Cyhalothrin_CONF79_gas

Title:	Cyhalothrin_CONF79_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455824
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_CONF79_gas
Cl	5.045931	-1.625572	-0.566336
F	4.157453	-5.375538	-0.105732
F	5.338178	-4.102515	1.168435
F	5.959219	-4.464248	-0.854868
O	-0.936600	-0.932933	0.730758
O	0.410525	0.451841	-0.400077
O	-4.008816	4.073614	-0.302466
N	-2.499796	-0.712922	3.636813
C	0.859867	-2.072145	-2.214106
C	1.987441	-1.960607	-1.227935
C	0.546943	-1.918778	-0.743374
C	0.653289	-0.922841	-3.170963
C	0.520753	-3.410927	-2.827150
C	2.813549	-3.105719	-0.835590
C	0.036049	-0.660730	-0.159190
C	4.104948	-3.067033	-0.526937
C	-1.545176	0.176187	1.371733
C	4.894225	-4.262695	-0.079080
C	-2.655714	0.782206	0.545685
C	-2.075779	-0.339730	2.636619
C	-2.784004	2.160886	0.502210
C	-3.556848	-0.034253	-0.125384
C	-3.838593	2.730224	-0.202635
C	-4.586651	0.546804	-0.846887
C	-4.738262	1.923407	-0.884396
C	-3.683173	4.879214	0.754955
C	-4.116826	4.598952	2.044888
C	-2.945852	6.022170	0.489130
C	-3.798280	5.473816	3.071360
C	-2.642312	6.893634	1.524545
C	-3.060903	6.621758	2.818125
H	2.487297	-0.998965	-1.222232
H	0.179128	-2.813758	-0.254487
H	-0.397079	-0.845460	-3.456818
H	0.959162	0.035719	-2.761351
H	1.230967	-1.099487	-4.079323
H	0.575178	-4.238153	-2.120303
H	-0.495570	-3.393652	-3.222820
H	1.195745	-3.635003	-3.654247
H	2.326361	-4.070558	-0.771804
H	-0.799970	0.943566	1.605962
H	-2.065557	2.790344	1.013240
H	-3.463582	-1.111209	-0.083128
H	-5.293529	-0.079468	-1.374345
H	-5.549581	2.378880	-1.436556
H	-4.701081	3.710208	2.247410
H	-2.620210	6.224825	-0.522587
H	-4.136072	5.256667	4.075983
H	-2.068464	7.786888	1.316396
H	-2.818796	7.301589	3.623568

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	1.721863
F2	C18	1.334902
F3	C18	1.333809
F4	C18	1.332923
O5	C15	1.346160
O5	C17	1.418225
O6	C15	1.198363
O7	C26	1.368639
O7	C23	1.357807
N8	C20	1.148673
C9	C12	1.509685
C9	C10	1.502131
C9	C11	1.511455
C9	C13	1.511012
C10	H32	1.083810
C10	C11	1.520389
C10	C14	1.465493
C11	C15	1.478164
C11	H33	1.084107
C12	H35	1.086360
C12	H34	1.091317
C12	H36	1.090887
C13	H39	1.090832
C13	H38	1.090764
C13	H37	1.089448
C14	H40	1.082744
C14	C16	1.328335
C16	C18	1.501047
C17	C20	1.465485
C17	C19	1.510930
C17	H41	1.095019
C19	C21	1.385318
C19	C22	1.388878
C21	H42	1.083298
C21	C23	1.390363
C22	H43	1.081813
C22	C24	1.385167
C23	C25	1.387500
C24	C25	1.385434
C24	H44	1.081714
C25	H45	1.081931
C26	C27	1.389435
C26	C28	1.385876
C27	C29	1.385822
C27	H46	1.082698
C28	C30	1.386964
C28	H47	1.081981
C29	C31	1.387668
C29	H48	1.081908
C30	H49	1.081910
C30	C31	1.386537
C31	H50	1.081446

Total SCF energy

	Value	Units
Total Energy	-1928.16506758	Eh
Nuclear Repulsion	3030.68697247	Eh
Electronic Energy	-4958.85204005	Eh
One Electron Energy	-8668.07058569	Eh
Two Electron Energy	3709.21854564	Eh
Potential Energy	-3849.83436886	Eh
Kinetic Energy	1921.66930128	Eh
Virial Ratio	2.00338027
Dispersion correction	-0.023898468	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.55393	43.71127	-0.84267
y	28.65868	-28.22005	0.43863
z	-11.24471	9.80639	-1.43832
μ [Debye]			4.38138

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16506758	Eh
Final Single Point Energy	-1928.18896605
Nuclear Repulsion	3030.68697247	Eh
Dispersion correction	-0.023898468	Eh

Report data

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