Cyhalothrin_CONF89_gas

Title:	Cyhalothrin_CONF89_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455831
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_CONF89_gas
Cl	2.804895	0.291891	-0.596563
F	5.405861	-0.754729	0.451159
F	4.570346	-1.981286	2.010495
F	4.316071	0.157058	2.059302
O	-1.802151	-1.554038	-0.435820
O	-2.362821	-2.711287	1.395194
O	-1.691176	3.702145	0.404865
N	-3.623856	-0.440567	-2.957260
C	0.518036	-3.577177	-0.624088
C	0.982779	-2.229542	-0.140149
C	-0.165831	-2.934506	0.559384
C	-0.149164	-3.645110	-1.977517
C	1.333693	-4.812390	-0.318881
C	2.241820	-2.058742	0.587324
C	-1.548759	-2.406306	0.569326
C	3.080010	-1.035481	0.469114
C	-3.089622	-0.937924	-0.449075
C	4.351900	-0.904324	1.252993
C	-3.088891	0.312631	0.392725
C	-3.377534	-0.660203	-1.857427
C	-2.392463	1.433075	-0.050785
C	-3.725475	0.312567	1.622408
C	-2.338805	2.562976	0.751359
C	-3.668155	1.453200	2.413171
C	-2.979777	2.572527	1.988614
C	-0.998354	3.740808	-0.779627
C	0.307873	3.278704	-0.829321
C	-1.611896	4.270916	-1.902847
C	1.008477	3.361262	-2.023376
C	-0.901261	4.347761	-3.091453
C	0.407194	3.892518	-3.155173
H	0.698003	-1.398226	-0.773143
H	0.065857	-3.392907	1.514261
H	-0.894967	-4.441517	-1.999410
H	-0.636338	-2.718953	-2.269188
H	0.597813	-3.874201	-2.738540
H	0.707854	-5.701728	-0.402022
H	2.155513	-4.915888	-1.028745
H	1.758541	-4.814658	0.684130
H	2.516572	-2.832536	1.292983
H	-3.849635	-1.634146	-0.082516
H	-1.906896	1.421343	-1.018907
H	-4.247369	-0.569051	1.968815
H	-4.161794	1.465755	3.375498
H	-2.931830	3.461889	2.602974
H	0.771265	2.863811	0.056639
H	-2.633283	4.623340	-1.842416
H	2.031498	3.011790	-2.067243
H	-1.375549	4.762056	-3.971067
H	0.958010	3.953606	-4.083974

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	1.724318
F2	C18	1.332723
F3	C18	1.334682
F4	C18	1.333398
O5	C17	1.427359
O5	C15	1.341971
O6	C15	1.199070
O7	C23	1.355429
O7	C26	1.372778
N8	C20	1.148280
C9	C11	1.510399
C9	C10	1.505425
C9	C12	1.510477
C9	C13	1.511357
C10	C11	1.518429
C10	H32	1.082989
C10	C14	1.464095
C11	H33	1.084251
C11	C15	1.480400
C12	H36	1.090694
C12	H35	1.086360
C12	H34	1.091314
C13	H37	1.090646
C13	H38	1.090874
C13	H39	1.089281
C14	H40	1.082682
C14	C16	1.328006
C16	C18	1.499791
C17	H41	1.093943
C17	C20	1.464062
C17	C19	1.507487
C19	C22	1.384688
C19	C21	1.391800
C21	H42	1.083131
C21	C23	1.386719
C22	H43	1.081490
C22	C24	1.389113
C23	C25	1.393462
C24	C25	1.380944
C24	H44	1.081624
C25	H45	1.081990
C26	C28	1.385306
C26	C27	1.386448
C27	C29	1.386877
C27	H46	1.082494
C28	H47	1.082167
C28	C30	1.386972
C29	H48	1.081955
C29	C31	1.387349
C30	H49	1.081809
C30	C31	1.386853
C31	H50	1.081574

Total SCF energy

	Value	Units
Total Energy	-1928.16359515	Eh
Nuclear Repulsion	3247.65341369	Eh
Electronic Energy	-5175.81700884	Eh
One Electron Energy	-9102.03937996	Eh
Two Electron Energy	3926.22237112	Eh
Potential Energy	-3849.84329522	Eh
Kinetic Energy	1921.67970008	Eh
Virial Ratio	2.00337408
Dispersion correction	-0.026818811	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.65075	27.76151	0.11076
y	-8.43063	7.74382	-0.68681
z	-12.12627	12.32789	0.20163
μ [Debye]			1.84105

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16359515	Eh
Final Single Point Energy	-1928.19041396
Nuclear Repulsion	3247.65341369	Eh
Dispersion correction	-0.026818811	Eh

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