Cyfluthrin_beta_CONF47_gas

Title:	Cyfluthrin_beta_CONF47_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455434
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_beta_CONF47_gas
Cl	-4.495199	3.772402	-0.689230
Cl	-5.448527	3.723577	2.031729
F	4.979651	-3.692245	0.160867
O	1.173695	1.198397	0.775015
O	0.120372	1.785609	-1.120429
O	2.373115	-3.581707	-0.276356
N	3.753152	3.218863	1.371722
C	-2.141418	0.095388	0.306146
C	-2.484206	1.556047	0.272780
C	-1.137244	1.120127	0.803952
C	-1.927230	-0.612074	-1.009380
C	-2.747501	-0.800776	1.359825
C	-3.458489	2.151949	1.195203
C	0.076023	1.426492	0.022069
C	-4.344446	3.088260	0.878482
C	2.444705	1.310879	0.157258
C	3.156401	-0.025295	0.206439
C	3.177067	2.373885	0.848970
C	2.417237	-1.173341	-0.061773
C	4.515196	-0.124113	0.456198
C	3.029258	-2.414943	-0.081594
C	5.135474	-1.366738	0.439088
C	4.396535	-2.495685	0.171611
C	1.230254	-3.615923	-1.027180
C	1.178219	-3.074767	-2.305175
C	0.134877	-4.275823	-0.492133
C	0.015667	-3.205176	-3.048503
C	-1.017864	-4.409904	-1.252072
C	-1.083858	-3.873521	-2.528975
H	-2.447860	2.004065	-0.713527
H	-0.994882	1.138793	1.878594
H	-2.870513	-1.041692	-1.349935
H	-1.563370	0.044661	-1.795721
H	-1.220454	-1.436963	-0.899660
H	-2.155486	-1.711449	1.460519
H	-2.797548	-0.337555	2.344458
H	-3.760597	-1.091123	1.077334
H	-3.465966	1.811781	2.223251
H	2.323903	1.623265	-0.885994
H	1.352649	-1.116671	-0.247747
H	5.105545	0.755599	0.674759
H	6.194935	-1.458503	0.636332
H	2.038976	-2.567345	-2.721641
H	0.198511	-4.695792	0.502989
H	-0.025626	-2.786034	-4.044905
H	-1.869058	-4.934295	-0.838651
H	-1.985406	-3.975350	-3.117428

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	1.717119
Cl2	C15	1.718313
F3	C23	1.331126
O4	C14	1.350496
O4	C16	1.417654
O5	C14	1.198430
O6	C21	1.352699
O6	C24	1.367859
N7	C18	1.148534
C8	C10	1.518640
C8	C9	1.500714
C8	C11	1.508969
C8	C12	1.510194
C9	C10	1.512110
C9	H30	1.083902
C9	C13	1.468057
C10	H31	1.084191
C10	C14	1.475540
C11	H34	1.091793
C11	H32	1.091023
C11	H33	1.087211
C12	H36	1.089303
C12	H35	1.090847
C12	H37	1.091085
C13	H38	1.082891
C13	C15	1.327370
C16	C17	1.514692
C16	H39	1.095697
C16	C18	1.464514
C17	C19	1.391514
C17	C20	1.385088
C19	H40	1.082195
C19	C21	1.384391
C20	H41	1.081746
C20	C22	1.388940
C21	C23	1.392867
C22	H42	1.081565
C22	C23	1.375535
C24	C25	1.388823
C24	C26	1.386216
C25	C27	1.386027
C25	H43	1.082508
C26	H44	1.081985
C26	C28	1.387190
C27	C29	1.387642
C27	H45	1.081759
C28	C29	1.386558
C28	H46	1.081866
C29	H47	1.081404

Total SCF energy

	Value	Units
Total Energy	-2149.91279824	Eh
Nuclear Repulsion	2957.68732891	Eh
Electronic Energy	-5107.60012715	Eh
One Electron Energy	-8827.98972076	Eh
Two Electron Energy	3720.38959361	Eh
Potential Energy	-4293.43439627	Eh
Kinetic Energy	2143.52159803	Eh
Virial Ratio	2.00298164
Dispersion correction	-0.026595155	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.20954	-3.04068	-0.83114
y	-24.90285	23.32146	-1.58139
z	-7.34052	6.95700	-0.38352
μ [Debye]			4.64438

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91279824	Eh
Final Single Point Energy	-2149.93939339
Nuclear Repulsion	2957.68732891	Eh
Dispersion correction	-0.026595155	Eh

Report data

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