Cyfluthrin_CONF60_water

Title:	Cyfluthrin_CONF60_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455305
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_CONF60_water
Cl	-3.120966	5.354086	1.340695
Cl	-4.909422	5.608150	-0.908085
F	2.697555	-3.089632	2.649983
O	0.753887	1.146332	-1.534884
O	0.608104	2.155232	0.454494
O	0.865258	-3.445435	0.659196
N	3.114360	0.072217	-3.560365
C	-2.383054	1.122148	-0.055391
C	-2.289753	2.621790	0.010820
C	-1.353579	1.854346	-0.894894
C	-3.507361	0.462500	-0.814217
C	-1.953112	0.338409	1.160404
C	-3.302095	3.489395	-0.602183
C	0.075594	1.767479	-0.554355
C	-3.713994	4.653178	-0.115810
C	2.122028	0.859561	-1.274179
C	2.292595	-0.210361	-0.223150
C	2.662763	0.416964	-2.560530
C	1.539166	-1.377093	-0.298234
C	3.185800	-0.021631	0.819378
C	1.669698	-2.343262	0.680594
C	3.338538	-0.998295	1.793245
C	2.576461	-2.142570	1.715902
C	1.431533	-4.686715	0.490924
C	2.677912	-4.875995	-0.088990
C	0.664699	-5.768623	0.902638
C	3.157923	-6.170407	-0.244965
C	1.156618	-7.053525	0.734786
C	2.405922	-7.262107	0.163900
H	-1.833601	3.002520	0.917497
H	-1.565653	1.874306	-1.958047
H	-3.748152	0.967022	-1.748960
H	-3.236189	-0.565365	-1.059798
H	-4.411596	0.430379	-0.204115
H	-1.530873	-0.625657	0.868934
H	-1.219124	0.858017	1.773107
H	-2.821405	0.141511	1.791164
H	-3.750747	3.165807	-1.533658
H	2.670516	1.762668	-0.985237
H	0.836383	-1.542908	-1.106323
H	3.764013	0.890767	0.882502
H	4.028569	-0.862989	2.615508
H	3.274792	-4.038403	-0.427613
H	-0.306971	-5.603576	1.350641
H	4.130049	-6.318914	-0.696432
H	0.558972	-7.895647	1.058148
H	2.787749	-8.266249	0.038201

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	1.721732
Cl2	C15	1.722997
F3	C23	1.335701
O4	C16	1.421976
O4	C14	1.344374
O5	C14	1.204863
O6	C24	1.374685
O6	C21	1.364686
N7	C18	1.149983
C8	C9	1.504000
C8	C10	1.516805
C8	C11	1.508316
C8	C12	1.509057
C9	H30	1.084017
C9	C13	1.467429
C9	C10	1.511856
C10	C14	1.471750
C10	H31	1.084282
C11	H33	1.091032
C11	H32	1.089159
C11	H34	1.091282
C12	H36	1.088180
C12	H37	1.091128
C12	H35	1.092091
C13	H38	1.083348
C13	C15	1.326880
C16	C18	1.463894
C16	H39	1.095413
C16	C17	1.509466
C17	C19	1.390883
C17	C20	1.385748
C19	H40	1.083700
C19	C21	1.381530
C20	C22	1.387667
C20	H41	1.082028
C21	C23	1.390812
C22	C23	1.376993
C22	H42	1.081927
C24	C25	1.387655
C24	C26	1.388549
C25	C27	1.389331
C25	H43	1.082817
C26	H44	1.082631
C26	C28	1.386049
C27	C29	1.387258
C27	H45	1.082084
C28	C29	1.389308
C28	H46	1.082087
C29	H47	1.081616

Solvation input


CPCM Dielectric	-0.03887180Eh
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	-2149.92536934	Eh
Nuclear Repulsion	2890.82772312	Eh
Electronic Energy	-5040.75309245	Eh
One Electron Energy	-8694.86556672	Eh
Two Electron Energy	3654.11247426	Eh
Potential Energy	-4293.37694793	Eh
Kinetic Energy	2143.45157859	Eh
Virial Ratio	2.00302026
Dispersion correction	-0.024621434	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.31742	-6.64242	-0.32500
y	-33.13186	32.46204	-0.66982
z	-2.18563	2.50170	0.31607
μ [Debye]			2.05585

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92536934	Eh
Final Single Point Energy	-2149.94999077
CPCM Dielectric	-0.0388718	Eh
Nuclear Repulsion	2890.82772312	Eh
Dispersion correction	-0.024621434	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License