Cyhalothrin_CONF72_gas

Title:	Cyhalothrin_CONF72_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455820
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_CONF72_gas
Cl	2.741369	-5.268200	-1.011907
F	5.230735	-4.088987	-2.319692
F	5.628101	-4.846303	-0.351027
F	5.655182	-2.722637	-0.709899
O	-0.642918	0.265421	-0.791436
O	-1.240211	-1.893763	-0.713753
O	-3.589947	3.739831	2.135275
N	-1.549205	2.628406	-2.927246
C	1.086798	-1.972571	1.392230
C	1.542098	-2.580242	0.093449
C	0.904544	-1.206765	0.099740
C	-0.091245	-2.611064	2.086088
C	2.104204	-1.413622	2.358902
C	2.966021	-2.701665	-0.233611
C	-0.433361	-1.029669	-0.505169
C	3.566946	-3.790201	-0.700524
C	-1.928676	0.621512	-1.298307
C	5.030769	-3.860689	-1.021495
C	-2.868418	0.985407	-0.174669
C	-1.702014	1.745674	-2.208846
C	-2.769268	2.231194	0.434887
C	-3.794358	0.053111	0.269778
C	-3.621539	2.550575	1.482778
C	-4.628159	0.378510	1.330704
C	-4.551711	1.619547	1.934799
C	-3.013489	4.828840	1.534793
C	-1.961210	5.453113	2.184021
C	-3.499320	5.320565	0.330682
C	-1.390638	6.585520	1.620669
C	-2.912655	6.444397	-0.227811
C	-1.858515	7.080379	0.413247
H	0.906309	-3.374068	-0.281599
H	1.567226	-0.358310	-0.029698
H	0.267011	-3.376558	2.775938
H	-0.642987	-1.871757	2.669274
H	-0.787515	-3.084221	1.399032
H	2.912357	-0.869693	1.871323
H	1.621046	-0.721239	3.049358
H	2.551876	-2.214731	2.948801
H	3.588351	-1.829703	-0.076352
H	-2.350240	-0.202946	-1.880686
H	-2.041567	2.951927	0.082208
H	-3.860595	-0.918252	-0.201199
H	-5.355110	-0.340749	1.683230
H	-5.209856	1.881146	2.752875
H	-1.599626	5.055507	3.123321
H	-4.324992	4.828273	-0.167508
H	-0.570464	7.076771	2.127276
H	-3.284443	6.825313	-1.169544
H	-1.405719	7.958136	-0.027263

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	1.721342
F2	C18	1.333200
F3	C18	1.333330
F4	C18	1.334970
O5	C15	1.342803
O5	C17	1.427197
O6	C15	1.200489
O7	C26	1.370702
O7	C23	1.356864
N8	C20	1.148331
C9	C13	1.510627
C9	C11	1.513343
C9	C10	1.504458
C9	C12	1.508939
C10	H32	1.083996
C10	C14	1.466038
C10	C11	1.514250
C11	H33	1.084333
C11	C15	1.478941
C12	H34	1.090973
C12	H36	1.086607
C12	H35	1.091375
C13	H39	1.090948
C13	H38	1.090672
C13	H37	1.089359
C14	C16	1.328168
C14	H40	1.082748
C16	C18	1.500256
C17	H41	1.093898
C17	C20	1.464308
C17	C19	1.509337
C19	C21	1.390458
C19	C22	1.387110
C21	C23	1.387965
C21	H42	1.083230
C22	H43	1.081551
C22	C24	1.388046
C23	C25	1.391530
C24	C25	1.382370
C24	H44	1.081696
C25	H45	1.082052
C26	C27	1.385101
C26	C28	1.388419
C27	C29	1.387539
C27	H46	1.082182
C28	C30	1.385312
C28	H47	1.082718
C29	C31	1.386240
C29	H48	1.081972
C30	C31	1.388034
C30	H49	1.081751
C31	H50	1.081448

Total SCF energy

	Value	Units
Total Energy	-1928.16652086	Eh
Nuclear Repulsion	3051.51148996	Eh
Electronic Energy	-4979.67801082	Eh
One Electron Energy	-8709.87230283	Eh
Two Electron Energy	3730.19429201	Eh
Potential Energy	-3849.83439508	Eh
Kinetic Energy	1921.66787422	Eh
Virial Ratio	2.00338177
Dispersion correction	-0.024463708	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.89386	35.25827	-0.63560
y	34.96092	-34.58857	0.37234
z	23.11379	-21.55231	1.56148
μ [Debye]			4.38845

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16652086	Eh
Final Single Point Energy	-1928.19098457
Nuclear Repulsion	3051.51148996	Eh
Dispersion correction	-0.024463708	Eh

Report data

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