Cyhalothrin_CONF212_water

Title:	Cyhalothrin_CONF212_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456030
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_CONF212_water
Cl	1.238001	-0.289637	-1.014017
F	3.733347	0.679506	0.506988
F	4.111084	0.108809	-1.527308
F	4.863862	-1.104701	0.084313
O	-1.864535	-1.317809	0.460769
O	-1.776440	-3.235571	-0.673964
O	-1.788055	3.721579	0.843532
N	-2.521201	-0.807234	-2.853770
C	0.637366	-3.979150	1.192738
C	1.164663	-3.161059	0.068953
C	-0.024290	-2.651744	0.866442
C	-0.044501	-5.289054	0.884402
C	1.395576	-3.992017	2.498493
C	2.432942	-2.404406	0.127622
C	-1.293410	-2.492206	0.144422
C	2.558629	-1.166204	-0.329439
C	-3.001667	-0.912278	-0.281111
C	3.825715	-0.372667	-0.313934
C	-3.368832	0.485798	0.152297
C	-2.705503	-0.888069	-1.720674
C	-2.364293	1.435991	0.305073
C	-4.700337	0.818392	0.341108
C	-2.709439	2.733872	0.648039
C	-5.028257	2.122669	0.689776
C	-4.043230	3.082157	0.842067
C	-0.515981	3.574410	0.330863
C	0.549983	3.583052	1.215951
C	-0.310105	3.472767	-1.038760
C	1.844419	3.493371	0.719192
C	0.986662	3.373727	-1.520427
C	2.066415	3.382887	-0.646145
H	0.919390	-3.521887	-0.927355
H	0.192286	-1.851286	1.564297
H	0.682440	-6.098961	0.959129
H	-0.838485	-5.493148	1.604888
H	-0.472917	-5.327258	-0.113909
H	1.853750	-3.029249	2.727857
H	0.726807	-4.244615	3.322588
H	2.187072	-4.742436	2.471571
H	3.304433	-2.898380	0.540883
H	-3.842623	-1.594226	-0.123914
H	-1.326989	1.162625	0.157244
H	-5.474176	0.071758	0.216780
H	-6.064217	2.395053	0.840393
H	-4.300807	4.098440	1.111783
H	0.370659	3.664339	2.280899
H	-1.150507	3.470734	-1.722217
H	2.679039	3.505248	1.408274
H	1.151503	3.290844	-2.586648
H	3.075204	3.307060	-1.029348

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	1.726579
F2	C18	1.337727
F3	C18	1.336238
F4	C18	1.331249
O5	C15	1.343677
O5	C17	1.417008
O6	C15	1.206509
O7	C23	1.364819
O7	C26	1.379370
N8	C20	1.150829
C9	C13	1.509981
C9	C10	1.486677
C9	C11	1.518639
C9	C12	1.508596
C10	C14	1.478005
C10	H32	1.087651
C10	C11	1.519539
C11	H33	1.083808
C11	C15	1.468820
C12	H35	1.091405
C12	H36	1.087026
C12	H34	1.090861
C13	H37	1.090621
C13	H39	1.091018
C13	H38	1.090958
C14	C16	1.325838
C14	H40	1.083647
C16	C18	1.495142
C17	C19	1.509062
C17	C20	1.469912
C17	H41	1.094062
C19	C22	1.385343
C19	C21	1.391153
C21	C23	1.386090
C21	H42	1.082858
C22	C24	1.389331
C22	H43	1.082472
C23	C25	1.392102
C24	H44	1.081708
C24	C25	1.383506
C25	H45	1.082554
C26	C28	1.388734
C26	C27	1.385545
C27	C29	1.389380
C27	H46	1.082995
C28	H47	1.083233
C28	C30	1.386873
C29	C31	1.387672
C29	H48	1.082389
C30	C31	1.389359
C30	H49	1.082067
C31	H50	1.081781

Solvation input


CPCM Dielectric	-0.03953431Eh
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	-1928.17094940	Eh
Nuclear Repulsion	3355.08323780	Eh
Electronic Energy	-5283.25418720	Eh
One Electron Energy	-9318.18392612	Eh
Two Electron Energy	4034.92973892	Eh
Potential Energy	-3849.77867728	Eh
Kinetic Energy	1921.60772788	Eh
Virial Ratio	2.00341548
Dispersion correction	-0.029504076	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.61604	19.75193	0.13589
y	-12.19896	11.15986	-1.03910
z	14.40371	-11.79905	2.60466
μ [Debye]			7.13627

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.1709494	Eh
Final Single Point Energy	-1928.20045348
CPCM Dielectric	-0.03953431	Eh
Nuclear Repulsion	3355.0832378	Eh
Dispersion correction	-0.029504076	Eh

Report data

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