Cyhalothrin_CONF31_gas

Title:	Cyhalothrin_CONF31_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455776
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_CONF31_gas
Cl	2.932770	-4.323430	0.806118
F	4.709198	-4.611635	-1.582759
F	5.752680	-3.594142	-0.007929
F	5.185613	-2.522649	-1.789626
O	-1.414080	-0.054839	-1.488347
O	-1.425619	-1.659476	0.071556
O	-3.486291	3.793248	1.292405
N	-3.497104	0.876769	-3.887408
C	1.326002	-0.232229	0.731322
C	1.547925	-1.595371	0.130968
C	0.634701	-0.607670	-0.560860
C	0.547535	-0.160303	2.022389
C	2.390447	0.832750	0.622386
C	2.819484	-1.972299	-0.497182
C	-0.820984	-0.865955	-0.592373
C	3.482412	-3.102711	-0.277699
C	-2.827282	-0.146064	-1.577835
C	4.790860	-3.457112	-0.922559
C	-3.536439	0.583491	-0.459766
C	-3.182107	0.435395	-2.875083
C	-3.115106	1.850940	-0.079148
C	-4.638455	-0.003018	0.142192
C	-3.814646	2.529145	0.909977
C	-5.335442	0.690706	1.119592
C	-4.926398	1.952968	1.511136
C	-2.167668	4.133344	1.413374
C	-1.727263	5.281794	0.774706
C	-1.302560	3.384480	2.200994
C	-0.408821	5.684811	0.929053
C	0.013551	3.795476	2.343282
C	0.466667	4.943292	1.707740
H	1.030874	-2.396914	0.645720
H	1.018770	-0.112138	-1.445812
H	1.236534	-0.206279	2.867005
H	0.003353	0.783526	2.086186
H	-0.169381	-0.969556	2.136460
H	3.135814	0.714340	1.410297
H	2.914103	0.821865	-0.332675
H	1.938969	1.820400	0.731833
H	3.260566	-1.272625	-1.196528
H	-3.145366	-1.194037	-1.583127
H	-2.260957	2.315180	-0.557626
H	-4.953524	-0.996819	-0.148190
H	-6.196839	0.237975	1.591464
H	-5.461372	2.500081	2.276016
H	-2.417044	5.854576	0.169078
H	-1.660445	2.498365	2.710595
H	-0.066053	6.582781	0.432555
H	0.685546	3.219886	2.966952
H	1.493114	5.262415	1.827068

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	1.722475
F2	C18	1.332462
F3	C18	1.334325
F4	C18	1.334487
O5	C17	1.418968
O5	C15	1.346269
O6	C15	1.198358
O7	C26	1.367138
O7	C23	1.360891
N8	C20	1.148406
C9	C10	1.505932
C9	C11	1.512808
C9	C13	1.509666
C9	C12	1.509317
C10	H32	1.083874
C10	C14	1.467484
C10	C11	1.512666
C11	H33	1.084528
C11	C15	1.478757
C12	H34	1.090967
C12	H35	1.091337
C12	H36	1.087139
C13	H38	1.089255
C13	H37	1.091053
C13	H39	1.091450
C14	C16	1.328713
C14	H40	1.083135
C16	C18	1.501160
C17	C20	1.465213
C17	H41	1.095195
C17	C19	1.511699
C19	C22	1.385924
C19	C21	1.388819
C21	H42	1.083527
C21	C23	1.388412
C22	H43	1.082234
C22	C24	1.386490
C23	C25	1.389016
C24	H44	1.081496
C24	C25	1.383448
C25	H45	1.081929
C26	C28	1.389084
C26	C27	1.385926
C27	C29	1.387276
C27	H46	1.081971
C28	H47	1.083040
C28	C30	1.386114
C29	H48	1.081827
C29	C31	1.386608
C30	C31	1.388060
C30	H49	1.082518
C31	H50	1.081514

Total SCF energy

	Value	Units
Total Energy	-1928.16452270	Eh
Nuclear Repulsion	3150.80995527	Eh
Electronic Energy	-5078.97447797	Eh
One Electron Energy	-8907.94253078	Eh
Two Electron Energy	3828.96805281	Eh
Potential Energy	-3849.82598907	Eh
Kinetic Energy	1921.66146637	Eh
Virial Ratio	2.00338408
Dispersion correction	-0.027105605	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.68055	27.75932	0.07877
y	39.61116	-38.69683	0.91433
z	16.69171	-15.28182	1.40989
μ [Debye]			4.27596

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.1645227	Eh
Final Single Point Energy	-1928.1916283
Nuclear Repulsion	3150.80995527	Eh
Dispersion correction	-0.027105605	Eh

Report data

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