Cyhalothrin_CONF7_gas

Title:	Cyhalothrin_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455818
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_CONF7_gas
Cl	2.730353	-0.173655	-1.564112
F	4.390282	0.805685	0.836687
F	5.326681	-0.780151	-0.265497
F	4.562201	-1.153805	1.711107
O	-1.958528	-1.529086	-0.377776
O	-2.507941	-2.078841	1.717445
O	-2.045317	3.624133	0.050410
N	-3.627612	-1.067417	-3.187499
C	0.359668	-3.517393	0.133426
C	0.827071	-2.087190	0.045525
C	-0.285529	-2.463034	1.003173
C	-0.360350	-4.093808	-1.062209
C	1.199340	-4.546124	0.854310
C	2.125610	-1.675899	0.585931
C	-1.687373	-2.011257	0.847483
C	3.001522	-0.880835	-0.019265
C	-3.290398	-1.081049	-0.596203
C	4.327896	-0.504287	0.570124
C	-3.538323	0.286053	-0.007356
C	-3.463089	-1.071120	-2.050866
C	-2.640518	1.312946	-0.266186
C	-4.661221	0.507593	0.772850
C	-2.870956	2.569988	0.275149
C	-4.894572	1.775224	1.285121
C	-4.003185	2.805641	1.046343
C	-0.698523	3.408190	-0.072488
C	-0.040558	4.011264	-1.131784
C	0.001638	2.652194	0.859834
C	1.333015	3.858167	-1.254834
C	1.370370	2.496527	0.716757
C	2.041894	3.096773	-0.339390
H	0.514970	-1.564355	-0.849964
H	-0.020509	-2.524981	2.052975
H	0.358907	-4.593184	-1.712595
H	-1.091884	-4.840826	-0.748610
H	-0.874410	-3.347241	-1.661779
H	0.581511	-5.399248	1.137843
H	1.997787	-4.913123	0.207848
H	1.658441	-4.167182	1.766462
H	2.404468	-2.062914	1.558061
H	-4.008641	-1.794027	-0.178134
H	-1.768020	1.137316	-0.884039
H	-5.345551	-0.302379	0.988430
H	-5.769361	1.957282	1.894476
H	-4.171536	3.793260	1.454603
H	-0.602339	4.597011	-1.847321
H	-0.516429	2.192726	1.692159
H	1.848005	4.330072	-2.081021
H	1.916168	1.907596	1.441069
H	3.109503	2.968504	-0.446843

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	1.720520
F2	C18	1.338273
F3	C18	1.331140
F4	C18	1.333647
O5	C15	1.344349
O5	C17	1.422085
O6	C15	1.197804
O7	C23	1.357722
O7	C26	1.369522
N8	C20	1.148484
C9	C13	1.510963
C9	C10	1.507207
C9	C11	1.511427
C9	C12	1.510041
C10	C14	1.465402
C10	H32	1.082896
C10	C11	1.515331
C11	C15	1.481050
C11	H33	1.084508
C12	H35	1.091569
C12	H36	1.086786
C12	H34	1.090738
C13	H39	1.089216
C13	H37	1.090836
C13	H38	1.090926
C14	C16	1.328763
C14	H40	1.082857
C16	C18	1.499479
C17	C19	1.509031
C17	C20	1.464911
C17	H41	1.094985
C19	C22	1.385172
C19	C21	1.388365
C21	H42	1.083439
C21	C23	1.387912
C22	C24	1.386998
C22	H43	1.082052
C23	C25	1.390041
C24	H44	1.081533
C24	C25	1.383237
C25	H45	1.081855
C26	C27	1.385180
C26	C28	1.389597
C27	C29	1.387546
C27	H46	1.081985
C28	C30	1.384966
C28	H47	1.082714
C29	C31	1.385737
C29	H48	1.081894
C30	H49	1.081371
C30	C31	1.388051
C31	H50	1.080642

Total SCF energy

	Value	Units
Total Energy	-1928.16221450	Eh
Nuclear Repulsion	3311.35536344	Eh
Electronic Energy	-5239.51757794	Eh
One Electron Energy	-9229.34440655	Eh
Two Electron Energy	3989.82682861	Eh
Potential Energy	-3849.84967575	Eh
Kinetic Energy	1921.68746124	Eh
Virial Ratio	2.00336931
Dispersion correction	-0.029225991	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.57956	26.65874	0.07918
y	-10.67093	9.87786	-0.79306
z	3.66944	-2.69596	0.97349
μ [Debye]			3.19792

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.1622145	Eh
Final Single Point Energy	-1928.1914405
Nuclear Repulsion	3311.35536344	Eh
Dispersion correction	-0.029225991	Eh

Report data

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