Cyhalothrin_gamma_CONF33_gas

Title:	Cyhalothrin_gamma_CONF33_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456229
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_CONF33_gas
Cl	-2.231097	2.074985	3.095936
F	-3.917117	-0.102525	1.712114
F	-2.187166	-0.846071	2.740050
F	-2.257610	-0.881125	0.585920
O	2.547670	2.060474	-0.132882
O	0.933346	1.283519	-1.464238
O	0.704575	-3.460142	-0.074291
N	4.010996	0.200462	-2.610638
C	-0.680530	3.824853	-0.792197
C	-0.766090	3.053228	0.497287
C	0.586977	3.291148	-0.190445
C	-1.259351	3.280884	-2.076061
C	-0.857878	5.321469	-0.666321
C	-1.341175	1.707399	0.575467
C	1.326719	2.118459	-0.699818
C	-1.977904	1.205511	1.627898
C	3.214138	0.804376	-0.196607
C	-2.584756	-0.166744	1.662955
C	2.403759	-0.271654	0.494271
C	3.618082	0.468231	-1.565189
C	1.958448	-1.402624	-0.169608
C	2.069829	-0.060265	1.828053
C	1.153306	-2.316170	0.501843
C	1.270701	-0.979239	2.486117
C	0.801916	-2.103322	1.827096
C	0.359829	-3.499543	-1.396399
C	0.630708	-4.677710	-2.076671
C	-0.285469	-2.448086	-2.034676
C	0.250937	-4.803946	-3.403371
C	-0.647574	-2.584793	-3.365580
C	-0.385146	-3.758404	-4.055806
H	-0.898672	3.651205	1.390618
H	1.215718	4.011183	0.320465
H	-2.312717	3.556806	-2.140487
H	-0.748314	3.724770	-2.931159
H	-1.184586	2.204547	-2.183925
H	-0.366645	5.836803	-1.492987
H	-1.915996	5.585083	-0.689028
H	-0.439646	5.710915	0.262694
H	-1.241995	1.062018	-0.286283
H	4.138148	0.975143	0.362057
H	2.216519	-1.563851	-1.208667
H	2.417012	0.823319	2.348585
H	0.998756	-0.814860	3.519838
H	0.167365	-2.819319	2.331466
H	1.130765	-5.487604	-1.562149
H	-0.499243	-1.527373	-1.509163
H	0.461859	-5.725026	-3.930304
H	-1.143197	-1.761839	-3.862997
H	-0.673769	-3.857181	-5.093278

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	1.724885
F2	C18	1.334813
F3	C18	1.334053
F4	C18	1.333180
O5	C17	1.423384
O5	C15	1.347405
O6	C15	1.198418
O7	C23	1.357189
O7	C26	1.366884
N8	C20	1.148497
C9	C12	1.509716
C9	C13	1.512335
C9	C10	1.505156
C9	C11	1.501173
C10	C14	1.465637
C10	H32	1.083141
C10	C11	1.536350
C11	H33	1.083879
C11	C15	1.477118
C12	H35	1.090590
C12	H34	1.090809
C12	H36	1.084309
C13	H38	1.090698
C13	H39	1.090713
C13	H37	1.090988
C14	H40	1.081187
C14	C16	1.328505
C16	C18	1.500860
C17	C19	1.513891
C17	C20	1.466008
C17	H41	1.093189
C19	C22	1.391104
C19	C21	1.384966
C21	C23	1.390563
C21	H42	1.082700
C22	H43	1.082687
C22	C24	1.384257
C23	C25	1.387471
C24	H44	1.081459
C24	C25	1.384785
C25	H45	1.081525
C26	C27	1.387164
C26	C28	1.389017
C27	H46	1.081997
C27	C29	1.385747
C28	H47	1.081469
C28	C30	1.386043
C29	H48	1.081913
C29	C31	1.386878
C30	H49	1.081813
C30	C31	1.386594
C31	H50	1.081392

Total SCF energy

	Value	Units
Total Energy	-1928.15821856	Eh
Nuclear Repulsion	3398.15507153	Eh
Electronic Energy	-5326.31329008	Eh
One Electron Energy	-9403.66572497	Eh
Two Electron Energy	4077.35243489	Eh
Potential Energy	-3849.83951453	Eh
Kinetic Energy	1921.68129597	Eh
Virial Ratio	2.00337045
Dispersion correction	-0.030450474	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.28192	-12.43331	-0.15139
y	11.48822	-9.96487	1.52334
z	-23.94017	24.67280	0.73263
μ [Debye]			4.31375

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.15821856	Eh
Final Single Point Energy	-1928.18866903
Nuclear Repulsion	3398.15507153	Eh
Dispersion correction	-0.030450474	Eh

Report data

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