Cyfluthrin_CONF125_gas

Title:	Cyfluthrin_CONF125_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454886
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H18Cl2FNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cyfluthrin_CONF125_gas
Cl	-0.277558	0.024364	2.224197
Cl	-2.872785	-0.640432	3.310408
F	2.802218	-2.825443	1.781309
O	0.784985	2.205182	-1.079821
O	1.288149	3.342415	0.778489
O	1.447987	-2.974493	-0.496464
N	2.543833	1.519209	-3.797663
C	-2.163190	2.848761	-0.538754
C	-1.782355	1.532373	0.047607
C	-0.971237	2.768028	0.396565
C	-3.356968	3.576763	0.035396
C	-2.001179	3.066504	-2.023856
C	-2.559597	0.858435	1.110000
C	0.466186	2.833568	0.069285
C	-1.983800	0.172225	2.089491
C	2.152239	1.835214	-1.234979
C	2.414721	0.567516	-0.463089
C	2.360681	1.663208	-2.673063
C	1.837628	-0.623258	-0.893743
C	3.126545	0.607241	0.724087
C	1.965275	-1.776469	-0.139925
C	3.269830	-0.548278	1.480554
C	2.686745	-1.719505	1.051526
C	0.315464	-2.981552	-1.271849
C	-0.871540	-2.449522	-0.786233
C	0.377130	-3.556476	-2.529480
C	-2.006812	-2.494123	-1.579207
C	-0.769171	-3.600626	-3.311389
C	-1.959605	-3.066225	-2.843573
H	-1.285551	0.849970	-0.637556
H	-1.151217	3.179844	1.382775
H	-3.451721	3.445201	1.113634
H	-3.280562	4.647239	-0.158694
H	-4.280865	3.223435	-0.426811
H	-1.209656	2.467233	-2.464969
H	-2.931255	2.806671	-2.531995
H	-1.791166	4.114652	-2.240830
H	-3.642125	0.900879	1.089274
H	2.814479	2.635174	-0.891333
H	1.284067	-0.655376	-1.825051
H	3.556086	1.535421	1.075012
H	3.818971	-0.538960	2.412280
H	-0.906868	-2.014563	0.204379
H	1.312126	-3.966033	-2.888386
H	-2.934081	-2.084516	-1.200519
H	-0.725121	-4.049127	-4.294811
H	-2.848633	-3.099745	-3.458553

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	C15	1.717926
Cl2	C15	1.715035
F3	C23	1.330044
O4	C16	1.424898
O4	C14	1.347942
O5	C14	1.198966
O6	C21	1.352763
O6	C24	1.372545
N7	C18	1.148480
C8	C9	1.490548
C8	C12	1.509698
C8	C10	1.517264
C8	C11	1.511536
C9	C10	1.518726
C9	H30	1.087169
C9	C13	1.478843
C10	H31	1.083788
C10	C14	1.475667
C11	H34	1.091816
C11	H33	1.090609
C11	H32	1.090360
C12	H37	1.090778
C12	H35	1.086377
C12	H36	1.091219
C13	C15	1.327339
C13	H38	1.083558
C16	C17	1.507239
C16	C18	1.463257
C16	H39	1.093888
C17	C20	1.384795
C17	C19	1.391561
C19	C21	1.383630
C19	H40	1.083880
C20	H41	1.081283
C20	C22	1.388523
C21	C23	1.394030
C22	H42	1.081553
C22	C23	1.376890
C24	C26	1.384188
C24	C25	1.388473
C25	C27	1.385511
C25	H43	1.082474
C26	C28	1.388286
C26	H44	1.082020
C27	C29	1.388579
C27	H45	1.082132
C28	H46	1.081764
C28	C29	1.386207
C29	H47	1.081524

Total SCF energy

	Value	Units
Total Energy	-2149.90777913	Eh
Nuclear Repulsion	3200.14807300	Eh
Electronic Energy	-5350.05585213	Eh
One Electron Energy	-9313.33110230	Eh
Two Electron Energy	3963.27525017	Eh
Potential Energy	-4293.44668062	Eh
Kinetic Energy	2143.53890149	Eh
Virial Ratio	2.00297120
Dispersion correction	-0.031232417	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.54749	14.09556	-1.45193
y	16.22624	-15.83990	0.38634
z	-23.53307	23.64572	0.11266
μ [Debye]			3.82965

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.90777913	Eh
Final Single Point Energy	-2149.93901155
Nuclear Repulsion	3200.148073	Eh
Dispersion correction	-0.031232417	Eh

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