Cyhalothrin_CONF78_water

Title:	Cyhalothrin_CONF78_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456078
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_CONF78_water
Cl	5.049959	-1.548095	-1.114217
F	4.341196	-5.244563	-0.169533
F	5.825556	-3.874679	0.575919
F	5.852664	-4.460010	-1.487094
O	-1.054145	-1.096932	0.881648
O	0.387948	0.348841	-0.028571
O	-3.419008	4.243318	-0.366938
N	-3.415242	-1.041270	3.190865
C	0.712171	-2.115274	-2.017804
C	1.926984	-1.949777	-1.145224
C	0.550092	-1.995959	-0.516765
C	0.351492	-0.963070	-2.921621
C	0.384115	-3.461737	-2.615419
C	2.830752	-3.062706	-0.856627
C	-0.000035	-0.783522	0.108240
C	4.155567	-2.993930	-0.804736
C	-1.759448	-0.006661	1.453496
C	5.039916	-4.151001	-0.470430
C	-2.550011	0.774120	0.428108
C	-2.674445	-0.605339	2.426730
C	-2.589506	2.156110	0.527619
C	-3.238561	0.109265	-0.579279
C	-3.354311	2.878842	-0.379340
C	-3.969978	0.848828	-1.495501
C	-4.040475	2.229948	-1.396716
C	-3.373923	4.943359	0.814153
C	-4.034484	4.519534	1.961078
C	-2.688258	6.149612	0.795005
C	-3.989370	5.314074	3.098119
C	-2.665349	6.940184	1.934922
C	-3.309209	6.524718	3.092477
H	2.382346	-0.967124	-1.189941
H	0.280329	-2.919330	-0.017193
H	-0.727309	-0.924127	-3.082880
H	0.672736	0.003113	-2.539860
H	0.826509	-1.103886	-3.893690
H	0.549798	-4.288409	-1.926189
H	-0.665048	-3.489330	-2.912939
H	0.986662	-3.639107	-3.507596
H	2.375503	-4.023480	-0.648245
H	-1.085614	0.657527	2.005066
H	-2.025909	2.654361	1.307151
H	-3.210639	-0.970020	-0.655121
H	-4.504215	0.344798	-2.289495
H	-4.622199	2.803518	-2.106727
H	-4.582333	3.585948	1.978852
H	-2.184161	6.469114	-0.108263
H	-4.499240	4.982013	3.992969
H	-2.134750	7.882979	1.915080
H	-3.283918	7.139618	3.981986

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	1.728049
F2	C18	1.332151
F3	C18	1.337322
F4	C18	1.337779
O5	C15	1.344445
O5	C17	1.418856
O6	C15	1.204780
O7	C23	1.366065
O7	C26	1.373705
N8	C20	1.150095
C9	C10	1.504844
C9	C12	1.508161
C9	C11	1.514471
C9	C13	1.509214
C10	C11	1.514241
C10	H32	1.083956
C10	C14	1.462428
C11	C15	1.470807
C11	H33	1.083955
C12	H35	1.087405
C12	H34	1.091482
C12	H36	1.091049
C13	H39	1.091102
C13	H38	1.090882
C13	H37	1.088979
C14	C16	1.327613
C14	H40	1.083403
C16	C18	1.494204
C17	H41	1.095184
C17	C19	1.511962
C17	C20	1.463837
C19	C21	1.386131
C19	C22	1.389591
C21	C23	1.389188
C21	H42	1.083312
C22	C24	1.386141
C22	H43	1.082307
C23	C25	1.388142
C24	C25	1.386442
C24	H44	1.081611
C25	H45	1.082359
C26	C27	1.389750
C26	C28	1.387642
C27	C29	1.387873
C27	H46	1.082607
C28	C30	1.387422
C28	H47	1.082630
C29	C31	1.388636
C29	H48	1.082122
C30	H49	1.082031
C30	C31	1.388201
C31	H50	1.081651

Solvation input


CPCM Dielectric	-0.04010169Eh
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	-1928.17542782	Eh
Nuclear Repulsion	3043.90546752	Eh
Electronic Energy	-4972.08089534	Eh
One Electron Energy	-8694.51236525	Eh
Two Electron Energy	3722.43146991	Eh
Potential Energy	-3849.78551292	Eh
Kinetic Energy	1921.61008510	Eh
Virial Ratio	2.00341658
Dispersion correction	-0.024694696	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.72379	44.77741	-0.94638
y	28.06825	-28.03150	0.03674
z	-6.57489	5.31486	-1.26004
μ [Debye]			4.00660

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.17542782	Eh
Final Single Point Energy	-1928.20012252
CPCM Dielectric	-0.04010169	Eh
Nuclear Repulsion	3043.90546752	Eh
Dispersion correction	-0.024694696	Eh

Report data

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