Cyhalothrin_CONF77_octanol

Title:	Cyhalothrin_CONF77_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455990
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_CONF77_octanol
Cl	5.051485	-1.589133	-1.112535
F	4.325904	-5.265558	-0.102870
F	5.796928	-3.880517	0.643847
F	5.862183	-4.505148	-1.406028
O	-1.008385	-1.044356	0.885473
O	0.406618	0.364787	-0.116881
O	-3.526333	4.224232	-0.390044
N	-3.226541	-0.927562	3.322859
C	0.700877	-2.163478	-2.018954
C	1.926068	-1.983917	-1.163119
C	0.553352	-1.997363	-0.522188
C	0.339361	-1.035125	-2.953116
C	0.350685	-3.523364	-2.572406
C	2.826303	-3.093048	-0.846218
C	0.020440	-0.758790	0.070297
C	4.151183	-3.026357	-0.782910
C	-1.689634	0.061287	1.455243
C	5.030969	-4.177209	-0.411234
C	-2.543018	0.798439	0.447607
C	-2.544295	-0.513431	2.497078
C	-2.606952	2.181709	0.513729
C	-3.268252	0.094040	-0.505529
C	-3.431429	2.866579	-0.370755
C	-4.059833	0.795386	-1.401740
C	-4.154283	2.176578	-1.334665
C	-3.419825	4.963382	0.757520
C	-2.749157	6.174171	0.657894
C	-4.007409	4.574301	1.955524
C	-2.666642	7.002737	1.767424
C	-3.903210	5.406908	3.060683
C	-3.235569	6.621238	2.974536
H	2.387493	-1.006036	-1.239155
H	0.279116	-2.901575	0.009558
H	0.795569	-1.210714	-3.928879
H	-0.741622	-0.986216	-3.098584
H	0.677621	-0.060789	-2.607741
H	0.516653	-4.333563	-1.863352
H	-0.703502	-3.549825	-2.853625
H	0.937121	-3.735185	-3.468266
H	2.368434	-4.049108	-0.622012
H	-0.991182	0.750380	1.942381
H	-2.015056	2.711970	1.250192
H	-3.222191	-0.986286	-0.555706
H	-4.623819	0.260120	-2.154136
H	-4.783297	2.720402	-2.028127
H	-2.302795	6.466721	-0.284339
H	-4.545959	3.638325	2.036114
H	-2.147190	7.948723	1.685156
H	-4.357127	5.101869	3.994799
H	-3.163065	7.266154	3.840305

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	1.727660
F2	C18	1.332932
F3	C18	1.337129
F4	C18	1.337190
O5	C15	1.343332
O5	C17	1.418162
O6	C15	1.202744
O7	C23	1.361103
O7	C26	1.369157
N8	C20	1.148424
C9	C10	1.505254
C9	C12	1.508818
C9	C11	1.513164
C9	C13	1.509382
C10	C11	1.515032
C10	H32	1.083949
C10	C14	1.463223
C11	C15	1.472785
C11	H33	1.084232
C12	H36	1.087674
C12	H35	1.091823
C12	H34	1.091362
C13	H39	1.091485
C13	H38	1.091373
C13	H37	1.089369
C14	C16	1.328067
C14	H40	1.083496
C16	C18	1.495536
C17	C19	1.512279
C17	C20	1.464980
C17	H41	1.095440
C19	C21	1.386324
C19	C22	1.389464
C21	C23	1.389648
C21	H42	1.083465
C22	C24	1.386247
C22	H43	1.082471
C23	C25	1.388431
C24	C25	1.386042
C24	H44	1.081984
C25	H45	1.082725
C26	C28	1.389911
C26	C27	1.387707
C27	C29	1.387223
C27	H46	1.082879
C28	C30	1.387612
C28	H47	1.082858
C29	H48	1.082353
C29	C31	1.387926
C30	C31	1.388439
C30	H49	1.082433
C31	H50	1.082003

Solvation input


CPCM Dielectric	-0.03395457Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1928.18955577	Eh
Nuclear Repulsion	3040.25196476	Eh
Electronic Energy	-4968.44152053	Eh
One Electron Energy	-8687.16880981	Eh
Two Electron Energy	3718.72728928	Eh
Potential Energy	-3849.81356393	Eh
Kinetic Energy	1921.62400815	Eh
Virial Ratio	2.00341667
Dispersion correction	-0.024551477	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.86690	44.90706	-0.95984
y	28.01286	-27.89687	0.11599
z	-7.07330	5.76136	-1.31195
μ [Debye]			4.14239

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18955577	Eh
Final Single Point Energy	-1928.21410725
CPCM Dielectric	-0.03395457	Eh
Nuclear Repulsion	3040.25196476	Eh
Dispersion correction	-0.024551477	Eh

Report data

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