Cyhalothrin_CONF237_gas

Title:	Cyhalothrin_CONF237_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455762
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_CONF237_gas
Cl	3.933235	-3.465205	1.267102
F	5.791634	-4.052624	-1.044390
F	4.235182	-4.272474	-2.517324
F	4.320921	-5.601851	-0.824578
O	-1.754708	-1.186492	-0.764007
O	-0.644623	-1.046832	1.179494
O	-2.875483	3.410025	1.892005
N	-4.728235	-2.552652	-1.278922
C	1.685469	-0.232593	-0.750793
C	1.879456	-1.640934	-0.260034
C	0.558059	-1.235422	-0.878777
C	1.629873	0.867084	0.281460
C	2.334380	0.207511	-2.042259
C	2.735758	-2.588955	-0.977771
C	-0.639204	-1.151027	-0.016547
C	3.632798	-3.398079	-0.426587
C	-2.999862	-0.996068	-0.091421
C	4.499429	-4.338645	-1.210417
C	-3.397409	0.459306	-0.140455
C	-3.961874	-1.867390	-0.767516
C	-2.978816	1.295923	0.887131
C	-4.096624	0.980137	-1.221035
C	-3.267007	2.651154	0.833502
C	-4.385106	2.335447	-1.258949
C	-3.976231	3.178495	-0.239391
C	-2.337701	4.648642	1.689639
C	-2.625210	5.621316	2.636472
C	-1.491695	4.930536	0.623969
C	-2.060945	6.881240	2.515343
C	-0.942882	6.198910	0.510531
C	-1.222868	7.179065	1.450890
H	1.859088	-1.750188	0.818080
H	0.360300	-1.581133	-1.887264
H	1.247816	0.535097	1.242854
H	2.633380	1.263151	0.442773
H	1.002393	1.690715	-0.064847
H	1.834943	1.097079	-2.428103
H	3.382910	0.459149	-1.876736
H	2.295356	-0.547995	-2.825929
H	2.634217	-2.634133	-2.054687
H	-2.924176	-1.327862	0.948168
H	-2.427328	0.904419	1.732338
H	-4.431174	0.336114	-2.024060
H	-4.944110	2.741029	-2.091359
H	-4.215000	4.233561	-0.274114
H	-3.282292	5.383291	3.462497
H	-1.256381	4.170346	-0.109834
H	-2.285424	7.636134	3.257154
H	-0.283760	6.417158	-0.319369
H	-0.788598	8.164926	1.356971

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	1.721439
F2	C18	1.333854
F3	C18	1.334995
F4	C18	1.332826
O5	C17	1.427950
O5	C15	1.343244
O6	C15	1.200583
O7	C26	1.365406
O7	C23	1.360002
N8	C20	1.148229
C9	C13	1.510848
C9	C12	1.509280
C9	C11	1.514298
C9	C10	1.503961
C10	C11	1.514389
C10	H32	1.083827
C10	C14	1.465313
C11	C15	1.477837
C11	H33	1.084284
C12	H34	1.086490
C12	H35	1.090833
C12	H36	1.091800
C13	H39	1.089243
C13	H38	1.090933
C13	H37	1.090708
C14	H40	1.082636
C14	C16	1.327843
C16	C18	1.500034
C17	C19	1.509490
C17	H41	1.093874
C17	C20	1.463480
C19	C21	1.389633
C19	C22	1.388459
C21	H42	1.082492
C21	C23	1.386572
C22	H43	1.082376
C22	C24	1.386191
C23	C25	1.390031
C24	H44	1.081614
C24	C25	1.384705
C25	H45	1.082303
C26	C27	1.387533
C26	C28	1.389548
C27	C29	1.385812
C27	H46	1.082003
C28	H47	1.082464
C28	C30	1.386664
C29	H48	1.081915
C29	C31	1.387131
C30	C31	1.386857
C30	H49	1.082039
C31	H50	1.081357

Total SCF energy

	Value	Units
Total Energy	-1928.16568137	Eh
Nuclear Repulsion	3058.32189151	Eh
Electronic Energy	-4986.48757288	Eh
One Electron Energy	-8723.07271357	Eh
Two Electron Energy	3736.58514069	Eh
Potential Energy	-3849.83647333	Eh
Kinetic Energy	1921.67079195	Eh
Virial Ratio	2.00337981
Dispersion correction	-0.024460332	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.49972	27.75922	0.25950
y	52.65516	-50.24671	2.40845
z	0.11673	-0.49649	-0.37976
μ [Debye]			6.23243

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16568137	Eh
Final Single Point Energy	-1928.1901417
Nuclear Repulsion	3058.32189151	Eh
Dispersion correction	-0.024460332	Eh

Report data

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