Cyfluthrin_CONF57_gas

Title:	Cyfluthrin_CONF57_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455002
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_CONF57_gas
Cl	-2.697609	3.841809	-1.518554
Cl	-5.470223	3.660094	-0.738008
F	4.526860	-2.220525	2.390877
O	0.583737	0.835244	-1.396097
O	0.776127	2.225955	0.346633
O	2.166684	-3.013686	1.527083
N	2.519558	-0.134495	-3.904563
C	-1.794287	0.526909	1.149191
C	-2.133030	1.956280	0.873207
C	-1.329929	1.191129	-0.140402
C	-2.860161	-0.528166	0.976344
C	-0.812325	0.212059	2.250021
C	-3.518403	2.373838	0.565021
C	0.096211	1.511340	-0.333454
C	-3.849096	3.184412	-0.430935
C	1.991717	0.849649	-1.541822
C	2.681830	0.024170	-0.478540
C	2.261563	0.296478	-2.871568
C	2.071496	-1.133461	-0.007716
C	3.914260	0.415215	0.009675
C	2.690006	-1.899561	0.966793
C	4.546564	-0.353461	0.976899
C	3.934749	-1.491781	1.447064
C	1.031021	-3.575230	1.005416
C	-0.090309	-3.644887	1.816527
C	1.014438	-4.105182	-0.277654
C	-1.243188	-4.248978	1.335030
C	-0.147084	-4.694652	-0.751500
C	-1.278502	-4.767477	0.049624
H	-1.558226	2.684364	1.441049
H	-1.842782	0.856519	-1.034949
H	-3.443637	-0.639711	1.892647
H	-3.552836	-0.293734	0.167771
H	-2.404094	-1.494594	0.755288
H	-0.288575	-0.723168	2.046305
H	-0.065015	0.988780	2.394344
H	-1.347336	0.089620	3.193510
H	-4.315974	2.023793	1.209945
H	2.378790	1.874110	-1.515824
H	1.106798	-1.433682	-0.395682
H	4.385971	1.321156	-0.347179
H	5.509026	-0.066135	1.378089
H	-0.051532	-3.240621	2.819664
H	1.899106	-4.058031	-0.900009
H	-2.116968	-4.310603	1.970293
H	-0.164025	-5.104395	-1.752541
H	-2.179803	-5.233601	-0.324880

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	1.714937
Cl2	C15	1.717155
F3	C23	1.331333
O4	C16	1.415574
O4	C14	1.350555
O5	C14	1.198115
O6	C24	1.370109
O6	C21	1.352429
N7	C18	1.148642
C8	C12	1.508379
C8	C9	1.494662
C8	C10	1.523111
C8	C11	1.509684
C9	C13	1.479389
C9	H30	1.087635
C9	C10	1.502608
C10	H31	1.084065
C10	C14	1.474340
C11	H34	1.091259
C11	H32	1.092015
C11	H33	1.090205
C12	H37	1.091513
C12	H35	1.091084
C12	H36	1.087473
C13	H38	1.083779
C13	C15	1.326015
C16	C18	1.465278
C16	H39	1.095455
C16	C17	1.512693
C17	C20	1.382083
C17	C19	1.390788
C19	C21	1.385327
C19	H40	1.082263
C20	H41	1.081936
C20	C22	1.387874
C21	C23	1.395109
C22	C23	1.375189
C22	H42	1.081593
C24	C25	1.385689
C24	C26	1.388306
C25	H43	1.082228
C25	C27	1.387766
C26	H44	1.082676
C26	C28	1.386051
C27	H45	1.082057
C27	C29	1.386491
C28	C29	1.388240
C28	H46	1.081785
C29	H47	1.081605

Total SCF energy

	Value	Units
Total Energy	-2149.91015912	Eh
Nuclear Repulsion	3040.52481997	Eh
Electronic Energy	-5190.43497909	Eh
One Electron Energy	-8994.05177577	Eh
Two Electron Energy	3803.61679667	Eh
Potential Energy	-4293.44957875	Eh
Kinetic Energy	2143.53941963	Eh
Virial Ratio	2.00297207
Dispersion correction	-0.028542905	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.31740	-1.27621	-0.95880
y	-23.45165	23.01050	-0.44116
z	12.66839	-11.54369	1.12470
μ [Debye]			3.92036

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91015912	Eh
Final Single Point Energy	-2149.93870202
Nuclear Repulsion	3040.52481997	Eh
Dispersion correction	-0.028542905	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License