Cyfluthrin_CONF109_water

Title:	Cyfluthrin_CONF109_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455197
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_CONF109_water
Cl	-5.260318	2.736626	0.931093
Cl	-5.268473	5.335279	-0.322165
F	3.545414	-3.685786	-1.336332
O	1.088227	2.017164	-0.156655
O	-0.475831	0.714924	0.767157
O	3.319186	-3.302330	1.360904
N	4.196592	2.887115	0.511668
C	-1.998896	1.609788	-1.868103
C	-2.575020	2.290925	-0.660059
C	-1.079762	2.333023	-0.900808
C	-2.150613	2.240649	-3.230755
C	-2.030932	0.102400	-1.909552
C	-3.328276	3.546604	-0.769767
C	-0.178652	1.590763	-0.005251
C	-4.462989	3.823214	-0.140120
C	2.081398	1.353306	0.610256
C	2.426329	-0.014104	0.069256
C	3.255945	2.225365	0.542551
C	2.642096	-1.059573	0.956300
C	2.563238	-0.216340	-1.297754
C	3.024411	-2.301775	0.481471
C	2.927245	-1.463626	-1.780561
C	3.166486	-2.486044	-0.887746
C	2.576714	-4.460060	1.339782
C	3.173194	-5.577727	1.908236
C	1.290410	-4.524702	0.822944
C	2.472863	-6.773394	1.954100
C	0.604736	-5.732471	0.872228
C	1.187713	-6.859339	1.432861
H	-2.892018	1.617244	0.127905
H	-0.673968	3.267031	-1.272228
H	-1.410415	1.828636	-3.918240
H	-3.139251	2.024894	-3.639586
H	-2.019432	3.321514	-3.219413
H	-2.072604	-0.357095	-0.924357
H	-2.915935	-0.224443	-2.458033
H	-1.155978	-0.288704	-2.432212
H	-2.928843	4.320285	-1.414931
H	1.789729	1.281882	1.663257
H	2.528413	-0.911667	2.023475
H	2.396178	0.590776	-1.998698
H	3.042316	-1.637341	-2.842271
H	4.176368	-5.509782	2.309700
H	0.811005	-3.654028	0.393185
H	2.940184	-7.644348	2.394772
H	-0.397740	-5.783857	0.467797
H	0.646451	-7.795494	1.464568

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	1.721599
Cl2	C15	1.722871
F3	C23	1.335738
O4	C16	1.419595
O4	C14	1.345260
O5	C14	1.204999
O6	C21	1.364333
O6	C24	1.375518
N7	C18	1.150514
C8	C12	1.508298
C8	C10	1.517740
C8	C11	1.509246
C8	C9	1.501745
C9	C10	1.515100
C9	C13	1.468387
C9	H30	1.084076
C10	H31	1.083971
C10	C14	1.471384
C11	H32	1.091001
C11	H34	1.088855
C11	H33	1.091374
C12	H37	1.091641
C12	H36	1.091278
C12	H35	1.087879
C13	C15	1.326854
C13	H38	1.083682
C16	H39	1.094981
C16	C18	1.464456
C16	C17	1.510453
C17	C20	1.388654
C17	C19	1.387951
C19	H40	1.083357
C19	C21	1.383724
C20	C22	1.386119
C20	H41	1.081974
C21	C23	1.388847
C22	H42	1.081964
C22	C23	1.378294
C24	C26	1.387760
C24	C25	1.388563
C25	H43	1.082658
C25	C27	1.386429
C26	H44	1.082864
C26	C28	1.389706
C27	H45	1.082193
C27	C29	1.389492
C28	H46	1.082203
C28	C29	1.387084
C29	H47	1.081830

Solvation input


CPCM Dielectric	-0.03951407Eh
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	-2149.92548103	Eh
Nuclear Repulsion	2859.75275999	Eh
Electronic Energy	-5009.67824102	Eh
One Electron Energy	-8632.47318377	Eh
Two Electron Energy	3622.79494275	Eh
Potential Energy	-4293.36173086	Eh
Kinetic Energy	2143.43624983	Eh
Virial Ratio	2.00302749
Dispersion correction	-0.023766537	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.67932	-10.71969	-1.04037
y	-21.61570	21.13680	-0.47890
z	-11.75548	10.19407	-1.56140
μ [Debye]			4.92197

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92548103	Eh
Final Single Point Energy	-2149.94924757
CPCM Dielectric	-0.03951407	Eh
Nuclear Repulsion	2859.75275999	Eh
Dispersion correction	-0.023766537	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License