Cyhalothrin_CONF397_gas

Title:	Cyhalothrin_CONF397_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455794
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_CONF397_gas
Cl	1.740289	-3.493042	-2.607330
F	4.788722	-5.266366	-0.996178
F	4.757085	-3.960776	-2.710067
F	3.640717	-5.794104	-2.741011
O	-0.172965	-0.191085	-0.932723
O	-1.225730	-1.959866	-0.056968
O	-1.586421	4.048229	1.725942
N	-0.921287	1.846352	-3.432067
C	1.452542	-2.242217	1.562780
C	1.392598	-3.220693	0.440686
C	1.148001	-1.760404	0.151109
C	0.375052	-2.269784	2.618173
C	2.805133	-1.835775	2.097793
C	2.594038	-3.889730	-0.103087
C	-0.209243	-1.354989	-0.263012
C	2.819045	-4.066029	-1.398477
C	-1.426053	0.320933	-1.372092
C	4.012710	-4.778064	-1.964216
C	-2.130260	1.082682	-0.277176
C	-1.124805	1.176620	-2.521628
C	-1.567005	2.250411	0.222059
C	-3.325873	0.605797	0.237061
C	-2.205769	2.938946	1.240403
C	-3.960250	1.307161	1.251967
C	-3.408387	2.469811	1.760580
C	-2.333074	5.142077	2.066494
C	-3.344862	5.621154	1.243675
C	-2.010561	5.798328	3.244604
C	-4.036836	6.763025	1.614961
C	-2.704646	6.945866	3.598286
C	-3.722672	7.429684	2.790725
H	0.494322	-3.832826	0.402641
H	1.949670	-1.213314	-0.331420
H	-0.583632	-2.613273	2.238466
H	0.673085	-2.939763	3.426452
H	0.230069	-1.277886	3.048953
H	3.146594	-2.543391	2.855948
H	3.568875	-1.787034	1.320677
H	2.750348	-0.852640	2.566770
H	3.315027	-4.290126	0.600053
H	-2.068674	-0.492163	-1.724230
H	-0.637999	2.639276	-0.177661
H	-3.754088	-0.312286	-0.142175
H	-4.891523	0.938612	1.660386
H	-3.907043	3.006914	2.556969
H	-3.586068	5.114666	0.317778
H	-1.216766	5.413054	3.870892
H	-4.822669	7.137733	0.972650
H	-2.449180	7.459200	4.515821
H	-4.264228	8.322470	3.072126

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	1.718533
F2	C18	1.333316
F3	C18	1.333547
F4	C18	1.331963
O5	C15	1.343317
O5	C17	1.423179
O6	C15	1.200657
O7	C26	1.367468
O7	C23	1.360091
N8	C20	1.148416
C9	C13	1.510277
C9	C12	1.508509
C9	C11	1.522401
C9	C10	1.490001
C10	C14	1.478769
C10	H32	1.087683
C10	C11	1.508684
C11	H33	1.083889
C11	C15	1.475794
C12	H36	1.091079
C12	H35	1.091334
C12	H34	1.086847
C13	H37	1.091840
C13	H38	1.090682
C13	H39	1.090640
C14	H40	1.083766
C14	C16	1.326554
C16	C18	1.500630
C17	C20	1.464371
C17	C19	1.508314
C17	H41	1.094572
C19	C21	1.389274
C19	C22	1.386127
C21	C23	1.385325
C21	H42	1.083533
C22	C24	1.387220
C22	H43	1.081695
C23	C25	1.391748
C24	C25	1.383833
C24	H44	1.081621
C25	H45	1.082300
C26	C27	1.389338
C26	C28	1.386587
C27	C29	1.385839
C27	H46	1.082587
C28	H47	1.082027
C28	C30	1.386971
C29	C31	1.387643
C29	H48	1.081898
C30	C31	1.386583
C30	H49	1.081964
C31	H50	1.081451

Total SCF energy

	Value	Units
Total Energy	-1928.16324425	Eh
Nuclear Repulsion	3066.52465842	Eh
Electronic Energy	-4994.68790267	Eh
One Electron Energy	-8740.03060112	Eh
Two Electron Energy	3745.34269845	Eh
Potential Energy	-3849.85063056	Eh
Kinetic Energy	1921.68738631	Eh
Virial Ratio	2.00336988
Dispersion correction	-0.024946167	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.18132	28.49164	-0.68968
y	36.68475	-36.60881	0.07594
z	38.62152	-36.30920	2.31233
μ [Debye]			6.13637

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16324425	Eh
Final Single Point Energy	-1928.18819042
Nuclear Repulsion	3066.52465842	Eh
Dispersion correction	-0.024946167	Eh

Report data

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