Cyhalothrin_gamma_CONF43_gas

Title:	Cyhalothrin_gamma_CONF43_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456257
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_CONF43_gas
Cl	-3.834245	3.580226	-0.420698
F	-4.725812	1.275792	1.275814
F	-3.704452	-0.257190	0.163217
F	-5.241678	0.916850	-0.779997
O	2.210445	1.805381	0.722796
O	0.407677	0.496302	0.580087
O	2.363359	-3.848604	0.095049
N	4.844821	2.021421	2.699786
C	0.140014	2.186733	-2.104982
C	-0.931798	2.602694	-1.136726
C	0.517137	2.534814	-0.680320
C	0.226329	0.764737	-2.603844
C	0.529367	3.203169	-3.152228
C	-1.950719	1.660648	-0.664932
C	0.989584	1.496825	0.259546
C	-3.201771	1.977362	-0.356377
C	2.840559	0.815700	1.538241
C	-4.223145	0.970935	0.080019
C	3.299336	-0.363829	0.714574
C	3.961447	1.502731	2.181100
C	2.632477	-1.572337	0.844224
C	4.327694	-0.218975	-0.208066
C	2.976041	-2.639045	0.023452
C	4.680976	-1.298555	-1.001136
C	4.005154	-2.503828	-0.898899
C	1.047766	-3.934157	0.464785
C	0.698460	-4.944762	1.347024
C	0.080205	-3.081251	-0.051702
C	-0.629834	-5.100975	1.714207
C	-1.240527	-3.237843	0.336895
C	-1.602092	-4.244914	1.219716
H	-1.286821	3.619472	-1.256566
H	1.007669	3.493109	-0.554147
H	-0.458619	0.624939	-3.441150
H	1.235226	0.555574	-2.962431
H	-0.010483	0.013855	-1.854774
H	-0.118955	3.117338	-4.025491
H	0.450801	4.225674	-2.781933
H	1.557402	3.046746	-3.482121
H	-1.677507	0.621509	-0.567212
H	2.157811	0.478432	2.324713
H	1.829124	-1.670194	1.562262
H	4.854875	0.721816	-0.303383
H	5.486761	-1.199956	-1.715892
H	4.269942	-3.343345	-1.528052
H	1.464080	-5.603035	1.735989
H	0.352680	-2.295045	-0.743496
H	-0.901308	-5.892096	2.400427
H	-1.991945	-2.564423	-0.052921
H	-2.634878	-4.360474	1.518689

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	1.724336
F2	C18	1.332493
F3	C18	1.335760
F4	C18	1.334152
O5	C15	1.341756
O5	C17	1.428798
O6	C15	1.201003
O7	C26	1.369237
O7	C23	1.357770
N8	C20	1.148227
C9	C11	1.514280
C9	C12	1.509432
C9	C10	1.503105
C9	C13	1.510451
C10	C11	1.520634
C10	H32	1.083624
C10	C14	1.465688
C11	C15	1.477828
C11	H33	1.083914
C12	H34	1.090770
C12	H36	1.086743
C12	H35	1.090966
C13	H39	1.090942
C13	H38	1.090324
C13	H37	1.090998
C14	C16	1.326893
C14	H40	1.078890
C16	C18	1.498847
C17	C20	1.463444
C17	H41	1.094730
C17	C19	1.510031
C19	C22	1.389161
C19	C21	1.386363
C21	H42	1.081911
C21	C23	1.389089
C22	H43	1.082632
C22	C24	1.385374
C23	C25	1.388556
C24	H44	1.081613
C24	C25	1.385594
C25	H45	1.082005
C26	C27	1.386248
C26	C28	1.389382
C27	H46	1.082031
C27	C29	1.386936
C28	C30	1.385591
C28	H47	1.082100
C29	H48	1.081882
C29	C31	1.386596
C30	C31	1.387189
C30	H49	1.081702
C31	H50	1.081381

Total SCF energy

	Value	Units
Total Energy	-1928.16285390	Eh
Nuclear Repulsion	3246.60313881	Eh
Electronic Energy	-5174.76599270	Eh
One Electron Energy	-9099.87891984	Eh
Two Electron Energy	3925.11292713	Eh
Potential Energy	-3849.85178570	Eh
Kinetic Energy	1921.68893180	Eh
Virial Ratio	2.00336887
Dispersion correction	-0.027545804	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.60136	-32.46618	0.13518
y	-12.61094	12.48414	-0.12680
z	-15.26345	13.78466	-1.47879
μ [Debye]			3.78819

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.1628539	Eh
Final Single Point Energy	-1928.1903997
Nuclear Repulsion	3246.60313881	Eh
Dispersion correction	-0.027545804	Eh

Report data

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