Cyfluthrin_beta_CONF17_water

Title:	Cyfluthrin_beta_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455634
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_CONF17_water
Cl	-3.303110	-0.149399	1.470879
Cl	-4.614074	-1.007057	-0.950670
F	4.271596	-2.833754	-1.353048
O	0.940897	2.230305	0.279696
O	1.527265	2.635237	-1.834854
O	1.752004	-2.736506	-0.600249
N	2.380872	1.974964	3.227944
C	-1.812619	3.368481	-0.649405
C	-1.810076	1.892161	-0.372852
C	-0.778045	2.481333	-1.314208
C	-1.427435	4.297250	0.474395
C	-2.854463	3.954763	-1.569900
C	-2.813910	0.974506	-0.927848
C	0.663379	2.473572	-1.008656
C	-3.479361	0.066163	-0.226238
C	2.302765	2.018067	0.615911
C	2.833004	0.709755	0.074722
C	2.329876	2.000142	2.079298
C	2.001823	-0.405323	0.032034
C	4.144928	0.632953	-0.360247
C	2.488731	-1.604933	-0.458767
C	4.641010	-0.571493	-0.841215
C	3.813020	-1.668523	-0.883930
C	0.611165	-2.901282	0.158703
C	-0.590929	-3.084488	-0.505993
C	0.683377	-2.942109	1.543804
C	-1.741708	-3.324006	0.233727
C	-0.475739	-3.173597	2.270217
C	-1.688623	-3.365361	1.619822
H	-1.441465	1.627662	0.610864
H	-0.952077	2.321095	-2.372484
H	-0.932999	5.188969	0.085289
H	-2.325943	4.622630	1.000988
H	-0.770463	3.838685	1.209913
H	-3.081108	3.312346	-2.419720
H	-3.783574	4.133093	-1.025844
H	-2.512238	4.912598	-1.964464
H	-3.019738	1.025208	-1.989957
H	2.934765	2.848283	0.283698
H	0.974015	-0.339612	0.367831
H	4.784918	1.504740	-0.331493
H	5.663642	-0.654153	-1.184679
H	-0.624956	-3.049643	-1.587522
H	1.630826	-2.801105	2.050469
H	-2.683550	-3.470623	-0.279140
H	-0.426148	-3.208193	3.350727
H	-2.588327	-3.546749	2.192193

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	1.719807
Cl2	C15	1.721678
F3	C23	1.337209
O4	C16	1.418721
O4	C14	1.340166
O5	C14	1.206249
O6	C21	1.357660
O6	C24	1.380099
N7	C18	1.150053
C8	C9	1.502002
C8	C11	1.507947
C8	C10	1.516357
C8	C12	1.508800
C9	C10	1.516035
C9	C13	1.468943
C9	H30	1.083296
C10	H31	1.084395
C10	C14	1.473474
C11	H32	1.091345
C11	H34	1.087603
C11	H33	1.091095
C12	H36	1.091350
C12	H37	1.090984
C12	H35	1.089156
C13	C15	1.326713
C13	H38	1.083057
C16	C18	1.463748
C16	H39	1.095011
C16	C17	1.511860
C17	C19	1.391432
C17	C20	1.384284
C19	H40	1.083267
C19	C21	1.384568
C20	H41	1.081863
C20	C22	1.388567
C21	C23	1.392318
C22	H42	1.081932
C22	C23	1.375088
C24	C25	1.385790
C24	C26	1.387583
C25	H43	1.082625
C25	C27	1.388829
C26	H44	1.083629
C26	C28	1.387376
C27	C29	1.387727
C27	H45	1.082403
C28	H46	1.082201
C28	C29	1.389559
C29	H47	1.081655

Solvation input


CPCM Dielectric	-0.03910082Eh
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	-2149.92231390	Eh
Nuclear Repulsion	3102.13896321	Eh
Electronic Energy	-5252.06127711	Eh
One Electron Energy	-9117.50277016	Eh
Two Electron Energy	3865.44149305	Eh
Potential Energy	-4293.37797965	Eh
Kinetic Energy	2143.45566575	Eh
Virial Ratio	2.00301693
Dispersion correction	-0.028345121	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.12813	0.16987	-0.95825
y	21.13343	-19.72359	1.40984
z	-1.37646	0.58256	-0.79390
μ [Debye]			4.77978

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.9223139	Eh
Final Single Point Energy	-2149.95065902
CPCM Dielectric	-0.03910082	Eh
Nuclear Repulsion	3102.13896321	Eh
Dispersion correction	-0.028345121	Eh

Report data

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