Cyhalothrin_CONF117_gas

Title:	Cyhalothrin_CONF117_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455696
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_CONF117_gas
Cl	4.935786	-1.693814	-0.158094
F	5.870424	-4.440166	-0.842927
F	3.994114	-5.442046	-0.495433
F	5.015979	-4.463308	1.127647
O	-1.021245	-0.962446	0.747955
O	0.430995	0.497749	-0.127381
O	-3.307439	4.173513	-0.734722
N	-2.863760	-1.005295	3.486842
C	0.887774	-1.786942	-2.227312
C	1.967592	-1.841750	-1.186744
C	0.507563	-1.812755	-0.764160
C	0.761857	-0.519351	-3.037769
C	0.537404	-3.024761	-3.019886
C	2.739182	-3.054871	-0.912603
C	0.006241	-0.620924	-0.049765
C	3.990385	-3.097798	-0.470827
C	-1.659133	0.098347	1.448019
C	4.722173	-4.371348	-0.170038
C	-2.649335	0.823934	0.569385
C	-2.329244	-0.532288	2.587328
C	-2.505643	2.183210	0.347925
C	-3.687253	0.117496	-0.029447
C	-3.423532	2.846007	-0.460070
C	-4.579734	0.783784	-0.849860
C	-4.459085	2.149498	-1.062305
C	-3.097363	5.062838	0.281067
C	-2.344582	6.189464	-0.018030
C	-3.646981	4.896698	1.546385
C	-2.143212	7.154700	0.955574
C	-3.428243	5.867051	2.512807
C	-2.677930	6.997351	2.225991
H	2.493058	-0.906790	-1.030421
H	0.089072	-2.748698	-0.412017
H	-0.272428	-0.361138	-3.347727
H	1.088651	0.366755	-2.500773
H	1.368079	-0.606221	-3.940673
H	1.239237	-3.163998	-3.843396
H	0.538596	-3.936776	-2.423972
H	-0.460976	-2.923549	-3.447178
H	2.244019	-4.005168	-1.066220
H	-0.919370	0.804009	1.839293
H	-1.680522	2.726270	0.792293
H	-3.801171	-0.944311	0.148111
H	-5.389985	0.241006	-1.317537
H	-5.161467	2.678762	-1.692462
H	-1.928373	6.304632	-1.010089
H	-4.246796	4.026479	1.779965
H	-1.557541	8.032948	0.718322
H	-3.857465	5.736390	3.497368
H	-2.514267	7.750327	2.984692

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	1.721266
F2	C18	1.332665
F3	C18	1.335045
F4	C18	1.333703
O5	C15	1.344887
O5	C17	1.422066
O6	C15	1.199112
O7	C23	1.360582
O7	C26	1.366330
N8	C20	1.148289
C9	C10	1.500597
C9	C12	1.509796
C9	C11	1.511966
C9	C13	1.511003
C10	H32	1.083837
C10	C11	1.520231
C10	C14	1.463614
C11	C15	1.477209
C11	H33	1.084034
C12	H34	1.091261
C12	H35	1.086436
C12	H36	1.091003
C13	H37	1.090929
C13	H39	1.090681
C13	H38	1.089443
C14	H40	1.082520
C14	C16	1.327598
C16	C18	1.499306
C17	C20	1.464505
C17	C19	1.509627
C17	H41	1.094670
C19	C21	1.384674
C19	C22	1.391017
C21	C23	1.390926
C21	H42	1.083144
C22	H43	1.082561
C22	C24	1.383307
C23	C25	1.385706
C24	C25	1.387395
C24	H44	1.081590
C25	H45	1.081924
C26	C28	1.389501
C26	C27	1.387597
C27	C29	1.385689
C27	H46	1.081977
C28	C30	1.386868
C28	H47	1.082413
C29	H48	1.081951
C29	C31	1.387314
C30	C31	1.386655
C30	H49	1.081972
C31	H50	1.081381

Total SCF energy

	Value	Units
Total Energy	-1928.16531281	Eh
Nuclear Repulsion	3044.13108036	Eh
Electronic Energy	-4972.29639317	Eh
One Electron Energy	-8694.94796379	Eh
Two Electron Energy	3722.65157061	Eh
Potential Energy	-3849.85169608	Eh
Kinetic Energy	1921.68638327	Eh
Virial Ratio	2.00337148
Dispersion correction	-0.024029372	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.23435	41.47414	-0.76021
y	32.70363	-32.09828	0.60535
z	-13.01365	11.49677	-1.51688
μ [Debye]			4.57897

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16531281	Eh
Final Single Point Energy	-1928.18934218
Nuclear Repulsion	3044.13108036	Eh
Dispersion correction	-0.024029372	Eh

Report data

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