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	-2149.92312660	Eh
Nuclear Repulsion	3007.76083547	Eh
Electronic Energy	-5157.68396207	Eh
One Electron Energy	-8928.37891544	Eh
Two Electron Energy	3770.69495337	Eh
Potential Energy	-4293.38855249	Eh
Kinetic Energy	2143.46542589	Eh
Virial Ratio	2.00301274
Dispersion correction	-0.027188470	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.21316	2.64593	-1.56723
y	-21.45834	21.47682	0.01848
z	19.10558	-17.24706	1.85852
μ [Debye]			6.17958

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.9231266	Eh
Final Single Point Energy	-2149.95031507
CPCM Dielectric	-0.03839358	Eh
Nuclear Repulsion	3007.76083547	Eh
Dispersion correction	-0.027188470	Eh

Report data

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