Cyfluthrin_CONF50_water

Title:	Cyfluthrin_CONF50_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455295
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_CONF50_water
Cl	-3.407089	4.783707	1.832525
Cl	-5.028704	5.368139	-0.480051
F	2.935197	-3.010076	2.446264
O	0.907829	1.271621	-1.648108
O	0.772454	2.166521	0.397598
O	0.840729	-3.171781	0.692934
N	3.223556	0.214317	-3.738019
C	-2.193491	1.025464	-0.179609
C	-2.162537	2.514347	0.044555
C	-1.204223	1.889832	-0.938726
C	-3.298569	0.405078	-0.996683
C	-1.725870	0.143256	0.950893
C	-3.219345	3.393903	-0.471382
C	0.233126	1.823600	-0.623303
C	-3.797532	4.377465	0.205531
C	2.280449	0.984082	-1.423668
C	2.478284	-0.108482	-0.398229
C	2.792767	0.560045	-2.729074
C	1.617135	-1.199805	-0.374840
C	3.505336	-0.010283	0.526613
C	1.763587	-2.171066	0.597245
C	3.678637	-1.000075	1.484039
C	2.801947	-2.061253	1.514965
C	1.225665	-4.477452	0.501412
C	0.352007	-5.444069	0.982130
C	2.390368	-4.836976	-0.161127
C	0.653726	-6.784848	0.801712
C	2.680856	-6.185703	-0.326883
C	1.821512	-7.163629	0.151428
H	-1.722579	2.813209	0.988906
H	-1.427424	2.012892	-1.992915
H	-2.984950	-0.571676	-1.367568
H	-4.188736	0.256297	-0.383708
H	-3.581002	1.006260	-1.859758
H	-0.965252	0.609056	1.574620
H	-2.571736	-0.098435	1.596277
H	-1.324503	-0.797227	0.568681
H	-3.556756	3.236385	-1.489014
H	2.834505	1.881765	-1.127418
H	0.809362	-1.297503	-1.090144
H	4.169856	0.843701	0.514829
H	4.472026	-0.932060	2.216304
H	-0.555166	-5.144899	1.491625
H	3.067024	-4.090405	-0.557058
H	-0.027514	-7.536315	1.178485
H	3.590142	-6.467581	-0.841208
H	2.057086	-8.211079	0.017902

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	1.721798
Cl2	C15	1.722568
F3	C23	1.336166
O4	C16	1.420260
O4	C14	1.345411
O5	C14	1.204454
O6	C21	1.364644
O6	C24	1.374639
N7	C18	1.150251
C8	C9	1.505981
C8	C10	1.517248
C8	C12	1.508309
C8	C11	1.507875
C9	C13	1.468555
C9	H30	1.083827
C9	C10	1.508385
C10	H31	1.084563
C10	C14	1.473041
C11	H34	1.089076
C11	H32	1.090853
C11	H33	1.090996
C12	H35	1.088368
C12	H36	1.091066
C12	H37	1.091645
C13	C15	1.326614
C13	H38	1.083620
C16	C17	1.511410
C16	C18	1.465047
C16	H39	1.095708
C17	C20	1.385573
C17	C19	1.390363
C19	H40	1.083375
C19	C21	1.381935
C20	C22	1.387943
C20	H41	1.082134
C21	C23	1.390130
C22	H42	1.081806
C22	C23	1.376823
C24	C26	1.387353
C24	C25	1.388782
C25	H43	1.082613
C25	C27	1.386100
C26	C28	1.389577
C26	H44	1.082586
C27	H45	1.082011
C27	C29	1.389269
C28	C29	1.386936
C28	H46	1.082029
C29	H47	1.081885

Solvation input


CPCM Dielectric	-0.03940686Eh
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	-2149.92477851	Eh
Nuclear Repulsion	2908.43672642	Eh
Electronic Energy	-5058.36150493	Eh
One Electron Energy	-8730.03270414	Eh
Two Electron Energy	3671.67119921	Eh
Potential Energy	-4293.37000079	Eh
Kinetic Energy	2143.44522228	Eh
Virial Ratio	2.00302296
Dispersion correction	-0.025178489	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.10102	-7.29622	-0.19520
y	-31.77997	31.17237	-0.60760
z	-5.31874	5.40375	0.08501
μ [Debye]			1.63646

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92477851	Eh
Final Single Point Energy	-2149.949957
CPCM Dielectric	-0.03940686	Eh
Nuclear Repulsion	2908.43672642	Eh
Dispersion correction	-0.025178489	Eh

Report data

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