Cyfluthrin_beta_CONF18_water

Title:	Cyfluthrin_beta_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455635
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_CONF18_water
Cl	-3.472688	-0.178504	1.279145
Cl	-4.678145	-0.846525	-1.255433
F	4.333400	-2.792320	-1.377263
O	0.936747	2.165871	0.415643
O	1.603031	2.696557	-1.646137
O	1.788858	-2.739965	-0.693178
N	2.276554	1.769310	3.396575
C	-1.765541	3.389422	-0.538235
C	-1.798492	1.897172	-0.365664
C	-0.720518	2.530551	-1.222675
C	-1.410701	4.231750	0.661760
C	-2.760789	4.055880	-1.455589
C	-2.800417	1.048233	-1.024414
C	0.707866	2.489704	-0.864324
C	-3.539022	0.131727	-0.411679
C	2.287119	1.941228	0.788769
C	2.841448	0.664864	0.198401
C	2.263669	1.847882	2.249280
C	2.015964	-0.447385	0.069384
C	4.166817	0.613156	-0.197140
C	2.520399	-1.617542	-0.471478
C	4.680976	-0.562700	-0.726648
C	3.857458	-1.656255	-0.857660
C	0.621343	-2.923514	0.021296
C	0.660677	-3.086097	1.398266
C	-0.572494	-2.986161	-0.677978
C	-0.524160	-3.315809	2.082139
C	-1.750382	-3.222774	0.018436
C	-1.730443	-3.383835	1.396667
H	-1.476232	1.554891	0.610519
H	-0.854605	2.444931	-2.295350
H	-0.799110	3.708647	1.393253
H	-0.879503	5.134620	0.355876
H	-2.325250	4.544253	1.168174
H	-2.385731	5.030122	-1.772471
H	-2.966457	3.475055	-2.353686
H	-3.706409	4.217311	-0.935392
H	-2.943762	1.163246	-2.092295
H	2.925937	2.789124	0.521327
H	0.978521	-0.400503	0.376965
H	4.803282	1.482644	-0.100736
H	5.714393	-0.626545	-1.040547
H	1.602390	-3.035905	1.930802
H	-0.580563	-2.857993	-1.752729
H	-0.501218	-3.442349	3.156449
H	-2.686808	-3.272907	-0.521310
H	-2.651196	-3.561391	1.935583

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	1.720328
Cl2	C15	1.722353
F3	C23	1.336844
O4	C16	1.418870
O4	C14	1.339989
O5	C14	1.206375
O6	C21	1.357990
O6	C24	1.381034
N7	C18	1.150055
C8	C9	1.502557
C8	C11	1.508448
C8	C10	1.515978
C8	C12	1.508716
C9	C10	1.515805
C9	H30	1.083486
C9	C13	1.469184
C10	H31	1.084408
C10	C14	1.473216
C11	H33	1.091288
C11	H32	1.087549
C11	H34	1.091106
C12	H37	1.091266
C12	H35	1.090977
C12	H36	1.089144
C13	C15	1.327013
C13	H38	1.083580
C16	H39	1.094779
C16	C18	1.463679
C16	C17	1.511595
C17	C19	1.391103
C17	C20	1.384099
C19	H40	1.083094
C19	C21	1.384288
C20	H41	1.081846
C20	C22	1.388300
C21	C23	1.392251
C22	H42	1.081924
C22	C23	1.375212
C24	C26	1.384975
C24	C25	1.387093
C25	H43	1.083022
C25	C27	1.387187
C26	H44	1.082396
C26	C28	1.388668
C27	H45	1.081980
C27	C29	1.389107
C28	C29	1.387753
C28	H46	1.082004
C29	H47	1.081546

Solvation input


CPCM Dielectric	-0.03922281Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2149.92256404	Eh
Nuclear Repulsion	3096.46867967	Eh
Electronic Energy	-5246.39124371	Eh
One Electron Energy	-9106.08854908	Eh
Two Electron Energy	3859.69730536	Eh
Potential Energy	-4293.38432944	Eh
Kinetic Energy	2143.46176540	Eh
Virial Ratio	2.00301419
Dispersion correction	-0.028229031	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.35569	-0.55317	-0.90887
y	20.98579	-19.53138	1.45442
z	0.18571	-0.91457	-0.72886
μ [Debye]			4.73661

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92256404	Eh
Final Single Point Energy	-2149.95079307
CPCM Dielectric	-0.03922281	Eh
Nuclear Repulsion	3096.46867967	Eh
Dispersion correction	-0.028229031	Eh

Report data

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