Cyhalothrin_CONF144_water

Title:	Cyhalothrin_CONF144_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456024
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_CONF144_water
Cl	1.232318	-0.273068	-1.038109
F	4.811341	-1.036313	0.248416
F	3.629577	0.734653	0.565918
F	4.148760	0.139839	-1.428063
O	-1.884727	-1.373596	0.446213
O	-1.804535	-3.226264	-0.792745
O	-1.694674	3.670270	0.887482
N	-2.559373	-0.702916	-2.834648
C	0.620844	-4.078121	1.010691
C	1.152217	-3.162276	-0.033166
C	-0.056232	-2.738575	0.787606
C	-0.032528	-5.368893	0.582372
C	1.361617	-4.191502	2.321458
C	2.407059	-2.393094	0.106591
C	-1.319228	-2.532061	0.066193
C	2.536575	-1.142126	-0.314696
C	-3.023005	-0.919221	-0.265911
C	3.789912	-0.328682	-0.228804
C	-3.354297	0.467270	0.229036
C	-2.741608	-0.838362	-1.706578
C	-2.332276	1.404694	0.337951
C	-4.665428	0.805536	0.518987
C	-2.639021	2.696924	0.732446
C	-4.954921	2.103936	0.921399
C	-3.952585	3.051692	1.026218
C	-0.474756	3.546116	0.257407
C	0.666551	3.603482	1.040549
C	-0.390119	3.423968	-1.123420
C	1.912894	3.541077	0.430618
C	0.860644	3.348199	-1.717849
C	2.014396	3.404783	-0.946097
H	0.921902	-3.440243	-1.059055
H	0.141936	-1.995878	1.551510
H	0.707704	-6.169988	0.605150
H	-0.835580	-5.645127	1.266960
H	-0.440468	-5.333051	-0.424319
H	1.795747	-3.244103	2.642460
H	0.686862	-4.529720	3.109064
H	2.169014	-4.920808	2.240549
H	3.264440	-2.886644	0.549975
H	-3.874133	-1.592354	-0.126288
H	-1.310707	1.125089	0.113408
H	-5.453535	0.069318	0.429046
H	-5.975033	2.381616	1.149632
H	-4.181378	4.063723	1.334818
H	0.581689	3.701460	2.115348
H	-1.287051	3.384997	-1.728926
H	2.805146	3.594511	1.040032
H	0.930876	3.247074	-2.792808
H	2.986412	3.346659	-1.417401

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	1.726173
F2	C18	1.331089
F3	C18	1.337151
F4	C18	1.336602
O5	C15	1.343966
O5	C17	1.417482
O6	C15	1.206323
O7	C23	1.365002
O7	C26	1.378626
N8	C20	1.150694
C9	C13	1.509871
C9	C10	1.486865
C9	C11	1.517426
C9	C12	1.508789
C10	C14	1.478446
C10	H32	1.087547
C10	C11	1.521032
C11	H33	1.083706
C11	C15	1.469096
C12	H35	1.090806
C12	H36	1.086796
C12	H34	1.090970
C13	H37	1.090448
C13	H39	1.091019
C13	H38	1.090875
C14	C16	1.326340
C14	H40	1.084105
C16	C18	1.496637
C17	C19	1.509001
C17	C20	1.470117
C17	H41	1.094085
C19	C22	1.384760
C19	C21	1.391098
C21	C23	1.385488
C21	H42	1.082683
C22	C24	1.389814
C22	H43	1.082229
C23	C25	1.391982
C24	H44	1.081584
C24	C25	1.383440
C25	H45	1.082491
C26	C28	1.388800
C26	C27	1.385346
C27	C29	1.388986
C27	H46	1.082587
C28	H47	1.082887
C28	C30	1.386901
C29	C31	1.387164
C29	H48	1.081829
C30	C31	1.389225
C30	H49	1.081987
C31	H50	1.081814

Solvation input


CPCM Dielectric	-0.03980162Eh
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	-1928.17111614	Eh
Nuclear Repulsion	3357.54370124	Eh
Electronic Energy	-5285.71481738	Eh
One Electron Energy	-9323.17438196	Eh
Two Electron Energy	4037.45956458	Eh
Potential Energy	-3849.78037188	Eh
Kinetic Energy	1921.60925575	Eh
Virial Ratio	2.00341477
Dispersion correction	-0.029590563	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.47576	19.57050	0.09474
y	-13.18428	12.02037	-1.16391
z	12.52164	-9.97325	2.54839
μ [Debye]			7.12517

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.17111614	Eh
Final Single Point Energy	-1928.2007067
CPCM Dielectric	-0.03980162	Eh
Nuclear Repulsion	3357.54370124	Eh
Dispersion correction	-0.029590563	Eh

Report data

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