Cyhalothrin_CONF342_octanol

Title:	Cyhalothrin_CONF342_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455948
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_CONF342_octanol
Cl	1.640333	-3.218584	-1.861863
F	4.467413	-2.553521	-2.688949
F	4.358276	-4.515123	-1.821905
F	5.351679	-2.926168	-0.762310
O	-1.075347	-0.323566	-1.017773
O	-1.398193	-1.734509	0.685821
O	-3.143647	3.831003	1.080578
N	-2.640623	0.281913	-3.856590
C	1.385629	-0.640050	1.655861
C	1.599668	-1.908830	0.910879
C	0.777386	-0.813220	0.269127
C	0.520438	-0.663042	2.890820
C	2.506973	0.367201	1.727264
C	2.898128	-2.264881	0.301830
C	-0.658414	-1.033117	0.046651
C	3.011272	-2.840917	-0.886238
C	-2.453300	-0.393622	-1.339428
C	4.306183	-3.210829	-1.536672
C	-3.297237	0.536232	-0.495263
C	-2.540119	-0.009030	-2.750264
C	-2.780528	1.754023	-0.073232
C	-4.603261	0.178015	-0.192119
C	-3.584676	2.605968	0.671954
C	-5.399461	1.050455	0.534841
C	-4.894415	2.262731	0.977373
C	-1.872943	3.956253	1.579446
C	-1.102116	5.014165	1.121658
C	-1.389023	3.091105	2.552983
C	0.166476	5.210896	1.650036
C	-0.118066	3.297790	3.069177
C	0.664838	4.353934	2.621026
H	1.024252	-2.763463	1.259745
H	1.267954	-0.244553	-0.512456
H	-0.022423	0.276191	3.007056
H	-0.203080	-1.474690	2.893349
H	1.152635	-0.788249	3.771717
H	3.096873	0.408940	0.810675
H	2.106376	1.367129	1.903642
H	3.184337	0.131553	2.550217
H	3.800544	-2.059069	0.866186
H	-2.831710	-1.417876	-1.255513
H	-1.768130	2.045141	-0.326578
H	-4.997395	-0.775212	-0.521338
H	-6.418474	0.777159	0.774483
H	-5.509286	2.940841	1.555744
H	-1.493295	5.678950	0.361626
H	-1.997640	2.271937	2.916136
H	0.768248	6.036614	1.292848
H	0.257538	2.631565	3.835053
H	1.654102	4.509821	3.030719

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	1.724514
F2	C18	1.336335
F3	C18	1.336134
F4	C18	1.331815
O5	C17	1.416730
O5	C15	1.345472
O6	C15	1.203230
O7	C23	1.364621
O7	C26	1.370856
N8	C20	1.148349
C9	C12	1.508048
C9	C13	1.508995
C9	C11	1.524132
C9	C10	1.486813
C10	C11	1.512731
C10	C14	1.477739
C10	H32	1.087754
C11	H33	1.083933
C11	C15	1.469480
C12	H34	1.091040
C12	H36	1.091480
C12	H35	1.087316
C13	H38	1.091532
C13	H39	1.091606
C13	H37	1.090807
C14	H40	1.084071
C14	C16	1.325189
C16	C18	1.495558
C17	C19	1.513100
C17	C20	1.464891
C17	H41	1.095140
C19	C22	1.387773
C19	C21	1.388565
C21	H42	1.083459
C21	C23	1.388440
C22	C24	1.386924
C22	H43	1.082760
C23	C25	1.387987
C24	C25	1.385828
C24	H44	1.081899
C25	H45	1.082780
C26	C27	1.386695
C26	C28	1.389401
C27	H46	1.082871
C27	C29	1.388241
C28	C30	1.387266
C28	H47	1.083204
C29	H48	1.082369
C29	C31	1.387649
C30	C31	1.388963
C30	H49	1.082359
C31	H50	1.082032

Solvation input


CPCM Dielectric	-0.03306830Eh
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	-1928.18605399	Eh
Nuclear Repulsion	3213.73710195	Eh
Electronic Energy	-5141.92315594	Eh
One Electron Energy	-9034.09537413	Eh
Two Electron Energy	3892.17221818	Eh
Potential Energy	-3849.82278781	Eh
Kinetic Energy	1921.63673382	Eh
Virial Ratio	2.00340820
Dispersion correction	-0.027959815	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.66602	22.22822	0.56220
y	32.34763	-31.83371	0.51391
z	33.71924	-30.86779	2.85145
μ [Debye]			7.50195

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18605399	Eh
Final Single Point Energy	-1928.2140138
CPCM Dielectric	-0.0330683	Eh
Nuclear Repulsion	3213.73710195	Eh
Dispersion correction	-0.027959815	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License