Cyhalothrin_CONF125_gas

Title:	Cyhalothrin_CONF125_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455703
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_CONF125_gas
Cl	4.481804	-2.605214	1.249065
F	4.159544	-5.278370	-1.544433
F	4.507220	-5.568984	0.560581
F	5.916690	-4.452311	-0.615647
O	-1.613711	-1.547234	-0.217806
O	-0.069810	-0.447474	0.971059
O	-2.799664	3.760388	1.665443
N	-4.781445	-2.379801	0.195370
C	1.541378	-0.920498	-1.710448
C	2.062698	-1.780852	-0.592135
C	0.583087	-1.776746	-0.912194
C	1.578702	0.575818	-1.514939
C	1.761676	-1.333495	-3.146734
C	2.835959	-2.997225	-0.847464
C	-0.353266	-1.174421	0.060767
C	3.868910	-3.428447	-0.133335
C	-2.635348	-0.935809	0.562051
C	4.617677	-4.691164	-0.436928
C	-2.877322	0.494303	0.142466
C	-3.830286	-1.755047	0.349198
C	-2.725784	1.511011	1.066391
C	-3.226469	0.782153	-1.173302
C	-2.941031	2.832165	0.686379
C	-3.426617	2.099187	-1.542303
C	-3.290035	3.131744	-0.623507
C	-2.780879	5.090300	1.335609
C	-3.887720	5.868334	1.632633
C	-1.652583	5.649229	0.752945
C	-3.859593	7.226282	1.349314
C	-1.637934	7.005896	0.469294
C	-2.739524	7.797145	0.764598
H	2.326563	-1.240066	0.309323
H	0.188444	-2.638591	-1.438848
H	1.488632	0.871990	-0.472937
H	2.524216	0.968826	-1.891352
H	0.773225	1.057230	-2.072470
H	1.634796	-2.402441	-3.313386
H	1.050004	-0.821951	-3.795854
H	2.766130	-1.062288	-3.475042
H	2.540876	-3.606978	-1.691957
H	-2.383301	-0.974882	1.626752
H	-2.430816	1.294738	2.085320
H	-3.350505	-0.012174	-1.898029
H	-3.704099	2.335677	-2.560774
H	-3.461880	4.153483	-0.933867
H	-4.756808	5.413227	2.089229
H	-0.793528	5.028125	0.533413
H	-4.720130	7.838035	1.585113
H	-0.758266	7.447040	0.019806
H	-2.721696	8.855980	0.544933

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	1.721738
F2	C18	1.334640
F3	C18	1.333339
F4	C18	1.332826
O5	C17	1.423292
O5	C15	1.343620
O6	C15	1.198929
O7	C23	1.356521
O7	C26	1.370332
N8	C20	1.148340
C9	C13	1.510634
C9	C12	1.509496
C9	C11	1.512842
C9	C10	1.504197
C10	C11	1.513837
C10	C14	1.463793
C10	H32	1.083836
C11	H33	1.084382
C11	C15	1.478582
C12	H34	1.087014
C12	H35	1.090935
C12	H36	1.091509
C13	H39	1.090994
C13	H38	1.090647
C13	H37	1.089274
C14	H40	1.082608
C14	C16	1.327750
C16	C18	1.499091
C17	H41	1.094825
C17	C20	1.464355
C17	C19	1.509908
C19	C22	1.391405
C19	C21	1.382135
C21	C23	1.391470
C21	H42	1.082588
C22	C24	1.382317
C22	H43	1.082391
C23	C25	1.388291
C24	H44	1.081761
C24	C25	1.388890
C25	H45	1.081575
C26	C27	1.385156
C26	C28	1.387426
C27	C29	1.387474
C27	H46	1.082089
C28	H47	1.082562
C28	C30	1.386080
C29	H48	1.081835
C29	C31	1.386482
C30	C31	1.388085
C30	H49	1.081880
C31	H50	1.081528

Total SCF energy

	Value	Units
Total Energy	-1928.16526639	Eh
Nuclear Repulsion	3035.95943996	Eh
Electronic Energy	-4964.12470635	Eh
One Electron Energy	-8678.63405492	Eh
Two Electron Energy	3714.50934857	Eh
Potential Energy	-3849.85581293	Eh
Kinetic Energy	1921.69054654	Eh
Virial Ratio	2.00336928
Dispersion correction	-0.024427454	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.76768	32.92223	0.15455
y	48.29653	-46.19321	2.10332
z	-13.96220	12.81997	-1.14223
μ [Debye]			6.09636

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16526639	Eh
Final Single Point Energy	-1928.18969384
Nuclear Repulsion	3035.95943996	Eh
Dispersion correction	-0.024427454	Eh

Report data

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