Cypermethrin_theta_CONF7_gas

Title:	Cypermethrin_theta_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421558
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_theta_CONF7_gas
Cl	2.638024	-4.849491	1.355992
Cl	4.238241	-4.855957	-1.045394
O	-1.445530	-0.383755	-1.310427
O	-1.500661	-1.621520	0.556728
O	-1.548852	4.004011	1.253338
N	-3.672483	0.577851	-3.554666
C	1.549063	-0.739883	0.533301
C	1.411294	-2.199610	0.205136
C	0.583607	-1.188126	-0.549083
C	1.029837	-0.265705	1.868697
C	2.764898	0.024406	0.066726
C	2.457684	-2.933492	-0.522432
C	-0.876234	-1.125236	-0.336588
C	3.029227	-4.060746	-0.117863
C	-2.824561	-0.102605	-1.177487
C	-3.108602	1.025838	-0.206775
C	-3.280677	0.276538	-2.517927
C	-2.135747	1.980120	0.059866
C	-4.368036	1.119186	0.361302
C	-2.437557	3.037262	0.908474
C	-4.658737	2.186982	1.197888
C	-3.703736	3.146851	1.474057
C	-0.306003	4.035460	0.681827
C	0.791970	3.746507	1.476435
C	-0.144599	4.397306	-0.648670
C	2.066511	3.824670	0.932973
C	1.132432	4.460421	-1.183800
C	2.240372	4.174201	-0.397760
H	0.862205	-2.777348	0.940440
H	0.894453	-0.956095	-1.562055
H	1.827734	-0.324592	2.610657
H	0.193238	-0.854887	2.236158
H	0.708743	0.776213	1.808840
H	3.595066	-0.123894	0.759221
H	2.545589	1.092499	0.028138
H	3.106525	-0.274775	-0.923512
H	2.796128	-2.536186	-1.471532
H	-3.376865	-0.996314	-0.866773
H	-1.155921	1.900443	-0.391174
H	-5.121148	0.369757	0.153375
H	-5.640677	2.269663	1.643746
H	-3.923874	3.978405	2.130162
H	0.645248	3.478309	2.514672
H	-1.009479	4.630265	-1.256705
H	2.925166	3.608194	1.554815
H	1.261151	4.741939	-2.220355
H	3.234891	4.233346	-0.818822

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	1.716801
Cl2	C14	1.718834
O3	C15	1.413664
O3	C13	1.349909
O4	C13	1.197589
O5	C20	1.357693
O5	C23	1.368316
N6	C17	1.148534
C7	C10	1.509213
C7	C8	1.502490
C7	C11	1.509995
C7	C9	1.518085
C8	H29	1.084413
C8	C12	1.470670
C8	C9	1.508977
C9	C13	1.476565
C9	H30	1.084701
C10	H33	1.091915
C10	H31	1.091152
C10	H32	1.087226
C11	H34	1.091202
C11	H35	1.091058
C11	H36	1.089399
C12	C14	1.327041
C12	H37	1.083138
C15	C17	1.465800
C15	H38	1.095581
C15	C16	1.515369
C16	C19	1.384774
C16	C18	1.388596
C18	C20	1.388803
C18	H39	1.081593
C19	C21	1.387289
C19	H40	1.082615
C20	C22	1.391080
C21	H41	1.081588
C21	C22	1.381899
C22	H42	1.081858
C23	C25	1.388238
C23	C24	1.385800
C24	H43	1.082309
C24	C26	1.387773
C25	H44	1.082587
C25	C27	1.386058
C26	H45	1.082053
C26	C28	1.386813
C27	C28	1.388277
C27	H46	1.081789
C28	H47	1.081600

Total SCF energy

	Value	Units
Total Energy	-2050.66022919	Eh
Nuclear Repulsion	2805.75555270	Eh
Electronic Energy	-4856.41578189	Eh
One Electron Energy	-8386.41002644	Eh
Two Electron Energy	3529.99424455	Eh
Potential Energy	-4095.18759577	Eh
Kinetic Energy	2044.52736657	Eh
Virial Ratio	2.00299965
Dispersion correction	-0.026834814	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.92159	6.78912	0.86753
y	33.31716	-32.46239	0.85477
z	5.96219	-5.13888	0.82331
μ [Debye]			3.73660

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66022919	Eh
Final Single Point Energy	-2050.68706401
Nuclear Repulsion	2805.7555527	Eh
Dispersion correction	-0.026834814	Eh

Report data

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