Cyhalothrin_gamma_CONF107_gas

Title:	Cyhalothrin_gamma_CONF107_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456088
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_CONF107_gas
Cl	-2.483974	2.302589	2.434029
F	-1.535332	-0.512412	-0.058804
F	-3.471823	-0.101142	0.785572
F	-1.823258	-0.559627	2.078788
O	1.702319	2.105764	-0.413256
O	2.826104	3.557560	0.869232
O	1.047385	-3.323597	-1.251324
N	3.869010	1.028206	-2.693489
C	-0.243128	4.346867	-1.035250
C	-0.789699	3.610198	0.150800
C	0.648543	4.135885	0.166662
C	-0.002346	3.659532	-2.357656
C	-0.731644	5.767527	-1.212714
C	-1.097813	2.175675	0.124659
C	1.842440	3.266582	0.249790
C	-1.819313	1.538627	1.039369
C	2.745869	1.137495	-0.336693
C	-2.161132	0.081839	0.960480
C	2.142963	-0.170439	0.111377
C	3.377393	1.071183	-1.656240
C	1.853557	-1.189710	-0.778614
C	1.825492	-0.306425	1.459566
C	1.254751	-2.359618	-0.320350
C	1.225842	-1.470791	1.901761
C	0.940025	-2.505828	1.023284
C	0.124018	-4.311053	-1.030926
C	0.557751	-5.626280	-1.057172
C	-1.219074	-4.009190	-0.848784
C	-0.365503	-6.650914	-0.906305
C	-2.129745	-5.041501	-0.690736
C	-1.708673	-6.363461	-0.718800
H	-1.442549	4.185665	0.797364
H	0.789886	5.011301	0.789032
H	-0.916804	3.690303	-2.951440
H	0.770123	4.187557	-2.917858
H	0.308932	2.622830	-2.285549
H	0.000539	6.362343	-1.760443
H	-1.664908	5.781980	-1.777422
H	-0.915060	6.263031	-0.258809
H	-0.734589	1.585969	-0.704147
H	3.505334	1.464738	0.379140
H	2.094937	-1.104422	-1.831191
H	2.046965	0.490793	2.158117
H	0.981631	-1.584555	2.949018
H	0.478324	-3.412937	1.389374
H	1.607823	-5.840928	-1.204884
H	-1.550241	-2.979961	-0.834815
H	-0.029052	-7.678652	-0.932051
H	-3.176877	-4.807890	-0.551355
H	-2.425482	-7.164508	-0.599727

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	1.723511
F2	C18	1.335552
F3	C18	1.334910
F4	C18	1.332760
O5	C17	1.425624
O5	C15	1.344159
O6	C15	1.198320
O7	C26	1.369763
O7	C23	1.356086
N8	C20	1.148660
C9	C12	1.509690
C9	C13	1.512751
C9	C10	1.499378
C9	C11	1.511351
C10	C14	1.467472
C10	H32	1.084168
C10	C11	1.531384
C11	C15	1.479185
C11	H33	1.083363
C12	H34	1.090761
C12	H35	1.090571
C12	H36	1.084825
C13	H38	1.090910
C13	H37	1.090828
C13	H39	1.090459
C14	C16	1.327813
C14	H40	1.080095
C16	C18	1.498431
C17	H41	1.093751
C17	C20	1.464385
C17	C19	1.508295
C19	C22	1.391723
C19	C21	1.383746
C21	H42	1.083262
C21	C23	1.391855
C22	H43	1.082857
C22	C24	1.382340
C23	C25	1.387726
C24	H44	1.081355
C24	C25	1.387341
C25	H45	1.081682
C26	C27	1.385148
C26	C28	1.388594
C27	H46	1.081917
C27	C29	1.387456
C28	C30	1.385629
C28	H47	1.081286
C29	H48	1.081715
C29	C31	1.386324
C30	C31	1.387684
C30	H49	1.081890
C31	H50	1.081513

Total SCF energy

	Value	Units
Total Energy	-1928.15926772	Eh
Nuclear Repulsion	3334.68699618	Eh
Electronic Energy	-5262.84626390	Eh
One Electron Energy	-9276.17003616	Eh
Two Electron Energy	4013.32377226	Eh
Potential Energy	-3849.85064558	Eh
Kinetic Energy	1921.69137786	Eh
Virial Ratio	2.00336573
Dispersion correction	-0.029452388	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.49328	-10.72464	-1.23136
y	4.43843	-4.25491	0.18351
z	-15.70982	16.19593	0.48611
μ [Debye]			3.39711

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.15926772	Eh
Final Single Point Energy	-1928.1887201
Nuclear Repulsion	3334.68699618	Eh
Dispersion correction	-0.029452388	Eh

Report data

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