Cyfluthrin_beta_CONF67_water

Title:	Cyfluthrin_beta_CONF67_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455669
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_CONF67_water
Cl	-3.006684	5.404127	-1.377836
Cl	-4.841156	5.662011	0.832795
F	2.833257	-3.010408	-2.621781
O	0.685841	1.031654	1.662147
O	0.720147	2.152721	-0.271912
O	0.794931	-3.391533	-0.850848
N	2.849749	-0.272394	3.776476
C	-2.327309	1.189428	-0.061919
C	-2.187481	2.686454	-0.020218
C	-1.347734	1.833995	0.901818
C	-1.826980	0.473853	-1.291934
C	-3.526476	0.520740	0.562690
C	-3.220415	3.547285	0.568397
C	0.101984	1.725564	0.669788
C	-3.627487	4.707116	0.069172
C	2.059341	0.710419	1.488278
C	2.278440	-0.298641	0.385908
C	2.481687	0.159333	2.776440
C	1.459136	-1.419503	0.301637
C	3.292901	-0.104608	-0.538328
C	1.646394	-2.332257	-0.719235
C	3.496124	-1.025738	-1.556324
C	2.666929	-2.121641	-1.639248
C	1.282735	-4.667730	-0.692325
C	2.453349	-4.950028	-0.002511
C	0.512704	-5.688287	-1.234142
C	2.853576	-6.273863	0.132254
C	0.923169	-7.004306	-1.084526
C	2.097088	-7.305064	-0.404531
H	-1.650854	3.107101	-0.862610
H	-1.644030	1.791647	1.944202
H	-2.646079	0.355371	-2.001724
H	-1.028133	1.003270	-1.807005
H	-1.464351	-0.524117	-1.038757
H	-4.378634	0.556511	-0.117579
H	-3.305783	-0.528725	0.762246
H	-3.828073	0.975120	1.505113
H	-3.687919	3.221357	1.489921
H	2.659173	1.607577	1.303010
H	0.662043	-1.590522	1.015256
H	3.926238	0.770318	-0.475038
H	4.278839	-0.883176	-2.289057
H	3.052338	-4.162352	0.436832
H	-0.399790	-5.452283	-1.767375
H	3.767578	-6.494419	0.667961
H	0.321886	-7.797542	-1.509033
H	2.416678	-8.332729	-0.293160

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	1.721933
Cl2	C15	1.722770
F3	C23	1.335269
O4	C16	1.421241
O4	C14	1.344313
O5	C14	1.204735
O6	C24	1.375413
O6	C21	1.365422
N7	C18	1.149752
C8	C9	1.504120
C8	C10	1.517835
C8	C12	1.508404
C8	C11	1.508414
C9	C13	1.467805
C9	H30	1.083760
C9	C10	1.510633
C10	H31	1.084504
C10	C14	1.472168
C11	H33	1.087997
C11	H34	1.091578
C11	H32	1.090304
C12	H36	1.090828
C12	H37	1.088845
C12	H35	1.090971
C13	H38	1.083511
C13	C15	1.326703
C16	C18	1.463364
C16	C17	1.510439
C16	H39	1.094995
C17	C19	1.390932
C17	C20	1.385999
C19	C21	1.382160
C19	H40	1.083447
C20	C22	1.387839
C20	H41	1.081951
C21	C23	1.390063
C22	C23	1.376751
C22	H42	1.081603
C24	C25	1.387758
C24	C26	1.388542
C25	C27	1.389562
C25	H43	1.082702
C26	H44	1.082904
C26	C28	1.386641
C27	C29	1.387007
C27	H45	1.082140
C28	C29	1.389581
C28	H46	1.082114
C29	H47	1.081960

Solvation input


CPCM Dielectric	-0.03901487Eh
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	-2149.92529128	Eh
Nuclear Repulsion	2892.48901002	Eh
Electronic Energy	-5042.41430130	Eh
One Electron Energy	-8698.17413992	Eh
Two Electron Energy	3655.75983862	Eh
Potential Energy	-4293.37594723	Eh
Kinetic Energy	2143.45065595	Eh
Virial Ratio	2.00302066
Dispersion correction	-0.024685058	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.60791	-5.88123	-0.27332
y	-32.98634	32.38504	-0.60130
z	1.17961	-1.48697	-0.30737
μ [Debye]			1.85175

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92529128	Eh
Final Single Point Energy	-2149.94997634
CPCM Dielectric	-0.03901487	Eh
Nuclear Repulsion	2892.48901002	Eh
Dispersion correction	-0.024685058	Eh

Report data

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