Cyhalothrin_CONF43_water

Title:	Cyhalothrin_CONF43_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456059
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_CONF43_water
Cl	4.608744	-0.863508	0.153482
F	4.508399	-4.630791	-0.766767
F	5.451386	-3.655808	0.906690
F	6.055081	-3.170698	-1.094953
O	-1.766127	-1.594094	0.470332
O	-0.319050	0.106236	0.595700
O	-3.730443	3.907079	0.212029
N	-4.584495	-2.488442	1.918849
C	0.722182	-1.414495	-1.994954
C	1.700120	-1.494411	-0.852447
C	0.251760	-1.873272	-0.630863
C	0.362858	-0.042091	-2.507960
C	0.735878	-2.462456	-3.079883
C	2.716774	-2.544407	-0.786259
C	-0.592219	-0.999626	0.202577
C	3.970998	-2.378584	-0.381916
C	-2.732455	-0.808102	1.162050
C	4.993255	-3.467312	-0.336565
C	-3.311132	0.269854	0.276154
C	-3.760951	-1.760741	1.579638
C	-3.253236	1.590534	0.692274
C	-3.856554	-0.064040	-0.958732
C	-3.727824	2.587872	-0.150075
C	-4.338523	0.941872	-1.780631
C	-4.267595	2.270381	-1.387295
C	-2.663799	4.449629	0.885578
C	-1.350027	4.064240	0.647081
C	-2.952930	5.463585	1.788140
C	-0.325144	4.700956	1.333266
C	-1.916547	6.097812	2.457354
C	-0.599642	5.716663	2.239101
H	1.987222	-0.534060	-0.440585
H	0.023301	-2.930507	-0.557563
H	-0.660007	-0.030880	-2.888700
H	0.454329	0.739610	-1.757015
H	1.025363	0.221193	-3.333720
H	0.892634	-3.471406	-2.701467
H	-0.217005	-2.458204	-3.610939
H	1.521241	-2.247590	-3.806281
H	2.421437	-3.540729	-1.093040
H	-2.307835	-0.370341	2.070980
H	-2.832445	1.832817	1.660584
H	-3.906043	-1.096421	-1.281507
H	-4.764650	0.694216	-2.743376
H	-4.632328	3.057075	-2.035125
H	-1.115983	3.280196	-0.062052
H	-3.980960	5.756604	1.959426
H	0.697632	4.398947	1.149989
H	-2.144797	6.889529	3.158684
H	0.205820	6.207639	2.768400

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	1.728822
F2	C18	1.331857
F3	C18	1.338319
F4	C18	1.338136
O5	C15	1.342812
O5	C17	1.424797
O6	C15	1.205030
O7	C26	1.373229
O7	C23	1.368003
N8	C20	1.150147
C9	C11	1.514106
C9	C10	1.506012
C9	C12	1.508569
C9	C13	1.508470
C10	C11	1.513401
C10	H32	1.083666
C10	C14	1.463030
C11	C15	1.473153
C11	H33	1.084118
C12	H35	1.087815
C12	H36	1.090922
C12	H34	1.091486
C13	H39	1.091154
C13	H38	1.090882
C13	H37	1.088922
C14	C16	1.328182
C14	H40	1.083511
C16	C18	1.494120
C17	H41	1.094573
C17	C20	1.462773
C17	C19	1.510519
C19	C22	1.390652
C19	C21	1.385894
C21	H42	1.083231
C21	C23	1.389053
C22	H43	1.082794
C22	C24	1.385522
C23	C25	1.386675
C24	H44	1.081571
C24	C25	1.387328
C25	H45	1.082405
C26	C28	1.387920
C26	C27	1.389749
C27	H46	1.082761
C27	C29	1.388035
C28	H47	1.082610
C28	C30	1.387149
C29	H48	1.082068
C29	C31	1.388361
C30	H49	1.082025
C30	C31	1.388217
C31	H50	1.081658

Solvation input


CPCM Dielectric	-0.03909015Eh
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	-1928.17564895	Eh
Nuclear Repulsion	3108.99316801	Eh
Electronic Energy	-5037.16881697	Eh
One Electron Energy	-8824.57901495	Eh
Two Electron Energy	3787.41019799	Eh
Potential Energy	-3849.77491226	Eh
Kinetic Energy	1921.59926330	Eh
Virial Ratio	2.00342235
Dispersion correction	-0.025568416	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.46757	37.34228	-0.12529
y	27.22851	-26.72469	0.50382
z	-12.05703	10.38990	-1.66713
μ [Debye]			4.43822

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.17564895	Eh
Final Single Point Energy	-1928.20121737
CPCM Dielectric	-0.03909015	Eh
Nuclear Repulsion	3108.99316801	Eh
Dispersion correction	-0.025568416	Eh

Report data

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