Bioresmethrin_CONF238_gas

Title:	Bioresmethrin_CONF238_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454358
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Bioresmethrin_CONF238_gas
O	-1.213986	1.337774	1.181327
O	-2.437183	1.824157	-0.627903
O	1.645397	1.570869	-2.151447
C	-4.566070	0.105655	0.948021
C	-4.009728	-0.645175	-0.214213
C	-3.059439	-0.007565	0.775126
C	-5.269746	1.417860	0.702180
C	-5.141667	-0.670171	2.108845
C	-4.109419	-2.123511	-0.321086
C	-2.235298	1.142131	0.345031
C	-3.165523	-2.926776	-0.813913
C	-3.370974	-4.408768	-0.903650
C	-1.843190	-2.434867	-1.318016
C	-0.290620	2.379133	0.847049
C	0.685131	1.946249	-0.189248
C	1.915011	1.243746	0.018904
C	0.581625	2.108962	-1.529190
C	2.454938	1.044829	-1.206092
C	3.703318	0.382113	-1.675325
C	4.580131	-0.019522	-0.521275
C	5.475884	0.889614	0.031926
C	4.491334	-1.291202	0.032650
C	6.270244	0.534513	1.110978
C	5.284110	-1.651127	1.113153
C	6.176689	-0.738645	1.654564
H	-4.066608	-0.109159	-1.158818
H	-2.568311	-0.675454	1.473816
H	-4.863780	1.961297	-0.147398
H	-6.328038	1.235539	0.505488
H	-5.205883	2.065493	1.579001
H	-6.190875	-0.913248	1.927433
H	-4.612170	-1.605686	2.289885
H	-5.094293	-0.080160	3.025589
H	-5.045528	-2.570422	0.002726
H	-3.299381	-4.753197	-1.938356
H	-4.342346	-4.712854	-0.515436
H	-2.601116	-4.945608	-0.343376
H	-1.021843	-2.864805	-0.738841
H	-1.745508	-1.352378	-1.284226
H	-1.688466	-2.749063	-2.353218
H	0.221631	2.603291	1.782093
H	-0.826155	3.275548	0.532046
H	2.339770	0.935203	0.960541
H	-0.174390	2.561225	-2.149347
H	4.249113	1.057296	-2.341527
H	3.453363	-0.496749	-2.278346
H	5.550351	1.886293	-0.386644
H	3.794932	-2.007965	-0.386106
H	6.965415	1.252124	1.526731
H	5.206369	-2.646655	1.530236
H	6.798498	-1.018536	2.494620

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C14	1.431354
O1	C10	1.334446
O2	C10	1.205204
O3	C18	1.351211
O3	C17	1.344752
C4	C7	1.509132
C4	C6	1.520739
C4	C8	1.510209
C4	C5	1.491325
C5	H26	1.087579
C5	C6	1.512742
C5	C9	1.485543
C6	H27	1.084182
C6	C10	1.478510
C7	H30	1.091935
C7	H29	1.091747
C7	H28	1.087159
C8	H33	1.091227
C8	H32	1.090106
C8	H31	1.092169
C9	H34	1.086685
C9	C11	1.333811
C11	C13	1.498219
C11	C12	1.498854
C12	H36	1.089377
C12	H35	1.092874
C12	H37	1.093062
C13	H39	1.087413
C13	H40	1.092841
C13	H38	1.093115
C14	C15	1.487747
C14	H41	1.089475
C14	H42	1.090681
C15	C16	1.431587
C15	C17	1.353748
C16	H43	1.078100
C16	C18	1.353405
C17	H44	1.077356
C18	C19	1.489236
C19	H46	1.094765
C19	C20	1.503976
C19	H45	1.094344
C20	C22	1.389924
C20	C21	1.391019
C21	C23	1.386167
C21	H47	1.083566
C22	C24	1.387633
C22	H48	1.083550
C23	C25	1.387505
C23	H49	1.082164
C24	C25	1.386523
C24	H50	1.082164
C25	H51	1.081979

Total SCF energy

	Value	Units
Total Energy	-1079.73304442	Eh
Nuclear Repulsion	2088.75350022	Eh
Electronic Energy	-3168.48654464	Eh
One Electron Energy	-5615.86885637	Eh
Two Electron Energy	2447.38231173	Eh
Potential Energy	-2154.64072800	Eh
Kinetic Energy	1074.90768358	Eh
Virial Ratio	2.00448909
Dispersion correction	-0.023050103	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.92012	20.27773	0.35761
y	-14.86311	14.38665	-0.47646
z	4.08108	-3.55739	0.52369
μ [Debye]			2.01613

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73304442	Eh
Final Single Point Energy	-1079.75609452
Nuclear Repulsion	2088.75350022	Eh
Dispersion correction	-0.023050103	Eh

Report data

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