Cyhalothrin_gamma_CONF213_gas

Title:	Cyhalothrin_gamma_CONF213_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456156
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_CONF213_gas
Cl	-3.157466	4.596271	-2.563307
F	-5.136431	2.326556	-2.458777
F	-3.706740	0.767494	-2.860049
F	-4.052731	2.319547	-4.312477
O	0.790521	1.285683	1.633355
O	-0.368325	0.364157	-0.039841
O	2.781335	-4.262661	0.586464
N	1.611433	0.372496	4.706158
C	0.714349	2.962985	-1.491276
C	-0.734534	3.211536	-1.174666
C	0.197904	2.701946	-0.090221
C	1.114491	1.822466	-2.395031
C	1.593130	4.180655	-1.646739
C	-1.806632	2.401396	-1.764449
C	0.140776	1.331478	0.454235
C	-2.869146	2.904736	-2.381692
C	0.963415	-0.001736	2.202138
C	-3.947602	2.070232	-3.005570
C	2.042587	-0.798222	1.502270
C	1.327051	0.228404	3.602566
C	1.880681	-2.167708	1.368058
C	3.187718	-0.170993	1.031013
C	2.882831	-2.921922	0.769183
C	4.165419	-0.930912	0.408388
C	4.024711	-2.302245	0.279810
C	2.081104	-5.019969	1.486660
C	1.140367	-5.908566	0.991323
C	2.338435	-4.944965	2.849831
C	0.453415	-6.733500	1.869982
C	1.637065	-5.766898	3.717207
C	0.693863	-6.663062	3.233635
H	-0.992872	4.255692	-1.042187
H	0.478972	3.443738	0.648192
H	2.145377	1.526428	-2.194267
H	0.497093	0.934874	-2.293133
H	1.059289	2.146289	-3.435105
H	1.567151	4.540825	-2.676085
H	1.277241	5.000485	-1.001015
H	2.629703	3.943430	-1.401801
H	-1.730153	1.324927	-1.705980
H	0.023164	-0.563327	2.185371
H	0.975332	-2.645277	1.722668
H	3.322852	0.895900	1.147675
H	5.059444	-0.452142	0.031994
H	4.792039	-2.898548	-0.195760
H	0.956353	-5.954246	-0.073921
H	3.081459	-4.255866	3.230972
H	-0.278542	-7.429850	1.483043
H	1.836934	-5.709356	4.778896
H	0.153041	-7.304374	3.916180

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	1.725515
F2	C18	1.333416
F3	C18	1.332785
F4	C18	1.334622
O5	C17	1.418046
O5	C15	1.347067
O6	C15	1.199585
O7	C23	1.356934
O7	C26	1.369011
N8	C20	1.148717
C9	C11	1.515854
C9	C10	1.503756
C9	C13	1.509684
C9	C12	1.509195
C10	H32	1.083767
C10	C11	1.518270
C10	C14	1.467503
C11	C15	1.475764
C11	H33	1.083747
C12	H36	1.090717
C12	H34	1.091179
C12	H35	1.085994
C13	H38	1.090352
C13	H39	1.091217
C13	H37	1.090849
C14	H40	1.080765
C14	C16	1.327884
C16	C18	1.499563
C17	H41	1.095325
C17	C19	1.512884
C17	C20	1.465058
C19	C22	1.388101
C19	C21	1.385539
C21	C23	1.389890
C21	H42	1.083272
C22	H43	1.081726
C22	C24	1.386015
C23	C25	1.388299
C24	C25	1.384516
C24	H44	1.081746
C25	H45	1.081913
C26	C28	1.389273
C26	C27	1.385622
C27	H46	1.081985
C27	C29	1.387249
C28	H47	1.082687
C28	C30	1.385581
C29	C31	1.386480
C29	H48	1.081844
C30	H49	1.081870
C30	C31	1.388014
C31	H50	1.081498

Total SCF energy

	Value	Units
Total Energy	-1928.16337930	Eh
Nuclear Repulsion	3089.91926747	Eh
Electronic Energy	-5018.08264677	Eh
One Electron Energy	-8786.61968780	Eh
Two Electron Energy	3768.53704103	Eh
Potential Energy	-3849.83894888	Eh
Kinetic Energy	1921.67556958	Eh
Virial Ratio	2.00337612
Dispersion correction	-0.025041540	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.73726	-39.55213	1.18513
y	-19.04414	18.99261	-0.05153
z	16.21015	-16.73525	-0.52510
μ [Debye]			3.29741

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.1633793	Eh
Final Single Point Energy	-1928.18842084
Nuclear Repulsion	3089.91926747	Eh
Dispersion correction	-0.025041540	Eh

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