Cyfluthrin_CONF81_water

Title:	Cyfluthrin_CONF81_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455320
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_CONF81_water
Cl	-2.916543	5.830727	0.755246
Cl	-4.800853	5.729224	-1.425717
F	2.686345	-3.207303	2.664185
O	0.559258	0.984538	-1.470753
O	0.557528	2.140735	0.442651
O	0.891317	-3.666501	0.649730
N	2.806230	-0.156806	-3.595006
C	-2.509378	1.365035	0.261266
C	-2.310197	2.828608	-0.007789
C	-1.486595	1.810057	-0.769325
C	-3.721743	0.648373	-0.280908
C	-2.064196	0.834367	1.601437
C	-3.296207	3.621711	-0.750569
C	-0.044490	1.695788	-0.501882
C	-3.617312	4.884690	-0.500933
C	1.938469	0.691927	-1.280373
C	2.158170	-0.363555	-0.223945
C	2.407880	0.219663	-2.584054
C	1.459483	-1.564686	-0.295942
C	3.046776	-0.133477	0.814025
C	1.637448	-2.524763	0.681365
C	3.242004	-1.099702	1.791090
C	2.528930	-2.274929	1.720481
C	1.528225	-4.885366	0.598071
C	2.797572	-5.048544	0.061923
C	0.813409	-5.972098	1.082166
C	3.355674	-6.319942	0.029420
C	1.382128	-7.235372	1.035393
C	2.657265	-7.415945	0.514955
H	-1.771599	3.357478	0.770162
H	-1.771347	1.626013	-1.798970
H	-3.541092	-0.427427	-0.296522
H	-4.587904	0.829210	0.357753
H	-3.981597	0.949003	-1.294758
H	-1.276113	1.426328	2.060883
H	-2.911676	0.833413	2.288630
H	-1.711474	-0.194741	1.512689
H	-3.809774	3.145319	-1.577049
H	2.507623	1.595469	-1.038101
H	0.766214	-1.763370	-1.104858
H	3.590088	0.800373	0.870463
H	3.928428	-0.932736	2.610400
H	3.353529	-4.208165	-0.334588
H	-0.177250	-5.827472	1.493938
H	4.346718	-6.448149	-0.385451
H	0.825403	-8.081129	1.416840
H	3.100937	-8.401912	0.486483

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	1.721641
Cl2	C15	1.723146
F3	C23	1.335918
O4	C14	1.345028
O4	C16	1.422705
O5	C14	1.205216
O6	C21	1.364287
O6	C24	1.376209
N7	C18	1.149972
C8	C12	1.508593
C8	C11	1.509101
C8	C9	1.501369
C8	C10	1.518633
C9	H30	1.083974
C9	C13	1.467294
C9	C10	1.515158
C10	C14	1.471139
C10	H31	1.084032
C11	H32	1.090974
C11	H34	1.088942
C11	H33	1.091249
C12	H35	1.087466
C12	H37	1.091491
C12	H36	1.091081
C13	H38	1.083406
C13	C15	1.326854
C16	C17	1.509421
C16	C18	1.463887
C16	H39	1.094998
C17	C20	1.385618
C17	C19	1.391425
C19	C21	1.381502
C19	H40	1.083717
C20	C22	1.387934
C20	H41	1.081873
C21	C23	1.391732
C22	H42	1.081815
C22	C23	1.376451
C24	C26	1.387911
C24	C25	1.387560
C25	H43	1.082842
C25	C27	1.388880
C26	C28	1.386178
C26	H44	1.082533
C27	C29	1.387351
C27	H45	1.082000
C28	C29	1.389042
C28	H46	1.082012
C29	H47	1.081567

Solvation input


CPCM Dielectric	-0.03833930Eh
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	-2149.92574216	Eh
Nuclear Repulsion	2868.29758267	Eh
Electronic Energy	-5018.22332483	Eh
One Electron Energy	-8649.85006558	Eh
Two Electron Energy	3631.62674075	Eh
Potential Energy	-4293.37125166	Eh
Kinetic Energy	2143.44550950	Eh
Virial Ratio	2.00302328
Dispersion correction	-0.023925892	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.33362	-5.72582	-0.39220
y	-32.96339	32.29312	-0.67027
z	3.68702	-2.99555	0.69147
μ [Debye]			2.64299

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92574216	Eh
Final Single Point Energy	-2149.94966805
CPCM Dielectric	-0.0383393	Eh
Nuclear Repulsion	2868.29758267	Eh
Dispersion correction	-0.023925892	Eh

Report data

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