Cyhalothrin_gamma_CONF59_gas

Title:	Cyhalothrin_gamma_CONF59_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456268
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_gamma_CONF59_gas
Cl	-4.149252	3.162275	-1.919767
F	-2.201628	5.375234	-2.480107
F	-0.895002	4.964777	-0.817637
F	-2.946616	5.522322	-0.471228
O	0.947882	-0.968076	-1.594276
O	0.911722	1.014842	-0.569623
O	2.664623	-3.568736	2.504757
N	3.153258	-2.685148	-3.360191
C	-1.980143	0.060126	0.232012
C	-2.156147	0.959692	-0.958549
C	-1.137443	-0.170664	-1.003438
C	-1.371166	0.588424	1.506685
C	-3.060845	-0.966685	0.475419
C	-1.766952	2.374054	-0.928721
C	0.319276	0.067756	-1.009756
C	-2.547894	3.376137	-1.314864
C	2.366074	-0.910313	-1.611581
C	-2.140849	4.818852	-1.269710
C	2.978610	-1.201503	-0.261216
C	2.787448	-1.911090	-2.594651
C	2.492672	-2.253321	0.502795
C	4.043746	-0.437236	0.188184
C	3.081180	-2.530610	1.728579
C	4.637195	-0.739246	1.404121
C	4.157711	-1.779501	2.181451
C	1.323138	-3.789121	2.649471
C	0.853580	-5.082120	2.478261
C	0.457621	-2.764479	3.011854
C	-0.492300	-5.351642	2.678574
C	-0.885078	-3.047572	3.207107
C	-1.367141	-4.338334	3.039820
H	-3.035469	0.754047	-1.557691
H	-1.433866	-1.017899	-1.610365
H	-2.151629	1.039210	2.120947
H	-0.933274	-0.232959	2.075423
H	-0.594669	1.332724	1.358691
H	-3.857728	-0.544265	1.089459
H	-3.510856	-1.319604	-0.453018
H	-2.653795	-1.834101	0.998248
H	-0.780188	2.626304	-0.566536
H	2.706958	0.069518	-1.963018
H	1.667831	-2.859154	0.147098
H	4.407242	0.392794	-0.403537
H	5.469307	-0.146807	1.759302
H	4.608043	-2.014882	3.136513
H	1.542277	-5.867795	2.197152
H	0.832796	-1.758660	3.154886
H	-0.857112	-6.361514	2.546542
H	-1.557092	-2.253462	3.506323
H	-2.415015	-4.553117	3.199453

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	1.725106
F2	C18	1.333535
F3	C18	1.333341
F4	C18	1.334805
O5	C17	1.419473
O5	C15	1.345272
O6	C15	1.200700
O7	C26	1.367148
O7	C23	1.361498
N8	C20	1.148492
C9	C12	1.508225
C9	C10	1.502542
C9	C11	1.513190
C9	C13	1.510465
C10	C14	1.467236
C10	H32	1.083729
C10	C11	1.522326
C11	H33	1.083529
C11	C15	1.476115
C12	H36	1.085740
C12	H34	1.090710
C12	H35	1.090817
C13	H39	1.091536
C13	H37	1.091103
C13	H38	1.090439
C14	H40	1.080977
C14	C16	1.327836
C16	C18	1.499717
C17	H41	1.095344
C17	C19	1.511118
C17	C20	1.464765
C19	C22	1.385850
C19	C21	1.387865
C21	H42	1.083474
C21	C23	1.387724
C22	H43	1.082226
C22	C24	1.386324
C23	C25	1.388588
C24	C25	1.384297
C24	H44	1.081456
C25	H45	1.081826
C26	C27	1.386234
C26	C28	1.389364
C27	C29	1.387141
C27	H46	1.081948
C28	H47	1.082999
C28	C30	1.386040
C29	C31	1.386592
C29	H48	1.081833
C30	C31	1.387961
C30	H49	1.082471
C31	H50	1.081506

Total SCF energy

	Value	Units
Total Energy	-1928.16313119	Eh
Nuclear Repulsion	3191.25182888	Eh
Electronic Energy	-5119.41496007	Eh
One Electron Energy	-8988.95015180	Eh
Two Electron Energy	3869.53519173	Eh
Potential Energy	-3849.84118330	Eh
Kinetic Energy	1921.67805211	Eh
Virial Ratio	2.00337470
Dispersion correction	-0.027438547	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.49689	-10.09312	-0.59623
y	-41.86112	41.18363	-0.67749
z	25.14958	-23.72520	1.42438
μ [Debye]			4.28605

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16313119	Eh
Final Single Point Energy	-1928.19056974
Nuclear Repulsion	3191.25182888	Eh
Dispersion correction	-0.027438547	Eh

Report data

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