Cyhalothrin_gamma_CONF135_gas

Title:	Cyhalothrin_gamma_CONF135_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456107
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_gamma_CONF135_gas
Cl	-3.433190	4.053411	-2.744040
F	-2.272341	6.045775	-0.765220
F	-2.228904	4.670237	0.891375
F	-4.097331	5.162362	-0.056593
O	1.789044	0.360703	-1.713852
O	0.826621	1.715090	-0.218507
O	0.870234	-3.716982	0.974896
N	4.856235	-0.767075	-2.288872
C	-1.679616	0.141155	-1.383836
C	-1.753661	1.558858	-1.880619
C	-0.460729	0.778712	-2.021664
C	-1.707646	-0.165033	0.094242
C	-2.386501	-0.903327	-2.213717
C	-1.913471	2.696297	-0.970713
C	0.741694	1.043801	-1.208279
C	-2.625361	3.783722	-1.242946
C	2.920590	0.255443	-0.863787
C	-2.804911	4.921716	-0.284163
C	2.631576	-0.632304	0.325745
C	3.989823	-0.316481	-1.684788
C	1.928729	-1.812984	0.134190
C	3.059381	-0.267278	1.591322
C	1.630234	-2.617823	1.222714
C	2.775383	-1.091829	2.669185
C	2.056656	-2.262936	2.498452
C	1.015881	-4.830277	1.757989
C	-0.122414	-5.380229	2.324714
C	2.257707	-5.424869	1.938988
C	-0.016194	-6.540510	3.077782
C	2.351254	-6.577729	2.701926
C	1.218511	-7.139357	3.274551
H	-2.267329	1.678262	-2.827127
H	-0.237399	0.440985	-3.027145
H	-1.260069	-1.142358	0.282967
H	-1.178929	0.554781	0.712801
H	-2.741911	-0.202439	0.439257
H	-1.929733	-1.884122	-2.073519
H	-3.434392	-0.977579	-1.918991
H	-2.358257	-0.670817	-3.278616
H	-1.436403	2.651662	-0.002685
H	3.246768	1.242426	-0.519144
H	1.598658	-2.116715	-0.851670
H	3.595758	0.660541	1.741001
H	3.098690	-0.808948	3.661775
H	1.823663	-2.886478	3.351435
H	-1.081555	-4.904090	2.168898
H	3.141148	-4.995026	1.483944
H	-0.905244	-6.972372	3.517719
H	3.317524	-7.043611	2.842148
H	1.298233	-8.041644	3.865314

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	1.725863
F2	C18	1.333625
F3	C18	1.333010
F4	C18	1.334184
O5	C15	1.348766
O5	C17	1.419185
O6	C15	1.198954
O7	C23	1.359104
O7	C26	1.368895
N8	C20	1.148313
C9	C12	1.509719
C9	C13	1.509746
C9	C10	1.504047
C9	C11	1.516242
C10	C14	1.465345
C10	C11	1.516639
C10	H32	1.083508
C11	C15	1.475699
C11	H33	1.083941
C12	H34	1.091378
C12	H36	1.090935
C12	H35	1.086411
C13	H37	1.090986
C13	H39	1.090352
C13	H38	1.091079
C14	C16	1.327927
C14	H40	1.080122
C16	C18	1.498844
C17	H41	1.095128
C17	C20	1.464377
C17	C19	1.512154
C19	C21	1.387333
C19	C22	1.384899
C21	C23	1.386272
C21	H42	1.083106
C22	H43	1.082105
C22	C24	1.386480
C23	C25	1.391146
C24	H44	1.081566
C24	C25	1.384633
C25	H45	1.081975
C26	C28	1.388680
C26	C27	1.385402
C27	C29	1.387316
C27	H46	1.082099
C28	H47	1.082727
C28	C30	1.385609
C29	H48	1.081878
C29	C31	1.386302
C30	H49	1.081844
C30	C31	1.387960
C31	H50	1.081424

Total SCF energy

	Value	Units
Total Energy	-1928.16247804	Eh
Nuclear Repulsion	3121.61423105	Eh
Electronic Energy	-5049.77670909	Eh
One Electron Energy	-8849.98622095	Eh
Two Electron Energy	3800.20951187	Eh
Potential Energy	-3849.85377658	Eh
Kinetic Energy	1921.69129855	Eh
Virial Ratio	2.00336744
Dispersion correction	-0.026083649	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.84817	-15.43109	-0.58292
y	-53.49812	51.86931	-1.62881
z	13.03646	-12.03899	0.99747
μ [Debye]			5.07580

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16247804	Eh
Final Single Point Energy	-1928.18856168
Nuclear Repulsion	3121.61423105	Eh
Dispersion correction	-0.026083649	Eh

Report data

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