Cyfluthrin_CONF175_water

Title:	Cyfluthrin_CONF175_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455220
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_CONF175_water
Cl	-4.099313	4.997813	1.036420
Cl	-3.800125	6.558259	-1.370235
F	2.462992	-4.509973	-1.249100
O	0.763867	1.398549	-0.435032
O	-0.847534	0.956680	1.058383
O	1.078871	-3.996066	1.049516
N	3.896115	2.256023	0.159773
C	-2.747131	1.447235	-1.383749
C	-2.651626	2.722207	-0.600360
C	-1.381408	2.004771	-1.032743
C	-3.106532	1.481941	-2.849991
C	-3.297919	0.231941	-0.678008
C	-2.929127	4.033786	-1.196880
C	-0.512842	1.398860	-0.011852
C	-3.526345	5.049049	-0.585488
C	1.747913	0.788102	0.398209
C	1.992379	-0.635182	-0.029341
C	2.948305	1.611620	0.252884
C	1.480870	-1.672883	0.739574
C	2.674852	-0.912422	-1.207860
C	1.641028	-2.984404	0.326877
C	2.844657	-2.222707	-1.623246
C	2.318906	-3.241322	-0.857563
C	1.891209	-4.977848	1.569709
C	3.232922	-4.770042	1.858107
C	1.286695	-6.199458	1.832057
C	3.973877	-5.811655	2.401963
C	2.039168	-7.226448	2.381464
C	3.386703	-7.041250	2.663278
H	-2.893180	2.621464	0.451864
H	-0.848467	2.452032	-1.863799
H	-2.796264	0.552626	-3.330269
H	-4.186600	1.574655	-2.973904
H	-2.633303	2.300953	-3.389893
H	-2.817508	-0.678977	-1.038542
H	-3.189142	0.270360	0.402810
H	-4.363932	0.148052	-0.894213
H	-2.612406	4.199684	-2.219731
H	1.455923	0.824833	1.451262
H	0.951911	-1.470378	1.662663
H	3.082470	-0.112974	-1.813721
H	3.372944	-2.452976	-2.538753
H	3.706704	-3.813992	1.673007
H	0.238201	-6.344264	1.604465
H	5.020779	-5.651723	2.624290
H	1.567742	-8.179771	2.581329
H	3.972271	-7.847325	3.084602

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	1.720902
Cl2	C15	1.722933
F3	C23	1.335491
O4	C14	1.345016
O4	C16	1.426633
O5	C14	1.205382
O6	C24	1.376368
O6	C21	1.364437
N7	C18	1.149899
C8	C11	1.510046
C8	C12	1.509429
C8	C9	1.499458
C8	C10	1.516328
C9	C13	1.467339
C9	H30	1.084284
C9	C10	1.521553
C10	H31	1.083846
C10	C14	1.470970
C11	H34	1.089138
C11	H33	1.091099
C11	H32	1.091128
C12	H35	1.091124
C12	H37	1.090947
C12	H36	1.086957
C13	C15	1.327113
C13	H38	1.083540
C16	C18	1.462957
C16	H39	1.093402
C16	C17	1.506088
C17	C20	1.389798
C17	C19	1.389135
C19	C21	1.384217
C19	H40	1.083005
C20	C22	1.385000
C20	H41	1.082745
C21	C23	1.388677
C22	C23	1.378500
C22	H42	1.081787
C24	C26	1.388018
C24	C25	1.388002
C25	H43	1.082942
C25	C27	1.389155
C26	C28	1.386641
C26	H44	1.082639
C27	H45	1.082133
C27	C29	1.387430
C28	C29	1.389089
C28	H46	1.082134
C29	H47	1.081740

Solvation input


CPCM Dielectric	-0.03682046Eh
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	-2149.92505510	Eh
Nuclear Repulsion	2826.29570855	Eh
Electronic Energy	-4976.22076365	Eh
One Electron Energy	-8565.69229653	Eh
Two Electron Energy	3589.47153288	Eh
Potential Energy	-4293.36416471	Eh
Kinetic Energy	2143.43910961	Eh
Virial Ratio	2.00302595
Dispersion correction	-0.022965812	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.75102	-6.19484	-0.44382
y	-31.13013	29.83709	-1.29304
z	-3.14667	1.90900	-1.23767
μ [Debye]			4.68736

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.9250551	Eh
Final Single Point Energy	-2149.94802091
CPCM Dielectric	-0.03682046	Eh
Nuclear Repulsion	2826.29570855	Eh
Dispersion correction	-0.022965812	Eh

Report data

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