Cypermethrin_theta_CONF9_gas

Title:	Cypermethrin_theta_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457635
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_theta_CONF9_gas
Cl	2.243899	0.053086	-1.006316
Cl	4.281080	-0.284567	1.004643
O	-1.732826	-1.741237	-0.321759
O	-2.472910	-2.179178	1.742559
O	-0.615032	3.073490	0.920411
N	-3.036743	-0.755792	-3.190141
C	0.443931	-3.869038	0.465034
C	0.930409	-2.466295	0.261125
C	-0.230239	-2.730190	1.201727
C	-0.243960	-4.546495	-0.695328
C	1.233980	-4.827347	1.323133
C	2.192129	-1.942511	0.798259
C	-1.590987	-2.213810	0.934310
C	2.817924	-0.873189	0.319865
C	-2.915146	-1.012099	-0.592091
C	-2.906724	0.354600	0.057499
C	-2.969784	-0.880817	-2.050470
C	-1.723771	1.079205	0.134659
C	-4.089249	0.872663	0.560273
C	-1.737568	2.334575	0.728547
C	-4.090857	2.131348	1.140922
C	-2.921881	2.865782	1.225608
C	0.389253	3.124308	-0.003428
C	1.676158	3.282485	0.492192
C	0.159597	3.096528	-1.372744
C	2.736346	3.424782	-0.386924
C	1.234045	3.227220	-2.241009
C	2.522390	3.396190	-1.757011
H	0.643561	-2.037554	-0.690618
H	-0.012814	-2.698395	2.263508
H	-0.973819	-5.276127	-0.340126
H	0.490584	-5.081831	-1.298735
H	-0.758425	-3.849333	-1.352907
H	2.049485	-5.271861	0.750673
H	0.592748	-5.637099	1.673836
H	1.664618	-4.355695	2.205894
H	2.643577	-2.432337	1.651859
H	-3.801527	-1.566269	-0.264979
H	-0.796344	0.670248	-0.248626
H	-5.003086	0.294687	0.511090
H	-5.009545	2.541657	1.537615
H	-2.912147	3.844995	1.685353
H	1.836017	3.298991	1.562152
H	-0.842332	2.983759	-1.766322
H	3.737489	3.546068	0.004406
H	1.053597	3.205730	-3.307634
H	3.352811	3.499429	-2.441900

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	C14	1.716463
Cl2	C14	1.719367
O3	C13	1.349501
O3	C15	1.415133
O4	C13	1.196768
O5	C20	1.357532
O5	C23	1.365522
N6	C17	1.148462
C7	C8	1.498642
C7	C11	1.509592
C7	C9	1.514661
C7	C10	1.509497
C8	H29	1.082550
C8	C12	1.467924
C8	C9	1.517062
C9	H30	1.084280
C9	C13	1.479796
C10	H31	1.091433
C10	H33	1.087713
C10	H32	1.090981
C11	H34	1.091032
C11	H36	1.089574
C11	H35	1.090811
C12	H37	1.082759
C12	C14	1.328130
C15	C17	1.465295
C15	H38	1.095344
C15	C16	1.513243
C16	C18	1.389383
C16	C19	1.385473
C18	C20	1.388829
C18	H39	1.083639
C19	H40	1.082392
C19	C21	1.386162
C20	C22	1.389909
C21	C22	1.383138
C21	H41	1.081530
C22	H42	1.081813
C23	C24	1.388086
C23	C25	1.388719
C24	H43	1.081962
C24	C26	1.384591
C25	C27	1.387589
C25	H44	1.082350
C26	H45	1.081729
C26	C28	1.386987
C27	C28	1.386592
C27	H46	1.081995
C28	H47	1.081356

Total SCF energy

	Value	Units
Total Energy	-2050.65626755	Eh
Nuclear Repulsion	2947.35788565	Eh
Electronic Energy	-4998.01415320	Eh
One Electron Energy	-8670.21686990	Eh
Two Electron Energy	3672.20271670	Eh
Potential Energy	-4095.20183559	Eh
Kinetic Energy	2044.54556804	Eh
Virial Ratio	2.00298878
Dispersion correction	-0.028544988	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.78312	11.19634	0.41321
y	-13.11231	12.49732	-0.61498
z	1.97076	-1.16457	0.80619
μ [Debye]			2.78312

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65626755	Eh
Final Single Point Energy	-2050.68481254
Nuclear Repulsion	2947.35788565	Eh
Dispersion correction	-0.028544988	Eh

Report data

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