Cyfluthrin_CONF386_water

Title:	Cyfluthrin_CONF386_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455283
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_CONF386_water
Cl	-3.528384	3.331121	1.942875
Cl	-5.182001	4.431666	-0.148584
F	4.216823	-3.691909	-0.985849
O	0.639896	1.353232	0.187336
O	1.243814	1.712870	-1.927727
O	2.560503	-3.622780	1.103578
N	3.402495	3.342675	0.047639
C	-2.011375	0.418769	-1.143596
C	-2.154138	1.708185	-0.385643
C	-1.063926	1.567445	-1.434370
C	-2.984522	0.076607	-2.245371
C	-1.538267	-0.799874	-0.389022
C	-3.252670	2.644703	-0.653690
C	0.372236	1.550021	-1.108986
C	-3.891010	3.365688	0.259603
C	1.997533	1.205377	0.589832
C	2.625956	-0.085883	0.121533
C	2.783405	2.392944	0.242170
C	2.265332	-1.247348	0.797106
C	3.538789	-0.149077	-0.924108
C	2.807209	-2.466054	0.424492
C	4.085246	-1.366125	-1.300731
C	3.705182	-2.510212	-0.632454
C	1.263954	-4.044808	1.276568
C	0.265965	-3.788928	0.347173
C	1.002453	-4.791154	2.416927
C	-1.012302	-4.280000	0.577328
C	-0.276548	-5.285242	2.625981
C	-1.290877	-5.027421	1.713049
H	-1.818199	1.664239	0.643212
H	-1.244761	2.064618	-2.380772
H	-3.904508	-0.332201	-1.824401
H	-3.248334	0.930853	-2.867173
H	-2.554621	-0.682826	-2.900298
H	-0.924010	-1.430725	-1.033173
H	-0.968730	-0.566792	0.507715
H	-2.402600	-1.389404	-0.077811
H	-3.574615	2.765573	-1.681390
H	1.943503	1.193438	1.680192
H	1.574155	-1.203926	1.631454
H	3.846871	0.743112	-1.451934
H	4.796084	-1.425305	-2.114445
H	0.472349	-3.220578	-0.550604
H	1.793612	-4.984693	3.130078
H	-1.791601	-4.078087	-0.145904
H	-0.479718	-5.868625	3.514381
H	-2.288722	-5.408426	1.883794

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	1.722236
Cl2	C15	1.723248
F3	C23	1.335317
O4	C16	1.423742
O4	C14	1.338215
O5	C14	1.206857
O6	C21	1.363832
O6	C24	1.374435
N7	C18	1.150262
C8	C11	1.509304
C8	C10	1.517124
C8	C9	1.502487
C8	C12	1.509405
C9	C13	1.468226
C9	H30	1.083203
C9	C10	1.519276
C10	H31	1.084232
C10	C14	1.472664
C11	H33	1.089023
C11	H32	1.091198
C11	H34	1.091092
C12	H37	1.091545
C12	H35	1.090970
C12	H36	1.087583
C13	C15	1.327178
C13	H38	1.083709
C16	C17	1.510487
C16	H39	1.091763
C16	C18	1.465871
C17	C19	1.391204
C17	C20	1.389468
C19	H40	1.084319
C19	C21	1.384816
C20	H41	1.081442
C20	C22	1.386242
C21	C23	1.387602
C22	H42	1.082092
C22	C23	1.378397
C24	C25	1.387527
C24	C26	1.387744
C25	H43	1.082414
C25	C27	1.388557
C26	C28	1.386964
C26	H44	1.082578
C27	C29	1.387842
C27	H45	1.082192
C28	H46	1.082067
C28	C29	1.388805
C29	H47	1.081672

Solvation input


CPCM Dielectric	-0.04286664Eh
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	-2149.92212676	Eh
Nuclear Repulsion	2970.39575209	Eh
Electronic Energy	-5120.31787885	Eh
One Electron Energy	-8853.11060122	Eh
Two Electron Energy	3732.79272237	Eh
Potential Energy	-4293.36339055	Eh
Kinetic Energy	2143.44126378	Eh
Virial Ratio	2.00302358
Dispersion correction	-0.026741865	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.20005	-0.74304	-1.94309
y	-25.99776	24.03914	-1.95862
z	-6.68436	7.08590	0.40154
μ [Debye]			7.08657

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92212676	Eh
Final Single Point Energy	-2149.94886863
CPCM Dielectric	-0.04286664	Eh
Nuclear Repulsion	2970.39575209	Eh
Dispersion correction	-0.026741865	Eh

Report data

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