Cyfluthrin_CONF53_water

Title:	Cyfluthrin_CONF53_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455298
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_CONF53_water
Cl	-2.524209	4.030110	-1.373537
Cl	-5.378899	3.761947	-1.020737
F	4.800125	-2.440765	2.080431
O	0.618473	0.878405	-1.282013
O	0.717527	2.156321	0.551168
O	2.338922	-3.073134	1.482995
N	2.576653	0.152199	-3.834488
C	-1.945921	0.466658	1.078307
C	-2.258584	1.903032	0.833417
C	-1.364834	1.179896	-0.139616
C	-2.982586	-0.581806	0.762665
C	-1.067643	0.113548	2.250777
C	-3.604180	2.336196	0.396670
C	0.068539	1.488770	-0.213523
C	-3.808953	3.248693	-0.541316
C	2.026994	0.944904	-1.404950
C	2.752822	0.043865	-0.427666
C	2.311999	0.504359	-2.772188
C	2.135673	-1.103611	0.061760
C	4.054934	0.355024	-0.075117
C	2.831838	-1.943726	0.915806
C	4.759232	-0.489126	0.772620
C	4.143236	-1.619307	1.254317
C	1.096478	-3.545558	1.111871
C	0.090534	-3.540285	2.063561
C	0.886980	-4.066427	-0.156975
C	-1.152109	-4.066926	1.736513
C	-0.362787	-4.578608	-0.474606
C	-1.383676	-4.579620	0.467756
H	-1.750480	2.605876	1.488895
H	-1.808194	0.884225	-1.083399
H	-2.502054	-1.543041	0.572270
H	-3.664067	-0.714339	1.603842
H	-3.577554	-0.331374	-0.115246
H	-0.488932	-0.788970	2.048272
H	-0.376338	0.907641	2.525306
H	-1.692673	-0.087444	3.122358
H	-4.470465	1.902940	0.883396
H	2.391317	1.973445	-1.308395
H	1.118184	-1.342722	-0.219043
H	4.527481	1.250307	-0.457330
H	5.778200	-0.266140	1.060327
H	0.278816	-3.136356	3.050127
H	1.686524	-4.073166	-0.887452
H	-1.940815	-4.069671	2.477323
H	-0.535632	-4.983006	-1.463180
H	-2.354873	-4.983492	0.215018

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	1.718654
Cl2	C15	1.719885
F3	C23	1.337446
O4	C16	1.415439
O4	C14	1.347829
O5	C14	1.204808
O6	C24	1.380067
O6	C21	1.356552
N7	C18	1.150017
C8	C12	1.506899
C8	C9	1.490268
C8	C10	1.526338
C8	C11	1.507840
C9	C13	1.479530
C9	H30	1.087111
C9	C10	1.506157
C10	H31	1.083843
C10	C14	1.468136
C11	H33	1.090670
C11	H34	1.089693
C11	H32	1.091391
C12	H36	1.088050
C12	H37	1.091198
C12	H35	1.091079
C13	H38	1.084003
C13	C15	1.324538
C16	C18	1.464462
C16	H39	1.095423
C16	C17	1.514524
C17	C20	1.384416
C17	C19	1.391802
C19	C21	1.385581
C19	H40	1.082270
C20	C22	1.388266
C20	H41	1.082090
C21	C23	1.392696
C22	H42	1.082032
C22	C23	1.374333
C24	C25	1.384798
C24	C26	1.387503
C25	H43	1.082553
C25	C27	1.388695
C26	C28	1.387493
C26	H44	1.083011
C27	H45	1.082065
C27	C29	1.387884
C28	C29	1.389339
C28	H46	1.081985
C29	H47	1.081764

Solvation input


CPCM Dielectric	-0.03778159Eh
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	-2149.92236811	Eh
Nuclear Repulsion	3030.09450792	Eh
Electronic Energy	-5180.01687603	Eh
One Electron Energy	-8973.14466595	Eh
Two Electron Energy	3793.12778992	Eh
Potential Energy	-4293.39161310	Eh
Kinetic Energy	2143.46924499	Eh
Virial Ratio	2.00301060
Dispersion correction	-0.028344963	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.05888	0.46154	-1.59734
y	-24.07395	23.49656	-0.57738
z	13.44223	-12.11939	1.32284
μ [Debye]			5.47210

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92236811	Eh
Final Single Point Energy	-2149.95071308
CPCM Dielectric	-0.03778159	Eh
Nuclear Repulsion	3030.09450792	Eh
Dispersion correction	-0.028344963	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License