Cyfluthrin_CONF76_gas

Title:	Cyfluthrin_CONF76_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455011
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_CONF76_gas
Cl	-2.725406	5.944847	0.468848
Cl	-4.701079	5.772568	-1.625913
F	2.529762	-3.176646	2.839050
O	0.505648	0.862397	-1.475707
O	0.568055	2.172925	0.335905
O	0.914696	-3.784926	0.723984
N	2.768392	-0.372269	-3.551845
C	-2.509074	1.452472	0.305618
C	-2.277632	2.881467	-0.089257
C	-1.509956	1.780102	-0.788527
C	-3.763866	0.737403	-0.135631
C	-2.029873	1.011815	1.667569
C	-3.263792	3.658942	-0.849660
C	-0.058514	1.661501	-0.549889
C	-3.520645	4.950874	-0.684152
C	1.880242	0.559145	-1.278410
C	2.075582	-0.449533	-0.173548
C	2.359291	0.039779	-2.561334
C	1.450217	-1.689589	-0.253820
C	2.850357	-0.138116	0.931019
C	1.592384	-2.610383	0.767237
C	3.017722	-1.062672	1.951619
C	2.386993	-2.284251	1.863744
C	1.604644	-4.956281	0.561946
C	2.892307	-5.014476	0.050495
C	0.924092	-6.117512	0.901691
C	3.499180	-6.252284	-0.111807
C	1.541969	-7.343698	0.729210
C	2.833069	-7.419297	0.224490
H	-1.685637	3.451361	0.617486
H	-1.823081	1.516336	-1.792642
H	-3.616111	-0.342376	-0.089320
H	-4.597786	0.987921	0.521724
H	-4.062628	0.977446	-1.155466
H	-1.748282	-0.042827	1.656666
H	-1.177169	1.582778	2.025606
H	-2.835974	1.131304	2.392832
H	-3.835732	3.151702	-1.616629
H	2.448964	1.467264	-1.052706
H	0.839006	-1.953272	-1.108631
H	3.318282	0.833619	1.010580
H	3.617880	-0.832140	2.821015
H	3.423202	-4.114952	-0.233220
H	-0.080670	-6.051183	1.297545
H	4.503577	-6.297105	-0.511220
H	1.009614	-8.247161	0.995883
H	3.312952	-8.379383	0.093466

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	1.717497
Cl2	C15	1.719162
F3	C23	1.329652
O4	C14	1.346843
O4	C16	1.421407
O5	C14	1.199489
O6	C21	1.356718
O6	C24	1.369072
N7	C18	1.148155
C8	C12	1.509544
C8	C11	1.510141
C8	C9	1.500506
C8	C10	1.517475
C9	H30	1.083846
C9	C13	1.468057
C9	C10	1.513707
C10	H31	1.084374
C10	C14	1.475703
C11	H32	1.090825
C11	H34	1.089469
C11	H33	1.091008
C12	H35	1.091642
C12	H37	1.090909
C12	H36	1.086873
C13	C15	1.327575
C13	H38	1.082889
C16	C17	1.508744
C16	C18	1.464624
C16	H39	1.095019
C17	C20	1.384675
C17	C19	1.391138
C19	C21	1.382256
C19	H40	1.083425
C20	C22	1.387242
C20	H41	1.081459
C21	C23	1.392872
C22	H42	1.081288
C22	C23	1.377605
C24	C26	1.388177
C24	C25	1.386739
C25	H43	1.082353
C25	C27	1.388094
C26	C28	1.383855
C26	H44	1.081964
C27	C29	1.385178
C27	H45	1.081829
C28	C29	1.388307
C28	H46	1.082017
C29	H47	1.081305

Total SCF energy

	Value	Units
Total Energy	-2149.91409251	Eh
Nuclear Repulsion	2866.14823565	Eh
Electronic Energy	-5016.06232816	Eh
One Electron Energy	-8645.38116627	Eh
Two Electron Energy	3629.31883811	Eh
Potential Energy	-4293.44724034	Eh
Kinetic Energy	2143.53314782	Eh
Virial Ratio	2.00297684
Dispersion correction	-0.023842598	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.98128	-5.42309	-0.44181
y	-32.55692	32.13403	-0.42289
z	4.64600	-3.79090	0.85510
μ [Debye]			2.67219

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91409251	Eh
Final Single Point Energy	-2149.93793511
Nuclear Repulsion	2866.14823565	Eh
Dispersion correction	-0.023842598	Eh

Report data

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