Cyhalothrin_CONF3_gas

Title:	Cyhalothrin_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455774
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_CONF3_gas
Cl	3.262173	-0.905802	-2.162490
F	4.998996	0.660041	-0.278496
F	5.527594	-1.419925	-0.211152
F	4.550815	-0.507267	1.477232
O	-2.417169	-1.387308	1.285669
O	-1.980948	-1.281930	-0.907111
O	-2.143145	3.584532	0.556797
N	-5.043625	-2.843787	-0.292937
C	0.438006	-3.083717	-0.054814
C	0.913068	-1.674419	-0.284200
C	-0.258603	-1.924666	0.631620
C	-0.206047	-3.808834	-1.210095
C	1.245832	-3.992827	0.840194
C	2.195414	-1.232157	0.278333
C	-1.607617	-1.495674	0.209424
C	3.263058	-0.907780	-0.439566
C	-3.759784	-1.003899	1.051693
C	4.591885	-0.539096	0.144633
C	-3.908952	0.390190	0.475344
C	-4.459834	-2.025877	0.263039
C	-2.966834	1.350829	0.807771
C	-4.993172	0.727043	-0.322990
C	-3.078011	2.632428	0.287534
C	-5.122286	2.026394	-0.788855
C	-4.162339	2.982595	-0.502128
C	-0.818812	3.258955	0.448690
C	0.058318	3.880646	1.325143
C	-0.344645	2.377838	-0.517405
C	1.417062	3.618493	1.233638
C	1.015596	2.120336	-0.590334
C	1.902590	2.732769	0.283164
H	0.657948	-1.265005	-1.255393
H	-0.073947	-1.843168	1.697306
H	0.562551	-4.340139	-1.773291
H	-0.924180	-4.548542	-0.852357
H	-0.723263	-3.146332	-1.898631
H	0.628279	-4.820892	1.190466
H	2.090184	-4.414314	0.292824
H	1.642873	-3.487431	1.719940
H	2.291781	-1.197209	1.356429
H	-4.211158	-1.022575	2.048434
H	-2.125147	1.109943	1.444892
H	-5.729522	-0.016159	-0.599124
H	-5.967392	2.288370	-1.411030
H	-4.240752	3.988565	-0.892105
H	-0.326566	4.566731	2.068226
H	-1.022943	1.894735	-1.209109
H	2.098254	4.107202	1.917761
H	1.384722	1.441566	-1.348318
H	2.961365	2.524187	0.217114

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	1.722925
F2	C18	1.335181
F3	C18	1.333414
F4	C18	1.333612
O5	C17	1.415755
O5	C15	1.351081
O6	C15	1.196542
O7	C23	1.361242
O7	C26	1.368044
N8	C20	1.148433
C9	C12	1.508401
C9	C10	1.504800
C9	C13	1.510001
C9	C11	1.516527
C10	C14	1.468486
C10	H32	1.084399
C10	C11	1.508033
C11	C15	1.477201
C11	H33	1.084632
C12	H34	1.090971
C12	H36	1.086510
C12	H35	1.091265
C13	H38	1.090961
C13	H39	1.089504
C13	H37	1.090758
C14	C16	1.326824
C14	H40	1.082958
C16	C18	1.497664
C17	C20	1.468497
C17	C19	1.515887
C17	H41	1.094340
C19	C22	1.387927
C19	C21	1.385973
C21	C23	1.387625
C21	H42	1.082768
C22	C24	1.386367
C22	H43	1.082040
C23	C25	1.386344
C24	C25	1.384930
C24	H44	1.081636
C25	H45	1.081761
C26	C28	1.390878
C26	C27	1.387093
C27	C29	1.386825
C27	H46	1.082137
C28	H47	1.082558
C28	C30	1.386319
C29	C31	1.386955
C29	H48	1.082074
C30	H49	1.082369
C30	C31	1.387383
C31	H50	1.081145

Total SCF energy

	Value	Units
Total Energy	-1928.16165486	Eh
Nuclear Repulsion	3305.24844536	Eh
Electronic Energy	-5233.41010022	Eh
One Electron Energy	-9217.19296501	Eh
Two Electron Energy	3983.78286479	Eh
Potential Energy	-3849.84550569	Eh
Kinetic Energy	1921.68385083	Eh
Virial Ratio	2.00337090
Dispersion correction	-0.029995969	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.56483	28.66484	0.10000
y	-4.90068	4.98675	0.08607
z	4.58967	-3.51310	1.07656
μ [Debye]			2.75688

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16165486	Eh
Final Single Point Energy	-1928.19165083
Nuclear Repulsion	3305.24844536	Eh
Dispersion correction	-0.029995969	Eh

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