Cyhalothrin_gamma_CONF289_gas

Title:	Cyhalothrin_gamma_CONF289_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456207
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_CONF289_gas
Cl	-1.198136	3.579830	0.313141
F	-3.971743	3.122826	1.502687
F	-2.522063	1.727542	2.257428
F	-4.076054	1.050258	0.927083
O	1.737426	1.384873	-0.692870
O	-0.095623	0.170557	-0.284361
O	2.012590	-3.965636	1.123273
N	4.167600	2.604976	1.178425
C	-0.957398	0.897054	-3.164669
C	-1.482339	1.967031	-2.272006
C	-0.007472	1.591852	-2.205723
C	-1.366812	-0.541698	-2.961425
C	-0.759484	1.253120	-4.619932
C	-2.383095	1.676370	-1.136741
C	0.498870	0.951385	-0.976693
C	-2.348633	2.336057	0.011120
C	2.319035	0.884961	0.510017
C	-3.238516	2.055064	1.183090
C	2.877626	-0.503852	0.319595
C	3.356421	1.852988	0.870468
C	2.189773	-1.581729	0.855310
C	4.029495	-0.706464	-0.431404
C	2.642205	-2.872846	0.615377
C	4.485956	-1.996944	-0.640708
C	3.792795	-3.083581	-0.130198
C	0.647062	-4.029240	1.140640
C	-0.140967	-3.505745	0.122810
C	0.064716	-4.696843	2.208565
C	-1.517801	-3.651817	0.189119
C	-1.312518	-4.843884	2.254840
C	-2.111270	-4.319344	1.249671
H	-1.654827	2.939560	-2.725597
H	0.677426	2.303475	-2.650515
H	-2.288858	-0.738673	-3.511690
H	-0.602124	-1.211030	-3.358412
H	-1.529431	-0.809330	-1.920971
H	-1.680469	1.090937	-5.182184
H	-0.471465	2.296582	-4.752749
H	0.018906	0.634219	-5.068244
H	-3.115723	0.887427	-1.250996
H	1.576728	0.879991	1.314771
H	1.290135	-1.418049	1.434203
H	4.573840	0.134602	-0.841725
H	5.386360	-2.162461	-1.216589
H	4.138722	-4.094127	-0.302708
H	0.305973	-2.983150	-0.712545
H	0.692787	-5.099177	2.992456
H	-2.129532	-3.239334	-0.602587
H	-1.762561	-5.365251	3.089207
H	-3.186180	-4.429391	1.292897

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	1.720997
F2	C18	1.334121
F3	C18	1.332208
F4	C18	1.332908
O5	C17	1.426576
O5	C15	1.342568
O6	C15	1.201015
O7	C26	1.367119
O7	C23	1.359619
N8	C20	1.148188
C9	C10	1.489047
C9	C13	1.511206
C9	C12	1.509614
C9	C11	1.518118
C10	C14	1.478064
C10	H32	1.086881
C10	C11	1.523281
C11	C15	1.475498
C11	H33	1.083205
C12	H36	1.086562
C12	H35	1.091032
C12	H34	1.091677
C13	H38	1.090600
C13	H37	1.091166
C13	H39	1.090831
C14	C16	1.324371
C14	H40	1.082695
C16	C18	1.498120
C17	C19	1.509002
C17	H41	1.094839
C17	C20	1.463957
C19	C22	1.389911
C19	C21	1.386345
C21	H42	1.082246
C21	C23	1.388973
C22	H43	1.082620
C22	C24	1.384739
C23	C25	1.387137
C24	H44	1.081555
C24	C25	1.386316
C25	H45	1.081956
C26	C28	1.387546
C26	C27	1.389610
C27	C29	1.386148
C27	H46	1.081979
C28	H47	1.082049
C28	C30	1.385834
C29	C31	1.386567
C29	H48	1.082199
C30	H49	1.081911
C30	C31	1.386907
C31	H50	1.081393

Total SCF energy

	Value	Units
Total Energy	-1928.15957451	Eh
Nuclear Repulsion	3313.36987136	Eh
Electronic Energy	-5241.52944587	Eh
One Electron Energy	-9233.88842977	Eh
Two Electron Energy	3992.35898391	Eh
Potential Energy	-3849.85473691	Eh
Kinetic Energy	1921.69516240	Eh
Virial Ratio	2.00336391
Dispersion correction	-0.028190759	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.15480	-12.91756	-0.76276
y	-28.36919	27.44762	-0.92157
z	-27.57169	25.61622	-1.95547
μ [Debye]			5.82675

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.15957451	Eh
Final Single Point Energy	-1928.18776527
Nuclear Repulsion	3313.36987136	Eh
Dispersion correction	-0.028190759	Eh

Report data

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