Cyhalothrin_CONF92_gas

Title:	Cyhalothrin_CONF92_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455834
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_CONF92_gas
Cl	1.642597	0.205176	-0.629187
F	4.619145	-0.250627	-0.270258
F	4.416011	-1.672613	1.333009
F	3.676524	0.339359	1.564720
O	-2.195488	-2.228988	-0.325411
O	-2.362068	-2.530426	1.882974
O	-0.619243	2.513971	-0.987104
N	-4.351333	-1.478821	-2.713445
C	0.187123	-4.146171	-0.259556
C	0.645027	-2.720777	-0.203369
C	-0.380175	-3.234633	0.803509
C	-0.633343	-4.584475	-1.450239
C	1.090286	-5.244522	0.253049
C	1.960175	-2.302722	0.292602
C	-1.737980	-2.650510	0.867512
C	2.470664	-1.083424	0.159470
C	-3.349422	-1.396431	-0.302253
C	3.806295	-0.668369	0.699559
C	-2.976237	0.010280	0.095882
C	-3.900173	-1.449150	-1.657806
C	-2.002690	0.678512	-0.629957
C	-3.559810	0.602983	1.205526
C	-1.597481	1.946695	-0.237681
C	-3.159685	1.875537	1.578228
C	-2.179449	2.553644	0.870591
C	-0.216489	3.795171	-0.706700
C	-0.938122	4.868574	-1.207085
C	0.930260	3.993580	0.045445
C	-0.500857	6.158651	-0.947513
C	1.360576	5.289102	0.294064
C	0.646309	6.372323	-0.196281
H	0.228660	-2.081202	-0.971962
H	-0.005130	-3.421640	1.802984
H	0.028151	-4.993714	-2.215265
H	-1.333379	-5.371542	-1.165783
H	-1.201366	-3.779164	-1.906517
H	0.503789	-6.135770	0.479201
H	1.830176	-5.516514	-0.501320
H	1.623355	-4.976187	1.164902
H	2.557721	-3.032823	0.823850
H	-4.102517	-1.794214	0.385029
H	-1.544770	0.226240	-1.501312
H	-4.303556	0.070856	1.783181
H	-3.603905	2.346505	2.444641
H	-1.872049	3.540277	1.189459
H	-1.828006	4.692566	-1.797974
H	1.482744	3.141886	0.421242
H	-1.058489	6.999793	-1.337536
H	2.258889	5.449281	0.875205
H	0.985501	7.380430	0.000864

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	1.722836
F2	C18	1.332583
F3	C18	1.334735
F4	C18	1.334489
O5	C17	1.423113
O5	C15	1.345385
O6	C15	1.197944
O7	C23	1.356608
O7	C26	1.371973
N8	C20	1.148390
C9	C11	1.510906
C9	C10	1.498193
C9	C13	1.511569
C9	C12	1.510960
C10	C11	1.526070
C10	C14	1.466414
C10	H32	1.083122
C11	H33	1.083781
C11	C15	1.479503
C12	H35	1.091073
C12	H36	1.085986
C12	H34	1.091016
C13	H38	1.091096
C13	H39	1.089790
C13	H37	1.090617
C14	C16	1.328537
C14	H40	1.082743
C16	C18	1.499292
C17	C19	1.508845
C17	H41	1.094413
C17	C20	1.464114
C19	C22	1.386782
C19	C21	1.386063
C21	H42	1.083282
C21	C23	1.387935
C22	C24	1.385063
C22	H43	1.081667
C23	C25	1.391165
C24	C25	1.386161
C24	H44	1.081579
C25	H45	1.081488
C26	C28	1.385684
C26	C27	1.386843
C27	C29	1.386678
C27	H46	1.082600
C28	C30	1.387574
C28	H47	1.082518
C29	H48	1.081939
C29	C31	1.387802
C30	H49	1.081826
C30	C31	1.387077
C31	H50	1.081756

Total SCF energy

	Value	Units
Total Energy	-1928.16171989	Eh
Nuclear Repulsion	3279.68919216	Eh
Electronic Energy	-5207.85091205	Eh
One Electron Energy	-9166.32912912	Eh
Two Electron Energy	3958.47821707	Eh
Potential Energy	-3849.84216826	Eh
Kinetic Energy	1921.68044837	Eh
Virial Ratio	2.00337271
Dispersion correction	-0.027880700	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.18486	22.60710	0.42224
y	-6.18435	6.10351	-0.08083
z	-1.34976	2.15993	0.81016
μ [Debye]			2.33125

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16171989	Eh
Final Single Point Energy	-1928.18960059
Nuclear Repulsion	3279.68919216	Eh
Dispersion correction	-0.027880700	Eh

Report data

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