Cyhalothrin_CONF121_water

Title:	Cyhalothrin_CONF121_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456012
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_CONF121_water
Cl	2.597144	-5.091381	-0.474353
F	5.407511	-2.502467	-1.150667
F	4.843848	-4.232648	-2.302108
F	5.528038	-4.467671	-0.282134
O	-0.976133	0.241520	-1.154745
O	-1.468615	-1.828773	-0.463576
O	-3.438909	3.488748	2.148761
N	-2.267753	2.308234	-3.372598
C	1.093648	-1.301490	1.303522
C	1.427980	-2.238525	0.174536
C	0.727317	-0.926218	-0.116515
C	0.039962	-1.753735	2.283443
C	2.175116	-0.467082	1.945177
C	2.803563	-2.405045	-0.297461
C	-0.671311	-0.932286	-0.576533
C	3.388278	-3.559640	-0.596081
C	-2.331616	0.433300	-1.554143
C	4.796383	-3.683937	-1.082590
C	-3.193368	0.843782	-0.385128
C	-2.283538	1.483069	-2.571829
C	-2.891730	2.016835	0.303489
C	-4.240357	0.030938	0.015026
C	-3.654710	2.366475	1.406621
C	-4.998831	0.399212	1.120306
C	-4.710744	1.556399	1.818976
C	-2.449611	4.372472	1.768136
C	-2.783927	5.455107	0.970269
C	-1.154608	4.188846	2.227049
C	-1.801296	6.377130	0.636256
C	-0.180340	5.116409	1.884575
C	-0.499829	6.209956	1.090353
H	0.798498	-3.119326	0.121692
H	1.338263	-0.141778	-0.548341
H	-0.491072	-0.897024	2.701666
H	-0.692557	-2.430588	1.850764
H	0.520060	-2.280343	3.109610
H	2.722645	-1.054690	2.683695
H	2.893428	-0.069395	1.229943
H	1.727092	0.382444	2.462573
H	3.396018	-1.505705	-0.415494
H	-2.737964	-0.464645	-2.028841
H	-2.070577	2.642928	-0.024959
H	-4.465060	-0.878575	-0.526132
H	-5.819783	-0.226448	1.443444
H	-5.300797	1.840660	2.680990
H	-3.801210	5.581125	0.622018
H	-0.911720	3.335931	2.848111
H	-2.056874	7.228333	0.019155
H	0.831744	4.982449	2.242628
H	0.262348	6.931887	0.829339

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	1.728277
F2	C18	1.331910
F3	C18	1.338118
F4	C18	1.338016
O5	C15	1.343527
O5	C17	1.426055
O6	C15	1.205049
O7	C26	1.380056
O7	C23	1.362659
N8	C20	1.149947
C9	C11	1.513781
C9	C13	1.509149
C9	C10	1.504800
C9	C12	1.508319
C10	C14	1.463810
C10	H32	1.083905
C10	C11	1.515846
C11	C15	1.472350
C11	H33	1.084009
C12	H36	1.091037
C12	H34	1.091266
C12	H35	1.087164
C13	H39	1.090926
C13	H37	1.091091
C13	H38	1.088892
C14	C16	1.328215
C14	H40	1.083396
C16	C18	1.494958
C17	C19	1.509208
C17	C20	1.462878
C17	H41	1.093966
C19	C22	1.384567
C19	C21	1.393281
C21	H42	1.083588
C21	C23	1.386105
C22	C24	1.390163
C22	H43	1.081923
C23	C25	1.393366
C24	C25	1.382106
C24	H44	1.081587
C25	H45	1.082606
C26	C27	1.385806
C26	C28	1.386129
C27	H46	1.082601
C27	C29	1.388256
C28	H47	1.082671
C28	C30	1.388114
C29	H48	1.081980
C29	C31	1.388513
C30	H49	1.081879
C30	C31	1.388779
C31	H50	1.081770

Solvation input


CPCM Dielectric	-0.03884317Eh
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	-1928.17635393	Eh
Nuclear Repulsion	3098.54130944	Eh
Electronic Energy	-5026.71766337	Eh
One Electron Energy	-8803.79170296	Eh
Two Electron Energy	3777.07403959	Eh
Potential Energy	-3849.77331378	Eh
Kinetic Energy	1921.59695985	Eh
Virial Ratio	2.00342392
Dispersion correction	-0.024891800	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.05440	30.96619	-0.08821
y	36.71921	-35.85382	0.86539
z	22.96205	-21.10877	1.85327
μ [Debye]			5.20374

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.17635393	Eh
Final Single Point Energy	-1928.20124573
CPCM Dielectric	-0.03884317	Eh
Nuclear Repulsion	3098.54130944	Eh
Dispersion correction	-0.024891800	Eh

Report data

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