Cyhalothrin_CONF151_octanol

Title:	Cyhalothrin_CONF151_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455875
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_CONF151_octanol
Cl	1.395318	-0.337064	-1.128190
F	3.549370	0.666703	0.747444
F	4.387449	0.037624	-1.126715
F	4.752521	-1.115476	0.656107
O	-1.847944	-1.353744	0.291108
O	-1.766446	-3.180162	-0.987436
O	-1.768714	3.708896	0.864977
N	-2.507024	-0.573873	-2.970541
C	0.565898	-4.124968	0.896880
C	1.169235	-3.210042	-0.109246
C	-0.064005	-2.765256	0.662113
C	-0.101606	-5.390341	0.419263
C	1.247776	-4.275632	2.236039
C	2.421407	-2.465797	0.133910
C	-1.295411	-2.514979	-0.101195
C	2.603246	-1.214754	-0.265468
C	-2.982836	-0.882839	-0.415240
C	3.831855	-0.407680	0.002994
C	-3.339526	0.479010	0.130111
C	-2.691949	-0.746618	-1.849965
C	-2.339167	1.438131	0.262210
C	-4.656696	0.775743	0.437391
C	-2.676531	2.711196	0.694922
C	-4.976998	2.054324	0.878823
C	-3.998484	3.022466	1.005664
C	-0.516962	3.601574	0.306133
C	-0.354872	3.575790	-1.072710
C	0.577813	3.576665	1.154780
C	0.926417	3.514944	-1.600594
C	1.855525	3.528546	0.613083
C	2.033668	3.490190	-0.762226
H	0.986000	-3.462349	-1.150999
H	0.121937	-2.036250	1.442231
H	-0.476443	-5.321426	-0.599026
H	0.618320	-6.210305	0.447162
H	-0.934306	-5.662215	1.069781
H	1.687281	-3.343546	2.593768
H	0.534457	-4.610969	2.990394
H	2.044163	-5.020327	2.179506
H	3.224754	-2.964917	0.663563
H	-3.826417	-1.571815	-0.307709
H	-1.312723	1.189780	0.022455
H	-5.427339	0.023165	0.330111
H	-6.002944	2.299130	1.120300
H	-4.249347	4.020166	1.343485
H	-1.217298	3.603473	-1.727483
H	0.431822	3.600343	2.227417
H	1.057764	3.489963	-2.674676
H	2.712763	3.517323	1.273287
H	3.030504	3.443865	-1.180679

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	1.724447
F2	C18	1.337274
F3	C18	1.335374
F4	C18	1.332350
O5	C15	1.344493
O5	C17	1.417272
O6	C15	1.204062
O7	C23	1.359579
O7	C26	1.375030
N8	C20	1.148794
C9	C13	1.510299
C9	C10	1.487748
C9	C11	1.516809
C9	C12	1.508260
C10	C14	1.476807
C10	H32	1.087420
C10	C11	1.521088
C11	H33	1.083793
C11	C15	1.470251
C12	H36	1.091090
C12	H34	1.087274
C12	H35	1.091519
C13	H37	1.090834
C13	H39	1.091787
C13	H38	1.091021
C14	H40	1.083983
C14	C16	1.325774
C16	C18	1.494296
C17	C19	1.509725
C17	C20	1.470241
C17	H41	1.094477
C19	C22	1.384705
C19	C21	1.392150
C21	C23	1.386271
C21	H42	1.082935
C22	C24	1.390045
C22	H43	1.082485
C23	C25	1.393201
C24	H44	1.082038
C24	C25	1.382345
C25	H45	1.082802
C26	C27	1.388577
C26	C28	1.385408
C27	H46	1.083177
C27	C29	1.387107
C28	C30	1.388632
C28	H47	1.082785
C29	C31	1.389057
C29	H48	1.082372
C30	C31	1.387329
C30	H49	1.082059
C31	H50	1.082096

Solvation input


CPCM Dielectric	-0.03387410Eh
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	-1928.18475700	Eh
Nuclear Repulsion	3341.05886094	Eh
Electronic Energy	-5269.24361794	Eh
One Electron Energy	-9290.07721706	Eh
Two Electron Energy	4020.83359912	Eh
Potential Energy	-3849.81803782	Eh
Kinetic Energy	1921.63328082	Eh
Virial Ratio	2.00340933
Dispersion correction	-0.028941409	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.56174	20.60459	0.04285
y	-12.93856	11.76521	-1.17335
z	11.28307	-8.83693	2.44614
μ [Debye]			6.89676

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.184757	Eh
Final Single Point Energy	-1928.21369841
CPCM Dielectric	-0.0338741	Eh
Nuclear Repulsion	3341.05886094	Eh
Dispersion correction	-0.028941409	Eh

Report data

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