Cyhalothrin_CONF140_water

Title:	Cyhalothrin_CONF140_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456021
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H19ClF3NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
Cyhalothrin_CONF140_water
Cl	4.584784	-1.999216	1.031680
F	4.305500	-5.170582	-1.189503
F	5.073856	-4.954396	0.808842
F	6.006239	-3.904531	-0.811435
O	-1.814464	-1.727108	-0.050960
O	-0.286622	-0.494967	1.020838
O	-3.261034	3.709240	1.464993
N	-4.998823	-2.490137	0.309321
C	1.169812	-1.173801	-1.734011
C	1.869072	-1.790805	-0.548063
C	0.381334	-1.989654	-0.733053
C	1.040354	0.329096	-1.761704
C	1.329885	-1.775382	-3.108514
C	2.754043	-2.945499	-0.711059
C	-0.556864	-1.319717	0.184725
C	3.919932	-3.123358	-0.100045
C	-2.846153	-1.049769	0.659629
C	4.821094	-4.295333	-0.327149
C	-3.068630	0.349141	0.135430
C	-4.043281	-1.866122	0.453313
C	-3.036607	1.418377	1.016743
C	-3.282274	0.557635	-1.222310
C	-3.242519	2.704662	0.537190
C	-3.478744	1.848853	-1.686416
C	-3.467682	2.928450	-0.814927
C	-2.721551	4.937014	1.164548
C	-3.390365	6.052368	1.647464
C	-1.527107	5.068873	0.466809
C	-2.854552	7.314149	1.431227
C	-1.010233	6.337871	0.247849
C	-1.667816	7.463648	0.726647
H	2.146734	-1.085295	0.226387
H	0.052709	-2.959107	-1.090002
H	1.878541	0.755163	-2.317100
H	0.119847	0.625359	-2.271129
H	1.041310	0.783506	-0.772088
H	1.325502	-2.863990	-3.103967
H	0.511129	-1.449408	-3.752503
H	2.264103	-1.441566	-3.563835
H	2.432030	-3.720616	-1.396332
H	-2.641844	-1.029373	1.734909
H	-2.857495	1.256630	2.072884
H	-3.303795	-0.274698	-1.914503
H	-3.654374	2.021010	-2.740029
H	-3.637524	3.928510	-1.192947
H	-4.318360	5.933021	2.191998
H	-0.997317	4.198467	0.100640
H	-3.374973	8.183721	1.810758
H	-0.080240	6.442337	-0.296000
H	-1.255855	8.448992	0.555066

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	C16	1.728157
F2	C18	1.332499
F3	C18	1.337433
F4	C18	1.338592
O5	C17	1.424116
O5	C15	1.342785
O6	C15	1.205126
O7	C23	1.367603
O7	C26	1.374314
N8	C20	1.150299
C9	C13	1.508901
C9	C12	1.508717
C9	C11	1.513020
C9	C10	1.508685
C10	C14	1.463919
C10	C11	1.512325
C10	H32	1.083796
C11	H33	1.084088
C11	C15	1.473549
C12	H34	1.092042
C12	H35	1.092986
C12	H36	1.088958
C13	H39	1.091565
C13	H38	1.091486
C13	H37	1.088626
C14	C16	1.328258
C14	H40	1.083558
C16	C18	1.495725
C17	H41	1.094708
C17	C20	1.463596
C17	C19	1.510374
C19	C22	1.390170
C19	C21	1.386003
C21	C23	1.388128
C21	H42	1.083364
C22	C24	1.386088
C22	H43	1.082762
C23	C25	1.388884
C24	H44	1.081935
C24	C25	1.387496
C25	H45	1.082527
C26	C27	1.387276
C26	C28	1.389577
C27	H46	1.082560
C27	C29	1.387784
C28	H47	1.082757
C28	C30	1.387609
C29	H48	1.082145
C29	C31	1.388209
C30	C31	1.388898
C30	H49	1.082392
C31	H50	1.081691

Solvation input


CPCM Dielectric	-0.04006980Eh
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	-1928.17575724	Eh
Nuclear Repulsion	3053.18031645	Eh
Electronic Energy	-4981.35607369	Eh
One Electron Energy	-8712.97551789	Eh
Two Electron Energy	3731.61944420	Eh
Potential Energy	-3849.75345363	Eh
Kinetic Energy	1921.57769639	Eh
Virial Ratio	2.00343367
Dispersion correction	-0.024972868	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.26623	34.37776	0.11153
y	41.98625	-40.37278	1.61347
z	-14.75683	12.85710	-1.89973
μ [Debye]			6.34162

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.17575724	Eh
Final Single Point Energy	-1928.20073011
CPCM Dielectric	-0.0400698	Eh
Nuclear Repulsion	3053.18031645	Eh
Dispersion correction	-0.024972868	Eh

Report data

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