Cyhalothrin_CONF132_gas

Title:	Cyhalothrin_CONF132_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455710
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_CONF132_gas
Cl	2.558371	-4.740717	-1.548128
F	5.524206	-4.231810	-1.174361
F	5.365135	-2.084118	-1.187840
F	4.767051	-3.225169	-2.912835
O	-0.905055	0.179689	-0.857333
O	-1.474778	-1.916490	-0.314136
O	-3.785436	3.809586	1.767275
N	-1.925981	2.147689	-3.319092
C	1.038357	-1.777659	1.540227
C	1.440453	-2.395693	0.232988
C	0.693779	-1.069153	0.250983
C	-0.027566	-2.482744	2.344678
C	2.070331	-1.101461	2.411969
C	2.815267	-2.384908	-0.269381
C	-0.671663	-1.024791	-0.310622
C	3.372916	-3.311611	-1.039753
C	-2.204813	0.394855	-1.402111
C	4.768236	-3.212027	-1.580402
C	-3.158795	0.876195	-0.338532
C	-2.032094	1.379377	-2.472191
C	-2.999917	2.150251	0.196727
C	-4.150620	0.029621	0.128340
C	-3.849786	2.575606	1.206423
C	-5.001363	0.471924	1.132386
C	-4.855052	1.734084	1.675323
C	-2.648914	4.560936	1.620916
C	-2.730458	5.754714	0.923986
C	-1.453506	4.154359	2.198529
C	-1.601744	6.553920	0.810236
C	-0.331176	4.956753	2.070778
C	-0.400577	6.157187	1.377160
H	0.837700	-3.244471	-0.068669
H	1.287756	-0.188171	0.036146
H	0.445245	-3.178933	3.038830
H	-0.601915	-1.766279	2.934185
H	-0.725493	-3.044703	1.730822
H	1.581918	-0.403386	3.092975
H	2.601939	-1.837845	3.016040
H	2.811917	-0.534918	1.850032
H	3.428410	-1.528985	-0.017599
H	-2.586829	-0.525293	-1.854258
H	-2.228001	2.807234	-0.185654
H	-4.254302	-0.966816	-0.279027
H	-5.782224	-0.179117	1.501542
H	-5.515505	2.081562	2.458742
H	-3.670683	6.053832	0.480047
H	-1.404852	3.221415	2.745592
H	-1.663122	7.487536	0.267348
H	0.601662	4.643669	2.520612
H	0.477613	6.781098	1.281569

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	1.721706
F2	C18	1.332786
F3	C18	1.335130
F4	C18	1.332498
O5	C15	1.343182
O5	C17	1.425640
O6	C15	1.200055
O7	C26	1.370266
O7	C23	1.356983
N8	C20	1.148392
C9	C11	1.510915
C9	C13	1.510678
C9	C10	1.500840
C9	C12	1.510125
C10	C14	1.463764
C10	H32	1.083851
C10	C11	1.522352
C11	C15	1.477092
C11	H33	1.084017
C12	H34	1.090906
C12	H35	1.091200
C12	H36	1.086149
C13	H39	1.089355
C13	H37	1.090699
C13	H38	1.090766
C14	C16	1.327864
C14	H40	1.082563
C16	C18	1.499712
C17	C20	1.464304
C17	C19	1.507637
C17	H41	1.094096
C19	C22	1.385054
C19	C21	1.391030
C21	H42	1.083373
C21	C23	1.386611
C22	H43	1.081473
C22	C24	1.388346
C23	C25	1.392331
C24	C25	1.381751
C24	H44	1.081607
C25	H45	1.081982
C26	C27	1.384726
C26	C28	1.388503
C27	H46	1.081932
C27	C29	1.387683
C28	H47	1.082603
C28	C30	1.385562
C29	H48	1.081727
C29	C31	1.386219
C30	H49	1.081924
C30	C31	1.388151
C31	H50	1.081490

Total SCF energy

	Value	Units
Total Energy	-1928.16548292	Eh
Nuclear Repulsion	3089.21689016	Eh
Electronic Energy	-5017.38237307	Eh
One Electron Energy	-8785.13645221	Eh
Two Electron Energy	3767.75407914	Eh
Potential Energy	-3849.85480179	Eh
Kinetic Energy	1921.68931887	Eh
Virial Ratio	2.00337004
Dispersion correction	-0.024310223	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.04779	30.75389	-0.29389
y	29.77521	-29.50160	0.27360
z	30.43599	-28.45442	1.98157
μ [Debye]			5.13913

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16548292	Eh
Final Single Point Energy	-1928.18979314
Nuclear Repulsion	3089.21689016	Eh
Dispersion correction	-0.024310223	Eh

Report data

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