Cyhalothrin_gamma_CONF272_gas

Title:	Cyhalothrin_gamma_CONF272_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456194
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_CONF272_gas
Cl	-2.183678	2.781970	-3.073777
F	0.159075	4.618823	-2.568199
F	-0.466146	5.241250	-0.604893
F	-1.686149	5.690528	-2.322046
O	-0.028957	-0.868176	-1.429421
O	0.440600	1.100612	-0.480946
O	2.127189	-3.627590	2.345018
N	1.488791	-2.924720	-3.520105
C	-2.329660	0.693232	0.903721
C	-2.526843	1.581370	-0.276192
C	-1.801364	0.255101	-0.451035
C	-1.385523	1.089161	2.011865
C	-3.527853	-0.085034	1.395776
C	-1.802521	2.858490	-0.431006
C	-0.359608	0.251493	-0.759485
C	-1.627001	3.465179	-1.595349
C	1.348264	-1.019032	-1.738043
C	-0.899388	4.763603	-1.772003
C	2.177274	-1.363771	-0.522324
C	1.410829	-2.090724	-2.734524
C	1.734365	-2.342505	0.355895
C	3.377994	-0.708745	-0.297798
C	2.501303	-2.653190	1.469771
C	4.146875	-1.046130	0.804801
C	3.710295	-2.010858	1.696865
C	0.849981	-3.652617	2.824584
C	0.270885	-4.897674	3.023801
C	0.161617	-2.493368	3.161391
C	-1.001201	-4.981474	3.567464
C	-1.111778	-2.593409	3.701215
C	-1.701031	-3.832303	3.904788
H	-3.516967	1.582116	-0.723077
H	-2.362463	-0.531248	-0.941341
H	-1.912499	1.707718	2.740554
H	-1.029684	0.199564	2.532766
H	-0.510050	1.636675	1.674459
H	-4.081495	0.492259	2.138182
H	-4.218461	-0.331968	0.588617
H	-3.214976	-1.021265	1.861311
H	-1.403141	3.335835	0.453692
H	1.741730	-0.106951	-2.199791
H	0.801670	-2.864427	0.177120
H	3.709286	0.067614	-0.975016
H	5.084764	-0.538011	0.983456
H	4.298208	-2.271866	2.566772
H	0.821613	-5.790038	2.757009
H	0.619586	-1.522601	3.018334
H	-1.448532	-5.954279	3.722439
H	-1.642659	-1.691275	3.977757
H	-2.693055	-3.901712	4.329552

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	1.721166
F2	C18	1.332379
F3	C18	1.333413
F4	C18	1.334440
O5	C15	1.346032
O5	C17	1.419416
O6	C15	1.199550
O7	C26	1.364504
O7	C23	1.362158
N8	C20	1.148375
C9	C10	1.489921
C9	C12	1.508687
C9	C11	1.518690
C9	C13	1.511120
C10	H32	1.086302
C10	C14	1.476362
C10	C11	1.521801
C11	H33	1.083318
C11	C15	1.474386
C12	H36	1.086309
C12	H34	1.091469
C12	H35	1.090570
C13	H37	1.091308
C13	H38	1.090606
C13	H39	1.091395
C14	C16	1.324603
C14	H40	1.081690
C16	C18	1.498844
C17	H41	1.095408
C17	C19	1.511316
C17	C20	1.464723
C19	C22	1.386073
C19	C21	1.387572
C21	C23	1.387602
C21	H42	1.083643
C22	C24	1.385904
C22	H43	1.082179
C23	C25	1.387741
C24	H44	1.081544
C24	C25	1.384587
C25	H45	1.081899
C26	C28	1.389655
C26	C27	1.387518
C27	H46	1.082032
C27	C29	1.385927
C28	H47	1.082862
C28	C30	1.386706
C29	H48	1.081883
C29	C31	1.387135
C30	H49	1.082661
C30	C31	1.386910
C31	H50	1.081367

Total SCF energy

	Value	Units
Total Energy	-1928.16038576	Eh
Nuclear Repulsion	3254.36280683	Eh
Electronic Energy	-5182.52319259	Eh
One Electron Energy	-9115.46202740	Eh
Two Electron Energy	3932.93883482	Eh
Potential Energy	-3849.85448662	Eh
Kinetic Energy	1921.69410086	Eh
Virial Ratio	2.00336489
Dispersion correction	-0.028320728	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.06673	3.19281	-0.87392
y	-35.58228	35.52081	-0.06147
z	36.34845	-34.40904	1.93942
μ [Debye]			5.40922

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16038576	Eh
Final Single Point Energy	-1928.18870649
Nuclear Repulsion	3254.36280683	Eh
Dispersion correction	-0.028320728	Eh

Report data

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