Cyfluthrin_CONF129_water

Title:	Cyfluthrin_CONF129_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455206
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_CONF129_water
Cl	-2.329366	6.291438	-0.522030
Cl	-4.681754	5.707918	-2.083786
F	2.658106	-3.072930	3.014862
O	0.173014	0.626258	-1.344938
O	0.633162	2.240978	0.133674
O	0.955442	-3.955814	1.067858
N	1.960690	-0.989479	-3.613113
C	-2.429720	1.947231	0.750639
C	-2.193988	3.171115	-0.082643
C	-1.631013	1.835126	-0.535496
C	-3.778634	1.269952	0.740739
C	-1.747272	1.872209	2.094565
C	-3.258769	3.783459	-0.885247
C	-0.175161	1.629657	-0.519273
C	-3.398323	5.082032	-1.119416
C	1.547667	0.247389	-1.349029
C	1.874217	-0.657533	-0.189108
C	1.757432	-0.439027	-2.624219
C	1.293940	-1.920477	-0.110681
C	2.728206	-0.220785	0.811653
C	1.563991	-2.737919	0.968873
C	3.002471	-1.035989	1.900672
C	2.411957	-2.277462	1.971170
C	1.720938	-5.096307	1.005452
C	1.097843	-6.268585	1.414534
C	3.027581	-5.112478	0.538271
C	1.796930	-7.464270	1.366051
C	3.715920	-6.319269	0.503281
C	3.111327	-7.496750	0.916725
H	-1.457511	3.855217	0.323385
H	-2.149025	1.344022	-1.350853
H	-3.681227	0.244223	1.099279
H	-4.469938	1.789565	1.406328
H	-4.230821	1.226122	-0.248985
H	-2.430953	2.234336	2.863906
H	-1.490150	0.840790	2.341603
H	-0.843185	2.472549	2.157118
H	-3.995084	3.128092	-1.334666
H	2.201353	1.124776	-1.342837
H	0.629073	-2.282859	-0.886647
H	3.186810	0.756903	0.750406
H	3.662611	-0.706204	2.691732
H	0.074644	-6.241625	1.767258
H	3.517493	-4.210336	0.194771
H	1.309217	-8.375378	1.686925
H	4.736859	-6.330173	0.144810
H	3.656467	-8.430532	0.887084

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	1.721105
Cl2	C15	1.723061
F3	C23	1.335160
O4	C14	1.345272
O4	C16	1.425914
O5	C14	1.205587
O6	C21	1.365063
O6	C24	1.374992
N7	C18	1.149879
C8	C12	1.509139
C8	C9	1.499273
C8	C11	1.509428
C8	C10	1.518105
C9	H30	1.084091
C9	C13	1.467275
C9	C10	1.518843
C10	C14	1.470369
C10	H31	1.083664
C11	H34	1.089012
C11	H32	1.090944
C11	H33	1.091287
C12	H35	1.091073
C12	H37	1.087058
C12	H36	1.091313
C13	C15	1.326877
C13	H38	1.083348
C16	C17	1.506962
C16	C18	1.463311
C16	H39	1.094144
C17	C19	1.392085
C17	C20	1.386207
C19	C21	1.380788
C19	H40	1.084201
C20	C22	1.387711
C20	H41	1.081639
C21	C23	1.391282
C22	H42	1.081813
C22	C23	1.376565
C24	C25	1.389184
C24	C26	1.387745
C25	C27	1.385906
C25	H43	1.082625
C26	H44	1.082528
C26	C28	1.389741
C27	C29	1.389456
C27	H45	1.082101
C28	C29	1.386698
C28	H46	1.082098
C29	H47	1.081668

Solvation input


CPCM Dielectric	-0.03712322Eh
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	-2149.92575540	Eh
Nuclear Repulsion	2846.14282915	Eh
Electronic Energy	-4996.06858456	Eh
One Electron Energy	-8605.47399353	Eh
Two Electron Energy	3609.40540898	Eh
Potential Energy	-4293.37080782	Eh
Kinetic Energy	2143.44505242	Eh
Virial Ratio	2.00302350
Dispersion correction	-0.023447925	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.30913	-5.66108	-0.35196
y	-29.85502	29.52615	-0.32887
z	12.52456	-11.28124	1.24332
μ [Debye]			3.38916

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.9257554	Eh
Final Single Point Energy	-2149.94920333
CPCM Dielectric	-0.03712322	Eh
Nuclear Repulsion	2846.14282915	Eh
Dispersion correction	-0.023447925	Eh

Report data

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