Cyhalothrin_CONF150_gas

Title:	Cyhalothrin_CONF150_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455723
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_CONF150_gas
Cl	2.898924	-5.041142	-1.202504
F	5.460716	-2.123306	-1.129502
F	5.196758	-3.690399	-2.581498
F	5.756358	-4.179302	-0.565019
O	-0.906332	0.225151	-0.806145
O	-1.454751	-1.945043	-0.677385
O	-3.621719	3.640932	2.282333
N	-1.919059	2.520762	-2.969737
C	0.969960	-2.034945	1.300561
C	1.432194	-2.505807	-0.051131
C	0.691105	-1.190969	0.076674
C	-0.133250	-2.815774	1.971829
C	1.974883	-1.475946	2.280190
C	2.847631	-2.465464	-0.431495
C	-0.664448	-1.059903	-0.497794
C	3.553254	-3.473247	-0.929784
C	-2.211145	0.548703	-1.281071
C	5.001893	-3.364580	-1.304368
C	-3.112662	0.927602	-0.132654
C	-2.033306	1.654865	-2.224213
C	-2.922589	2.144706	0.514287
C	-4.082839	0.038640	0.299417
C	-3.728053	2.477254	1.593373
C	-4.877531	0.380660	1.386246
C	-4.708122	1.589580	2.032238
C	-2.747482	4.601007	1.836996
C	-1.543135	4.769935	2.499826
C	-3.084902	5.401521	0.755623
C	-0.665459	5.756276	2.073154
C	-2.197263	6.378804	0.333552
C	-0.986961	6.558046	0.988466
H	0.853303	-3.322707	-0.467239
H	1.292579	-0.292595	-0.006859
H	-0.813322	-3.286579	1.267531
H	0.305072	-3.601417	2.589043
H	-0.720794	-2.169238	2.625845
H	1.469105	-0.864555	3.028447
H	2.488596	-2.284730	2.801711
H	2.733819	-0.851180	1.811130
H	3.369369	-1.526309	-0.297888
H	-2.640348	-0.295535	-1.828505
H	-2.158415	2.828260	0.165341
H	-4.213519	-0.912680	-0.198551
H	-5.640364	-0.304169	1.731331
H	-5.330789	1.861024	2.874519
H	-1.300347	4.136434	3.342910
H	-4.030297	5.257440	0.248462
H	0.275390	5.892906	2.589636
H	-2.453668	7.001866	-0.512719
H	-0.297715	7.321665	0.654418

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	1.720703
F2	C18	1.334862
F3	C18	1.332363
F4	C18	1.334026
O5	C17	1.425755
O5	C15	1.343485
O6	C15	1.200127
O7	C26	1.372720
O7	C23	1.356510
N8	C20	1.148319
C9	C13	1.510637
C9	C11	1.512599
C9	C10	1.504142
C9	C12	1.509095
C10	C14	1.466208
C10	H32	1.084245
C10	C11	1.514710
C11	H33	1.084354
C11	C15	1.478078
C12	H34	1.086366
C12	H35	1.091015
C12	H36	1.091308
C13	H37	1.090641
C13	H39	1.089189
C13	H38	1.090879
C14	C16	1.327337
C14	H40	1.082623
C16	C18	1.500226
C17	C19	1.508363
C17	C20	1.464492
C17	H41	1.093909
C19	C21	1.391403
C19	C22	1.384985
C21	H42	1.083038
C21	C23	1.387006
C22	C24	1.389140
C22	H43	1.081693
C23	C25	1.393235
C24	C25	1.381120
C24	H44	1.081660
C25	H45	1.082051
C26	C27	1.385039
C26	C28	1.387099
C27	H46	1.082155
C27	C29	1.387528
C28	C30	1.386048
C28	H47	1.082471
C29	H48	1.081951
C29	C31	1.386631
C30	C31	1.387758
C30	H49	1.081723
C31	H50	1.081555

Total SCF energy

	Value	Units
Total Energy	-1928.16612389	Eh
Nuclear Repulsion	3067.98511079	Eh
Electronic Energy	-4996.15123468	Eh
One Electron Energy	-8742.78644655	Eh
Two Electron Energy	3746.63521188	Eh
Potential Energy	-3849.84468496	Eh
Kinetic Energy	1921.67856108	Eh
Virial Ratio	2.00337599
Dispersion correction	-0.024420359	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.85063	34.36369	-0.48694
y	30.16556	-29.87165	0.29391
z	25.77429	-24.10216	1.67213
μ [Debye]			4.48936

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16612389	Eh
Final Single Point Energy	-1928.19054425
Nuclear Repulsion	3067.98511079	Eh
Dispersion correction	-0.024420359	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License