Cyhalothrin_CONF189_water

Title:	Cyhalothrin_CONF189_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456028
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_CONF189_water
Cl	1.633088	-0.251111	-1.075118
F	4.076363	0.418624	0.613518
F	4.604933	-0.170555	-1.380761
F	5.061756	-1.465721	0.276452
O	-1.812958	-1.196595	0.193949
O	-1.699977	-3.103357	-0.958691
O	-2.021850	3.876716	0.347376
N	-2.827671	-0.752080	-3.042501
C	0.575897	-3.874121	1.055208
C	1.211612	-3.165472	-0.088466
C	0.029138	-2.525641	0.609112
C	-0.181867	-5.150942	0.794335
C	1.272213	-3.852725	2.394341
C	2.539260	-2.526433	0.028483
C	-1.225919	-2.358507	-0.136387
C	2.811691	-1.289607	-0.362921
C	-3.040654	-0.859845	-0.435485
C	4.147609	-0.631738	-0.213232
C	-3.434711	0.507443	0.062632
C	-2.895941	-0.825558	-1.896240
C	-2.520906	1.549120	-0.050286
C	-4.685573	0.714585	0.620494
C	-2.864252	2.804276	0.426417
C	-5.024976	1.985898	1.066797
C	-4.120265	3.029420	0.980911
C	-0.660750	3.658337	0.321426
C	0.069735	4.233698	-0.704957
C	-0.036165	2.923757	1.321554
C	1.449472	4.072628	-0.726575
C	1.339207	2.755445	1.277217
C	2.086210	3.328288	0.255397
H	1.001010	-3.574976	-1.073496
H	0.262607	-1.701224	1.272463
H	0.489924	-5.999866	0.929757
H	-1.005101	-5.266653	1.500629
H	-0.586214	-5.213656	-0.212788
H	1.771759	-2.903677	2.591642
H	0.554787	-4.021302	3.198098
H	2.022340	-4.643711	2.446543
H	3.341462	-3.119785	0.452993
H	-3.815972	-1.593537	-0.195517
H	-1.552783	1.375547	-0.504853
H	-5.387491	-0.104301	0.707188
H	-5.999656	2.160862	1.501494
H	-4.380794	4.015952	1.342138
H	-0.432831	4.804247	-1.475191
H	-0.615440	2.484321	2.124020
H	2.024168	4.523933	-1.524379
H	1.828263	2.177000	2.049722
H	3.159189	3.196761	0.227571

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	1.724762
F2	C18	1.338601
F3	C18	1.336024
F4	C18	1.330783
O5	C15	1.343047
O5	C17	1.420150
O6	C15	1.206531
O7	C23	1.366022
O7	C26	1.378752
N8	C20	1.150641
C9	C11	1.521954
C9	C13	1.509500
C9	C10	1.488055
C9	C12	1.507492
C10	C11	1.514676
C10	C14	1.478072
C10	H32	1.087350
C11	H33	1.083608
C11	C15	1.469310
C12	H35	1.090850
C12	H36	1.087072
C12	H34	1.091015
C13	H37	1.090489
C13	H39	1.091364
C13	H38	1.090479
C14	C16	1.325577
C14	H40	1.084345
C16	C18	1.496621
C17	C20	1.468306
C17	H41	1.094078
C17	C19	1.507607
C19	C22	1.385198
C19	C21	1.390281
C21	H42	1.083522
C21	C23	1.385839
C22	C24	1.389467
C22	H43	1.082025
C23	C25	1.391302
C24	C25	1.383769
C24	H44	1.081469
C25	H45	1.082407
C26	C28	1.389234
C26	C27	1.384959
C27	C29	1.389275
C27	H46	1.082293
C28	H47	1.082874
C28	C30	1.386342
C29	H48	1.081870
C29	C31	1.386992
C30	C31	1.389345
C30	H49	1.081914
C31	H50	1.081368

Solvation input


CPCM Dielectric	-0.04136340Eh
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	-1928.17238606	Eh
Nuclear Repulsion	3315.75500607	Eh
Electronic Energy	-5243.92739213	Eh
One Electron Energy	-9239.09637767	Eh
Two Electron Energy	3995.16898553	Eh
Potential Energy	-3849.79066378	Eh
Kinetic Energy	1921.61827772	Eh
Virial Ratio	2.00341072
Dispersion correction	-0.028444289	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.66710	22.75877	0.09168
y	-10.85225	9.68555	-1.16670
z	16.34401	-13.25456	3.08945
μ [Debye]			8.39728

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.17238606	Eh
Final Single Point Energy	-1928.20083035
CPCM Dielectric	-0.0413634	Eh
Nuclear Repulsion	3315.75500607	Eh
Dispersion correction	-0.028444289	Eh

Report data

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