Cyhalothrin_CONF119_water

Title:	Cyhalothrin_CONF119_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456009
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H19ClF3NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
Cyhalothrin_CONF119_water
Cl	4.747482	-2.931939	1.047015
F	4.043044	-5.635162	-1.646431
F	4.543961	-5.880120	0.430695
F	5.918691	-4.894017	-0.888959
O	-1.302541	-1.340087	-0.174282
O	0.371261	-0.310533	0.891949
O	-2.738022	4.075734	1.735938
N	-4.534584	-1.789289	0.244200
C	1.807128	-1.060640	-1.820698
C	2.323711	-1.917380	-0.695879
C	0.831480	-1.801577	-0.931475
C	1.981099	0.432762	-1.690330
C	1.896776	-1.541005	-3.248434
C	2.959391	-3.209040	-0.956654
C	-0.002159	-1.072953	0.037499
C	3.986332	-3.720783	-0.288816
C	-2.234909	-0.600903	0.599880
C	4.619140	-5.037082	-0.604761
C	-2.336353	0.842714	0.160623
C	-3.515223	-1.278931	0.394752
C	-2.504966	1.825055	1.123543
C	-2.290102	1.173263	-1.188350
C	-2.620922	3.152552	0.734355
C	-2.391975	2.505226	-1.558701
C	-2.554368	3.502285	-0.608134
C	-3.469097	5.222144	1.529712
C	-4.733639	5.188528	0.955182
C	-2.922609	6.414490	1.979195
C	-5.447327	6.370872	0.825204
C	-3.653512	7.588084	1.853482
C	-4.913487	7.573088	1.271709
H	2.698984	-1.365400	0.158003
H	0.345197	-2.651907	-1.395294
H	1.139620	0.960142	-2.143731
H	2.079532	0.769658	-0.661065
H	2.885198	0.737072	-2.219549
H	1.201245	-0.976582	-3.870883
H	2.901158	-1.379804	-3.643044
H	1.651604	-2.595598	-3.364443
H	2.556610	-3.801575	-1.768984
H	-2.000306	-0.658525	1.667974
H	-2.541687	1.563474	2.174349
H	-2.171188	0.410360	-1.946592
H	-2.342535	2.776479	-2.604572
H	-2.622827	4.536368	-0.919661
H	-5.163970	4.254867	0.615473
H	-1.937476	6.422777	2.427925
H	-6.431987	6.347459	0.377179
H	-3.228077	8.518082	2.206902
H	-5.477521	8.490386	1.169319

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	C16	1.728024
F2	C18	1.332165
F3	C18	1.337361
F4	C18	1.337935
O5	C15	1.344323
O5	C17	1.419517
O6	C15	1.204496
O7	C26	1.375229
O7	C23	1.367167
N8	C20	1.149882
C9	C13	1.509045
C9	C12	1.509143
C9	C11	1.513801
C9	C10	1.505350
C10	C11	1.515147
C10	C14	1.463037
C10	H32	1.083802
C11	H33	1.083817
C11	C15	1.471311
C12	H35	1.087462
C12	H36	1.090904
C12	H34	1.091691
C13	H38	1.091094
C13	H37	1.090770
C13	H39	1.088914
C14	H40	1.083148
C14	C16	1.327590
C16	C18	1.494293
C17	C20	1.463217
C17	H41	1.095072
C17	C19	1.512372
C19	C22	1.389651
C19	C21	1.385871
C21	C23	1.388222
C21	H42	1.083497
C22	H43	1.082170
C22	C24	1.386241
C23	C25	1.388891
C24	C25	1.387111
C24	H44	1.081605
C25	H45	1.082157
C26	C28	1.386497
C26	C27	1.389346
C27	H46	1.082733
C27	C29	1.387149
C28	H47	1.082550
C28	C30	1.388289
C29	C31	1.389127
C29	H48	1.082049
C30	C31	1.387884
C30	H49	1.082034
C31	H50	1.081690

Solvation input


CPCM Dielectric	-0.04040303Eh
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	-1928.17560657	Eh
Nuclear Repulsion	3011.32508701	Eh
Electronic Energy	-4939.50069358	Eh
One Electron Energy	-8629.40861133	Eh
Two Electron Energy	3689.90791774	Eh
Potential Energy	-3849.78405672	Eh
Kinetic Energy	1921.60845015	Eh
Virial Ratio	2.00341753
Dispersion correction	-0.024549789	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.41103	35.29271	-0.11832
y	49.59542	-47.73043	1.86499
z	-12.32138	10.47606	-1.84532
μ [Debye]			6.67549

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.17560657	Eh
Final Single Point Energy	-1928.20015636
CPCM Dielectric	-0.04040303	Eh
Nuclear Repulsion	3011.32508701	Eh
Dispersion correction	-0.024549789	Eh

Report data

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