Cyfluthrin_CONF22_water

Title:	Cyfluthrin_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455234
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_CONF22_water
Cl	-2.186913	-0.672619	-1.625639
Cl	-4.234029	-1.194853	0.336071
F	3.248519	-3.081196	0.632834
O	1.135588	2.699318	-0.162185
O	1.324683	2.466625	2.048332
O	1.323873	-2.293625	-1.099999
N	3.149806	3.049981	-2.754852
C	-1.785936	3.431185	0.256905
C	-1.668000	1.953918	0.030089
C	-0.842289	2.626803	1.124065
C	-2.991465	3.985145	0.979475
C	-1.285176	4.359824	-0.824207
C	-2.701227	0.995466	0.434319
C	0.626709	2.604285	1.073385
C	-2.986685	-0.135854	-0.199562
C	2.514263	2.382374	-0.310374
C	2.758454	0.909377	-0.093052
C	2.846739	2.765141	-1.682899
C	1.934336	-0.018430	-0.722401
C	3.752957	0.485592	0.773309
C	2.107233	-1.365439	-0.475280
C	3.939321	-0.867957	1.015631
C	3.108655	-1.774984	0.396616
C	0.314436	-2.886669	-0.377418
C	-0.159080	-2.376518	0.823222
C	-0.244803	-4.027583	-0.936428
C	-1.205776	-3.026260	1.464403
C	-1.289568	-4.662487	-0.283264
C	-1.774631	-4.167936	0.920671
H	-1.107538	1.683959	-0.856937
H	-1.196021	2.465907	2.135791
H	-2.770013	4.982919	1.361028
H	-3.837661	4.071373	0.296228
H	-3.303037	3.375813	1.826893
H	-2.129212	4.676380	-1.439041
H	-0.841126	5.257338	-0.391051
H	-0.556567	3.903265	-1.488811
H	-3.276842	1.214774	1.325789
H	3.141014	2.979292	0.359685
H	1.147408	0.292248	-1.400251
H	4.386487	1.208574	1.269870
H	4.710892	-1.212062	1.691287
H	0.258894	-1.478960	1.260564
H	0.134970	-4.412266	-1.874483
H	-1.578058	-2.626252	2.398232
H	-1.723153	-5.552922	-0.719294
H	-2.588657	-4.667331	1.428451

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	1.720886
Cl2	C15	1.721699
F3	C23	1.334747
O4	C16	1.422378
O4	C14	1.339635
O5	C14	1.206913
O6	C24	1.375786
O6	C21	1.365817
N7	C18	1.149812
C8	C9	1.499224
C8	C12	1.510607
C8	C10	1.513098
C8	C11	1.510721
C9	H30	1.083425
C9	C10	1.526878
C9	C13	1.466148
C10	H31	1.083791
C10	C14	1.470044
C11	H33	1.091013
C11	H32	1.090952
C11	H34	1.089257
C12	H37	1.086745
C12	H36	1.091025
C12	H35	1.091158
C13	H38	1.083581
C13	C15	1.327847
C16	C17	1.508833
C16	C18	1.463173
C16	H39	1.094581
C17	C19	1.391430
C17	C20	1.385356
C19	H40	1.084093
C19	C21	1.380361
C20	H41	1.081959
C20	C22	1.387641
C21	C23	1.389524
C22	C23	1.376911
C22	H42	1.081777
C24	C26	1.388137
C24	C25	1.387807
C25	H43	1.082396
C25	C27	1.388831
C26	H44	1.082661
C26	C28	1.386095
C27	C29	1.386602
C27	H45	1.081960
C28	H46	1.082124
C28	C29	1.389002
C29	H47	1.081607

Solvation input


CPCM Dielectric	-0.04015932Eh
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	-2149.92270756	Eh
Nuclear Repulsion	3161.43493148	Eh
Electronic Energy	-5311.35763904	Eh
One Electron Energy	-9236.20094575	Eh
Two Electron Energy	3924.84330670	Eh
Potential Energy	-4293.39185607	Eh
Kinetic Energy	2143.46914851	Eh
Virial Ratio	2.00301080
Dispersion correction	-0.030430079	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.36562	3.37269	-0.99293
y	20.75215	-19.52628	1.22587
z	8.24229	-6.59530	1.64699
μ [Debye]			5.79688

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92270756	Eh
Final Single Point Energy	-2149.95313764
CPCM Dielectric	-0.04015932	Eh
Nuclear Repulsion	3161.43493148	Eh
Dispersion correction	-0.030430079	Eh

Report data

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