Cyhalothrin_CONF55_gas

Title:	Cyhalothrin_CONF55_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455809
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_CONF55_gas
Cl	3.491588	-3.526303	1.711582
F	4.754337	-3.737221	-1.953240
F	4.475165	-5.317071	-0.515928
F	5.875285	-3.738314	-0.115600
O	-1.757959	-1.186132	-1.244335
O	-1.106707	-1.481388	0.876920
O	-2.597643	3.719719	-0.590743
N	-4.582238	-1.381464	-2.944263
C	1.490730	-0.147949	-0.379639
C	1.718140	-1.590060	-0.012856
C	0.524648	-1.210659	-0.858598
C	1.102143	0.802228	0.727202
C	2.343494	0.504083	-1.441957
C	2.794919	-2.376221	-0.619688
C	-0.830265	-1.320150	-0.277688
C	3.596760	-3.218578	0.020608
C	-3.105591	-1.097375	-0.807758
C	4.682888	-4.007173	-0.647945
C	-3.396331	0.222310	-0.130375
C	-3.920179	-1.254283	-2.014652
C	-2.870167	1.394428	-0.656034
C	-4.173004	0.255150	1.015795
C	-3.119964	2.600380	-0.021274
C	-4.435902	1.470965	1.629015
C	-3.912887	2.646890	1.120745
C	-2.081637	4.706310	0.201663
C	-2.316481	6.018223	-0.181932
C	-1.305229	4.425907	1.319940
C	-1.769231	7.054649	0.558637
C	-0.772071	5.472795	2.055778
C	-1.001215	6.788996	1.682527
H	1.480461	-1.837872	1.015130
H	0.575641	-1.432830	-1.918956
H	2.001717	1.219593	1.181761
H	0.517374	1.634616	0.329892
H	0.522149	0.328105	1.515256
H	3.298977	0.823726	-1.023744
H	2.553955	-0.148627	-2.288150
H	1.839815	1.387939	-1.835394
H	2.953306	-2.265703	-1.685036
H	-3.347528	-1.919243	-0.125253
H	-2.263907	1.386228	-1.553429
H	-4.565359	-0.661629	1.436185
H	-5.048621	1.503192	2.519627
H	-4.117632	3.591151	1.608042
H	-2.920177	6.218676	-1.057203
H	-1.116169	3.401796	1.616647
H	-1.953472	8.077173	0.256993
H	-0.168339	5.253189	2.926364
H	-0.581844	7.600586	2.261149

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	1.721961
F2	C18	1.334831
F3	C18	1.332820
F4	C18	1.333224
O5	C15	1.346471
O5	C17	1.419362
O6	C15	1.198139
O7	C23	1.360160
O7	C26	1.366576
N8	C20	1.148335
C9	C12	1.509614
C9	C13	1.510256
C9	C10	1.505300
C9	C11	1.513958
C10	H32	1.083816
C10	C14	1.464837
C10	C11	1.511174
C11	C15	1.478254
C11	H33	1.084583
C12	H34	1.090894
C12	H36	1.087297
C12	H35	1.092099
C13	H38	1.089205
C13	H39	1.090728
C13	H37	1.090881
C14	H40	1.082713
C14	C16	1.327589
C16	C18	1.499506
C17	C19	1.511604
C17	C20	1.464502
C17	H41	1.095360
C19	C22	1.384921
C19	C21	1.388174
C21	H42	1.083022
C21	C23	1.385510
C22	C24	1.386853
C22	H43	1.082199
C23	C25	1.391078
C24	H44	1.081505
C24	C25	1.383721
C25	H45	1.082131
C26	C27	1.386871
C26	C28	1.389956
C27	C29	1.386400
C27	H46	1.082003
C28	H47	1.082858
C28	C30	1.386250
C29	C31	1.386921
C29	H48	1.081891
C30	H49	1.081961
C30	C31	1.387158
C31	H50	1.081367

Total SCF energy

	Value	Units
Total Energy	-1928.16426681	Eh
Nuclear Repulsion	3100.09638038	Eh
Electronic Energy	-5028.26064719	Eh
One Electron Energy	-8806.60447842	Eh
Two Electron Energy	3778.34383123	Eh
Potential Energy	-3849.84915413	Eh
Kinetic Energy	1921.68488732	Eh
Virial Ratio	2.00337172
Dispersion correction	-0.025825420	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.47101	28.66470	0.19369
y	48.58491	-46.87913	1.70578
z	5.30502	-4.30060	1.00442
μ [Debye]			5.05560

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16426681	Eh
Final Single Point Energy	-1928.19009223
Nuclear Repulsion	3100.09638038	Eh
Dispersion correction	-0.025825420	Eh

Report data

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