Cyhalothrin_gamma_CONF109_gas

Title:	Cyhalothrin_gamma_CONF109_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456090
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_CONF109_gas
Cl	-1.546621	1.579396	2.377862
F	-2.203039	-0.885882	0.819312
F	-3.059441	0.115419	-0.883788
F	-3.983599	0.289133	1.053647
O	2.541579	2.299293	0.070549
O	0.949070	1.648978	-1.354782
O	1.539284	-3.448579	-0.708534
N	4.095683	0.903468	-2.625852
C	-0.279417	4.463325	-0.909448
C	-0.861832	3.569270	0.134151
C	0.653648	3.637329	-0.051110
C	-0.462440	4.175170	-2.379386
C	-0.274832	5.943147	-0.599693
C	-1.607013	2.339693	-0.190904
C	1.350380	2.435598	-0.546102
C	-1.978031	1.444767	0.715142
C	3.241016	1.086674	-0.162273
C	-2.809731	0.233125	0.420155
C	2.477132	-0.121237	0.337959
C	3.676596	0.981873	-1.559374
C	2.313720	-1.258759	-0.433249
C	1.937607	-0.061005	1.618282
C	1.619063	-2.345596	0.081546
C	1.231912	-1.143997	2.112293
C	1.070516	-2.293328	1.355940
C	0.412208	-4.222871	-0.675541
C	0.576198	-5.596706	-0.592941
C	-0.855880	-3.664119	-0.770979
C	-0.541299	-6.418350	-0.610319
C	-1.963926	-4.495951	-0.773318
C	-1.813602	-5.873409	-0.694691
H	-1.193096	4.050828	1.048837
H	1.190517	4.176657	0.720054
H	-1.412287	4.593103	-2.717188
H	0.329541	4.656254	-2.954565
H	-0.445251	3.119712	-2.633991
H	-1.211759	6.402430	-0.917900
H	-0.154747	6.141347	0.466055
H	0.538734	6.445524	-1.124721
H	-1.895594	2.164845	-1.218543
H	4.152846	1.198170	0.431393
H	2.705240	-1.316351	-1.440956
H	2.054102	0.825936	2.227264
H	0.802467	-1.096726	3.103687
H	0.522016	-3.135698	1.756028
H	1.572356	-6.013263	-0.523026
H	-0.977803	-2.591849	-0.844106
H	-0.413101	-7.491024	-0.550373
H	-2.951515	-4.060122	-0.846187
H	-2.682854	-6.516899	-0.700502

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	1.723043
F2	C18	1.334008
F3	C18	1.332846
F4	C18	1.335071
O5	C17	1.419106
O5	C15	1.348255
O6	C15	1.197407
O7	C23	1.359104
O7	C26	1.367815
N8	C20	1.148545
C9	C13	1.511900
C9	C12	1.509055
C9	C10	1.492528
C9	C11	1.513150
C10	H32	1.085488
C10	C14	1.474047
C10	C11	1.528278
C11	H33	1.083419
C11	C15	1.474656
C12	H35	1.090645
C12	H36	1.085869
C12	H34	1.091324
C13	H38	1.090652
C13	H37	1.090884
C13	H39	1.090838
C14	C16	1.326449
C14	H40	1.081616
C16	C18	1.498939
C17	H41	1.093757
C17	C20	1.467176
C17	C19	1.514199
C19	C22	1.390662
C19	C21	1.383988
C21	C23	1.388804
C21	H42	1.082626
C22	H43	1.082171
C22	C24	1.383808
C23	C25	1.388422
C24	C25	1.385309
C24	H44	1.081443
C25	H45	1.081901
C26	C27	1.386051
C26	C28	1.389014
C27	H46	1.082007
C27	C29	1.387156
C28	C30	1.385538
C28	H47	1.081654
C29	C31	1.386663
C29	H48	1.081969
C30	C31	1.387865
C30	H49	1.081938
C31	H50	1.081532

Total SCF energy

	Value	Units
Total Energy	-1928.15915597	Eh
Nuclear Repulsion	3352.91532892	Eh
Electronic Energy	-5281.07448489	Eh
One Electron Energy	-9313.45062829	Eh
Two Electron Energy	4032.37614340	Eh
Potential Energy	-3849.84867393	Eh
Kinetic Energy	1921.68951796	Eh
Virial Ratio	2.00336664
Dispersion correction	-0.029058659	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.44126	-11.98188	-0.54062
y	9.39595	-8.12665	1.26930
z	-9.76832	11.08866	1.32034
μ [Debye]			4.85389

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.15915597	Eh
Final Single Point Energy	-1928.18821463
Nuclear Repulsion	3352.91532892	Eh
Dispersion correction	-0.029058659	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License