Cyhalothrin_gamma_CONF295_gas

Title:	Cyhalothrin_gamma_CONF295_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456213
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_CONF295_gas
Cl	-0.978226	3.654829	0.024078
F	-3.636987	3.644498	1.445029
F	-2.349208	2.122678	2.243867
F	-4.075535	1.568175	1.077249
O	1.684865	1.258578	-0.849650
O	-0.153166	0.156152	-0.207865
O	2.024183	-3.906143	1.369293
N	4.209843	2.646687	0.761284
C	-1.176114	0.583209	-3.088594
C	-1.581979	1.794082	-2.322685
C	-0.130177	1.337859	-2.288163
C	-1.653514	-0.785632	-2.667775
C	-1.053877	0.730991	-4.587468
C	-2.426859	1.721501	-1.111915
C	0.422326	0.832606	-1.016266
C	-2.254893	2.503886	-0.057368
C	2.323692	0.881884	0.369083
C	-3.088030	2.457204	1.186918
C	2.876588	-0.519526	0.283973
C	3.378424	1.876017	0.578149
C	2.196044	-1.551935	0.911394
C	4.017429	-0.782344	-0.465593
C	2.645253	-2.858212	0.764295
C	4.471410	-2.084916	-0.581174
C	3.784783	-3.127938	0.021114
C	0.662611	-4.014857	1.347764
C	-0.120116	-3.538408	0.303099
C	0.078578	-4.685319	2.414035
C	-1.492232	-3.735425	0.340559
C	-1.292405	-4.882741	2.431192
C	-2.086396	-4.406301	1.398172
H	-1.728618	2.705665	-2.896387
H	0.562025	1.942076	-2.861814
H	-2.608030	-1.000715	-3.151953
H	-0.944846	-1.549439	-2.991994
H	-1.785314	-0.893912	-1.594749
H	-2.017368	0.556260	-5.068889
H	-0.717418	1.727398	-4.875951
H	-0.342312	0.010311	-4.992315
H	-3.236550	1.002919	-1.091964
H	1.621259	0.958399	1.205228
H	1.306289	-1.343970	1.491386
H	4.556378	0.023844	-0.946778
H	5.364032	-2.294772	-1.154633
H	4.128314	-4.149197	-0.076893
H	0.324410	-3.014677	-0.532724
H	0.702312	-5.051279	3.218971
H	-2.098837	-3.359873	-0.473291
H	-1.742106	-5.407124	3.263959
H	-3.157048	-4.557192	1.417609

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	1.720808
F2	C18	1.333282
F3	C18	1.332256
F4	C18	1.333254
O5	C15	1.342839
O5	C17	1.426642
O6	C15	1.200955
O7	C23	1.360114
O7	C26	1.366075
N8	C20	1.148359
C9	C10	1.489146
C9	C13	1.511094
C9	C12	1.509545
C9	C11	1.517949
C10	C14	1.478193
C10	H32	1.087024
C10	C11	1.522189
C11	H33	1.083188
C11	C15	1.475894
C12	H35	1.091205
C12	H36	1.086499
C12	H34	1.091691
C13	H38	1.090529
C13	H39	1.090690
C13	H37	1.091152
C14	C16	1.324299
C14	H40	1.082755
C16	C18	1.498180
C17	C19	1.508936
C17	H41	1.094717
C17	C20	1.464400
C19	C22	1.390123
C19	C21	1.386602
C21	H42	1.082268
C21	C23	1.389168
C22	H43	1.082564
C22	C24	1.384251
C23	C25	1.386939
C24	H44	1.081512
C24	C25	1.386399
C25	H45	1.081938
C26	C28	1.388362
C26	C27	1.389601
C27	H46	1.081895
C27	C29	1.386694
C28	H47	1.082078
C28	C30	1.385231
C29	H48	1.082294
C29	C31	1.386236
C30	H49	1.081993
C30	C31	1.387280
C31	H50	1.081407

Total SCF energy

	Value	Units
Total Energy	-1928.15951433	Eh
Nuclear Repulsion	3307.71698333	Eh
Electronic Energy	-5235.87649767	Eh
One Electron Energy	-9222.53841483	Eh
Two Electron Energy	3986.66191716	Eh
Potential Energy	-3849.85526495	Eh
Kinetic Energy	1921.69575062	Eh
Virial Ratio	2.00336357
Dispersion correction	-0.028279310	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.30665	-10.17231	-0.86567
y	-33.18913	32.05646	-1.13267
z	-25.63350	23.80594	-1.82756
μ [Debye]			5.89144

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.15951433	Eh
Final Single Point Energy	-1928.18779364
Nuclear Repulsion	3307.71698333	Eh
Dispersion correction	-0.028279310	Eh

Report data

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