Cyfluthrin_CONF378_water

Title:	Cyfluthrin_CONF378_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455279
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_CONF378_water
Cl	-2.524303	1.700912	-2.558120
Cl	-5.387937	1.815782	-2.192062
F	4.081736	-3.635668	1.182414
O	0.643908	1.485289	0.253714
O	0.603116	3.584322	-0.499087
O	1.784849	-3.483816	-0.285314
N	2.342659	1.656654	-2.699947
C	-2.004259	3.729278	1.284028
C	-2.346756	3.609565	-0.157854
C	-1.375805	2.618336	0.446931
C	-3.004611	3.257426	2.310193
C	-1.185230	4.909158	1.742127
C	-3.673083	3.140543	-0.613535
C	0.026436	2.657354	0.015543
C	-3.840467	2.331792	-1.649242
C	2.011773	1.394490	-0.115267
C	2.534006	0.038065	0.279884
C	2.166914	1.565725	-1.566521
C	1.872673	-1.115527	-0.132812
C	3.702095	-0.053973	1.019489
C	2.392902	-2.355682	0.181651
C	4.231233	-1.297532	1.337826
C	3.578493	-2.429363	0.907729
C	1.365130	-4.437480	0.613860
C	1.030971	-4.135250	1.926207
C	1.254797	-5.733240	0.129154
C	0.596650	-5.155738	2.762438
C	0.810690	-6.738401	0.974682
C	0.486420	-6.457713	2.295792
H	-1.885909	4.348964	-0.808475
H	-1.758148	1.625100	0.651186
H	-2.501290	3.006027	3.244657
H	-3.728425	4.045552	2.525158
H	-3.556278	2.375427	1.984197
H	-0.568394	4.645128	2.602500
H	-0.535593	5.309469	0.967241
H	-1.854683	5.713452	2.051693
H	-4.557145	3.497148	-0.097449
H	2.601424	2.175630	0.374054
H	0.960240	-1.061530	-0.714733
H	4.213440	0.842305	1.344801
H	5.148083	-1.384099	1.905449
H	1.097903	-3.122938	2.304711
H	1.516945	-5.950508	-0.898480
H	0.340615	-4.922903	3.787659
H	0.727473	-7.749057	0.597215
H	0.148884	-7.246813	2.954006

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	1.719406
Cl2	C15	1.719181
F3	C23	1.335619
O4	C16	1.419664
O4	C14	1.346006
O5	C14	1.206927
O6	C24	1.376282
O6	C21	1.363991
N7	C18	1.150569
C8	C11	1.508762
C8	C12	1.507574
C8	C9	1.486829
C8	C10	1.526394
C9	H30	1.087381
C9	C13	1.478773
C9	C10	1.513620
C10	H31	1.083708
C10	C14	1.467616
C11	H32	1.090760
C11	H33	1.091448
C11	H34	1.090198
C12	H37	1.091278
C12	H35	1.091073
C12	H36	1.087532
C13	H38	1.084010
C13	C15	1.324683
C16	C18	1.469533
C16	H39	1.094213
C16	C17	1.506240
C17	C20	1.385611
C17	C19	1.392284
C19	H40	1.083551
C19	C21	1.381126
C20	H41	1.081950
C20	C22	1.388440
C21	C23	1.392208
C22	H42	1.081806
C22	C23	1.375534
C24	C25	1.387537
C24	C26	1.387843
C25	H43	1.082830
C25	C27	1.388997
C26	H44	1.082570
C26	C28	1.386541
C27	H45	1.082056
C27	C29	1.387461
C28	H46	1.082050
C28	C29	1.388981
C29	H47	1.081598

Solvation input


CPCM Dielectric	-0.04122426Eh
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	-2149.92401026	Eh
Nuclear Repulsion	2903.32188667	Eh
Electronic Energy	-5053.24589692	Eh
One Electron Energy	-8720.45610025	Eh
Two Electron Energy	3667.21020333	Eh
Potential Energy	-4293.38307717	Eh
Kinetic Energy	2143.45906691	Eh
Virial Ratio	2.00301613
Dispersion correction	-0.023842615	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.90822	-3.60948	-0.70126
y	4.98855	-4.66145	0.32711
z	28.47716	-24.78281	3.69435
μ [Debye]			9.59407

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92401026	Eh
Final Single Point Energy	-2149.94785287
CPCM Dielectric	-0.04122426	Eh
Nuclear Repulsion	2903.32188667	Eh
Dispersion correction	-0.023842615	Eh

Report data

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