Cyhalothrin_gamma_CONF133_gas

Title:	Cyhalothrin_gamma_CONF133_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456105
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_CONF133_gas
Cl	-3.547101	4.103368	-0.513537
F	-4.149569	0.272036	-0.598515
F	-5.460379	1.888443	-1.147952
F	-4.765022	1.713246	0.878509
O	1.846473	1.621357	0.694759
O	0.146629	0.328217	0.036447
O	2.867189	-4.167550	0.619499
N	3.791821	1.778238	3.363342
C	0.169498	2.277760	-2.439905
C	-0.896007	2.765430	-1.503460
C	0.506886	2.477338	-0.978411
C	0.104546	0.897415	-3.046733
C	0.751652	3.307180	-3.380448
C	-2.052913	1.943441	-1.136844
C	0.770127	1.349067	-0.062355
C	-3.222518	2.423322	-0.729877
C	2.252451	0.607799	1.606311
C	-4.405671	1.564896	-0.397410
C	2.986983	-0.517624	0.918289
C	3.116323	1.279463	2.579938
C	2.541729	-1.818538	1.096117
C	4.093472	-0.245644	0.126311
C	3.216288	-2.864176	0.477152
C	4.753810	-1.296636	-0.490608
C	4.323001	-2.601294	-0.322473
C	1.650666	-4.481625	1.169299
C	0.476620	-4.218151	0.477147
C	1.622589	-5.095968	2.410733
C	-0.737386	-4.574054	1.043248
C	0.401400	-5.456448	2.962896
C	-0.779293	-5.192312	2.285599
H	-1.106532	3.826949	-1.557119
H	1.094274	3.359860	-0.754798
H	1.099626	0.585154	-3.366945
H	-0.271387	0.130468	-2.376175
H	-0.535171	0.915073	-3.930308
H	0.154709	3.372339	-4.291242
H	0.781963	4.301338	-2.933461
H	1.770158	3.039989	-3.665934
H	-1.964640	0.869643	-1.215316
H	1.386737	0.208918	2.145300
H	1.670863	-2.007989	1.710452
H	4.443689	0.770184	-0.003490
H	5.618323	-1.099388	-1.110400
H	4.839274	-3.422394	-0.802234
H	0.512781	-3.735991	-0.491751
H	2.549982	-5.293813	2.932445
H	-1.655066	-4.366530	0.508981
H	0.376231	-5.940666	3.930239
H	-1.729460	-5.469322	2.721812

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	1.724735
F2	C18	1.333236
F3	C18	1.334318
F4	C18	1.333833
O5	C17	1.422338
O5	C15	1.343832
O6	C15	1.200269
O7	C23	1.356804
O7	C26	1.371441
N8	C20	1.148388
C9	C13	1.511036
C9	C12	1.509242
C9	C10	1.500017
C9	C11	1.513151
C10	C14	1.465778
C10	H32	1.083523
C10	C11	1.525379
C11	H33	1.083454
C11	C15	1.476973
C12	H36	1.090988
C12	H35	1.085901
C12	H34	1.090975
C13	H38	1.090443
C13	H39	1.090985
C13	H37	1.090932
C14	C16	1.328113
C14	H40	1.080274
C16	C18	1.499093
C17	C20	1.464704
C17	H41	1.095023
C17	C19	1.509797
C19	C22	1.387631
C19	C21	1.386453
C21	H42	1.082454
C21	C23	1.389786
C22	H43	1.082315
C22	C24	1.386081
C23	C25	1.390439
C24	H44	1.081865
C24	C25	1.384196
C25	H45	1.082088
C26	C28	1.385411
C26	C27	1.388120
C27	H46	1.082843
C27	C29	1.385983
C28	H47	1.082305
C28	C30	1.387852
C29	H48	1.081963
C29	C31	1.388321
C30	H49	1.082060
C30	C31	1.386555
C31	H50	1.081588

Total SCF energy

	Value	Units
Total Energy	-1928.16404325	Eh
Nuclear Repulsion	3152.81136893	Eh
Electronic Energy	-5080.97541218	Eh
One Electron Energy	-8912.52884999	Eh
Two Electron Energy	3831.55343781	Eh
Potential Energy	-3849.83677609	Eh
Kinetic Energy	1921.67273284	Eh
Virial Ratio	2.00337795
Dispersion correction	-0.024874032	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.69030	-35.33212	0.35818
y	-18.11281	17.67528	-0.43753
z	-11.87401	10.32429	-1.54972
μ [Debye]			4.19309

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16404325	Eh
Final Single Point Energy	-1928.18891729
Nuclear Repulsion	3152.81136893	Eh
Dispersion correction	-0.024874032	Eh

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