Cyfluthrin_CONF136_water

Title:	Cyfluthrin_CONF136_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455212
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_CONF136_water
Cl	-5.327906	2.324418	0.445341
Cl	-5.193138	5.066295	-0.437041
F	4.555897	-3.107740	-1.788153
O	0.985109	1.640675	0.161414
O	-0.660288	0.151192	0.446375
O	2.576470	-3.833139	-0.208944
N	3.468150	2.602384	2.107924
C	-1.802182	1.511277	-2.136871
C	-2.513319	2.034101	-0.924222
C	-0.995257	2.052924	-0.970952
C	-1.764254	2.340683	-3.397515
C	-1.871746	0.029799	-2.412775
C	-3.229922	3.315151	-0.931820
C	-0.253616	1.167788	-0.058918
C	-4.417861	3.530226	-0.381343
C	1.825972	0.880361	1.027627
C	2.579493	-0.187562	0.274999
C	2.744110	1.852725	1.621678
C	2.214343	-1.519100	0.439175
C	3.599467	0.159562	-0.600362
C	2.883415	-2.510783	-0.260899
C	4.270327	-0.827733	-1.304599
C	3.910996	-2.144251	-1.123342
C	1.974490	-4.353393	0.916138
C	2.535548	-4.186421	2.174663
C	0.824351	-5.104469	0.736838
C	1.923509	-4.782171	3.267419
C	0.229419	-5.705288	1.838185
C	0.772010	-5.542453	3.105031
H	-2.932653	1.265682	-0.284998
H	-0.529054	3.015348	-1.147785
H	-1.605518	3.401353	-3.208343
H	-0.955326	1.999597	-4.044996
H	-2.699052	2.232343	-3.949922
H	-0.954071	-0.318205	-2.889950
H	-2.041581	-0.570350	-1.522383
H	-2.695505	-0.168323	-3.100051
H	-2.757889	4.158175	-1.422355
H	1.250503	0.437555	1.845553
H	1.409505	-1.778101	1.115329
H	3.890190	1.193393	-0.737054
H	5.075812	-0.577045	-1.981894
H	3.439540	-3.604112	2.303125
H	0.403404	-5.224697	-0.253221
H	2.356422	-4.655123	4.250826
H	-0.665960	-6.297118	1.700941
H	0.303153	-6.007342	3.961902

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	1.722081
Cl2	C15	1.721530
F3	C23	1.336481
O4	C16	1.426693
O4	C14	1.344101
O5	C14	1.205890
O6	C24	1.377989
O6	C21	1.358507
N7	C18	1.150069
C8	C12	1.508555
C8	C10	1.517853
C8	C11	1.509495
C8	C9	1.499859
C9	C10	1.518898
C9	C13	1.467878
C9	H30	1.083935
C10	H31	1.083917
C10	C14	1.471497
C11	H33	1.090842
C11	H32	1.089038
C11	H34	1.091210
C12	H35	1.091297
C12	H37	1.090953
C12	H36	1.087116
C13	C15	1.326831
C13	H38	1.083572
C16	C17	1.508212
C16	H39	1.093730
C16	C18	1.463341
C17	C19	1.390425
C17	C20	1.388200
C19	H40	1.082603
C19	C21	1.386072
C20	H41	1.082595
C20	C22	1.385913
C21	C23	1.390711
C22	H42	1.081841
C22	C23	1.376660
C24	C25	1.388002
C24	C26	1.385310
C25	H43	1.082953
C25	C27	1.386948
C26	H44	1.082529
C26	C28	1.388486
C27	H45	1.081963
C27	C29	1.389370
C28	H46	1.082036
C28	C29	1.387739
C29	H47	1.081747

Solvation input


CPCM Dielectric	-0.03648236Eh
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	-2149.92531372	Eh
Nuclear Repulsion	2870.66442229	Eh
Electronic Energy	-5020.58973601	Eh
One Electron Energy	-8654.51071254	Eh
Two Electron Energy	3633.92097653	Eh
Potential Energy	-4293.37126856	Eh
Kinetic Energy	2143.44595484	Eh
Virial Ratio	2.00302287
Dispersion correction	-0.023222626	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.41156	-10.83227	-0.42071
y	-17.20180	16.85206	-0.34974
z	-7.23289	6.19248	-1.04042
μ [Debye]			2.98787

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92531372	Eh
Final Single Point Energy	-2149.94853635
CPCM Dielectric	-0.03648236	Eh
Nuclear Repulsion	2870.66442229	Eh
Dispersion correction	-0.023222626	Eh

Report data

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