Cyhalothrin_gamma_CONF2_gas

Title:	Cyhalothrin_gamma_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456148
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_gamma_CONF2_gas
Cl	-3.860868	0.516492	-0.031637
F	-1.165050	-0.391332	-2.666791
F	-3.164874	0.327547	-3.017764
F	-2.862631	-1.511458	-1.958310
O	1.674523	1.740609	-0.137284
O	2.370861	1.759806	1.982017
O	1.138828	-3.202495	0.387238
N	3.079374	1.691066	-3.118996
C	-0.767608	3.306511	0.901803
C	-1.191596	1.864080	0.869728
C	0.102549	2.263288	1.568415
C	-0.354451	4.009064	-0.368886
C	-1.521164	4.212170	1.847715
C	-1.253166	1.098938	-0.380840
C	1.485475	1.899825	1.188003
C	-2.337016	0.479475	-0.833717
C	2.945096	1.259284	-0.545430
C	-2.378510	-0.279706	-2.127305
C	3.132039	-0.211293	-0.237315
C	3.006620	1.504279	-1.988156
C	2.028149	-1.038531	-0.126446
C	4.410852	-0.721977	-0.068684
C	2.201250	-2.372604	0.216266
C	4.574143	-2.069014	0.213854
C	3.475185	-2.898021	0.373734
C	0.009772	-2.706804	0.983398
C	0.073909	-1.910258	2.121180
C	-1.213491	-3.055087	0.433689
C	-1.102301	-1.459979	2.699385
C	-2.382263	-2.607253	1.030771
C	-2.333114	-1.805396	2.160145
H	-1.972837	1.601415	1.573734
H	0.024560	2.247197	2.649117
H	-1.238117	4.435568	-0.845282
H	0.325892	4.831611	-0.143226
H	0.130276	3.371789	-1.101897
H	-1.824811	3.694308	2.757938
H	-0.905525	5.064309	2.140280
H	-2.422557	4.598433	1.369803
H	-0.371779	1.044485	-1.002597
H	3.746511	1.834056	-0.068523
H	1.027075	-0.659460	-0.280775
H	5.275395	-0.075046	-0.147976
H	5.568862	-2.473233	0.343594
H	3.597506	-3.941827	0.630141
H	1.029155	-1.640785	2.553834
H	-1.244497	-3.673332	-0.453487
H	-1.050882	-0.841705	3.586239
H	-3.336575	-2.877526	0.600214
H	-3.247850	-1.452448	2.615851

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	1.722448
F2	C18	1.332663
F3	C18	1.334182
F4	C18	1.334221
O5	C15	1.348137
O5	C17	1.418666
O6	C15	1.197486
O7	C26	1.369629
O7	C23	1.358930
N8	C20	1.148469
C9	C13	1.510899
C9	C10	1.503796
C9	C12	1.509613
C9	C11	1.513228
C10	C14	1.467363
C10	H32	1.083953
C10	C11	1.523923
C11	C15	1.479629
C11	H33	1.083632
C12	H34	1.090745
C12	H35	1.091042
C12	H36	1.085534
C13	H37	1.090362
C13	H38	1.091213
C13	H39	1.090921
C14	C16	1.327992
C14	H40	1.079995
C16	C18	1.500482
C17	C20	1.464673
C17	H41	1.095477
C17	C19	1.514094
C19	C22	1.387299
C19	C21	1.383903
C21	H42	1.081509
C21	C23	1.388224
C22	H43	1.082701
C22	C24	1.386002
C23	C25	1.387000
C24	H44	1.081523
C24	C25	1.385829
C25	H45	1.081775
C26	C27	1.390377
C26	C28	1.385588
C27	H46	1.082728
C27	C29	1.385836
C28	H47	1.081790
C28	C30	1.386755
C29	C31	1.387441
C29	H48	1.082320
C30	H49	1.081267
C30	C31	1.385957
C31	H50	1.081195

Total SCF energy

	Value	Units
Total Energy	-1928.15686337	Eh
Nuclear Repulsion	3470.40687183	Eh
Electronic Energy	-5398.56373520	Eh
One Electron Energy	-9547.50530533	Eh
Two Electron Energy	4148.94157013	Eh
Potential Energy	-3849.84587297	Eh
Kinetic Energy	1921.68900960	Eh
Virial Ratio	2.00336571
Dispersion correction	-0.033990550	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.37325	-15.54276	-0.16951
y	14.41025	-13.79463	0.61562
z	23.43290	-21.78363	1.64927
μ [Debye]			4.49533

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.15686337	Eh
Final Single Point Energy	-1928.19085392
Nuclear Repulsion	3470.40687183	Eh
Dispersion correction	-0.033990550	Eh

Report data

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