Bioresmethrin_CONF170_gas

Title:	Bioresmethrin_CONF170_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454334
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_CONF170_gas
O	-1.398554	1.723387	0.323673
O	-2.160769	0.276845	-1.202904
O	2.216260	-0.209594	-1.344820
C	-4.611084	0.122652	0.744198
C	-3.716800	-1.057623	0.967121
C	-3.125066	0.328678	0.986722
C	-5.210804	0.336600	-0.623818
C	-5.520773	0.557895	1.867109
C	-3.746722	-1.857203	2.219111
C	-2.201225	0.740762	-0.092441
C	-4.601938	-2.849745	2.466507
C	-4.548868	-3.627186	3.746249
C	-5.666384	-3.273469	1.501006
C	-0.428669	2.208608	-0.609465
C	0.773531	1.336266	-0.679343
C	1.895901	1.327135	0.208885
C	1.031794	0.373912	-1.595430
C	2.741009	0.373546	-0.246223
C	4.085991	-0.082997	0.193349
C	5.178674	0.347095	-0.756534
C	5.847159	1.550766	-0.564507
C	5.512790	-0.435052	-1.856253
C	6.830580	1.965184	-1.449358
C	6.493884	-0.022817	-2.745254
C	7.156769	1.178463	-2.544023
H	-3.482430	-1.615205	0.063760
H	-2.876292	0.733075	1.962218
H	-4.582309	-0.041985	-1.425605
H	-6.174222	-0.174364	-0.682578
H	-5.392787	1.396721	-0.810939
H	-6.440367	-0.030869	1.863544
H	-5.062672	0.435445	2.847616
H	-5.796874	1.607553	1.752407
H	-3.001742	-1.617686	2.972529
H	-5.496693	-3.560171	4.286286
H	-3.759409	-3.273173	4.408185
H	-4.374257	-4.688932	3.554960
H	-5.697506	-2.654814	0.606216
H	-6.652616	-3.234033	1.970255
H	-5.515412	-4.309552	1.187224
H	-0.160894	3.197429	-0.238153
H	-0.877426	2.329825	-1.596300
H	2.050244	1.959826	1.068447
H	0.469642	0.003385	-2.436547
H	4.094759	-1.171219	0.303207
H	4.271262	0.328642	1.186856
H	5.594361	2.173333	0.285893
H	5.000276	-1.375177	-2.020121
H	7.344408	2.903057	-1.283097
H	6.743358	-0.643625	-3.595871
H	7.924993	1.498866	-3.235369

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	1.430686
O1	C10	1.335284
O2	C10	1.204153
O3	C18	1.349937
O3	C17	1.343966
C4	C5	1.497494
C4	C6	1.519709
C4	C7	1.508942
C4	C8	1.509271
C5	C6	1.507436
C5	H26	1.087147
C5	C9	1.485834
C6	H27	1.084905
C6	C10	1.479151
C7	H30	1.091782
C7	H29	1.092113
C7	H28	1.086828
C8	H32	1.089149
C8	H33	1.091407
C8	H31	1.091929
C9	C11	1.333319
C9	H34	1.086279
C11	C12	1.498323
C11	C13	1.498259
C12	H37	1.092879
C12	H35	1.092933
C12	H36	1.089371
C13	H40	1.093032
C13	H39	1.092888
C13	H38	1.088279
C14	H42	1.090834
C14	C15	1.486993
C14	H41	1.089653
C15	C16	1.431344
C15	C17	1.353529
C16	H43	1.078409
C16	C18	1.353020
C17	H44	1.077396
C18	C19	1.486819
C19	H45	1.093788
C19	C20	1.510368
C19	H46	1.091251
C20	C22	1.390241
C20	C21	1.390169
C21	H47	1.083825
C21	C23	1.386297
C22	C24	1.386653
C22	H48	1.083217
C23	C25	1.386947
C23	H49	1.082251
C24	C25	1.386717
C24	H50	1.082215
C25	H51	1.082028

Total SCF energy

	Value	Units
Total Energy	-1079.73225828	Eh
Nuclear Repulsion	2028.03906351	Eh
Electronic Energy	-3107.77132179	Eh
One Electron Energy	-5494.54389014	Eh
Two Electron Energy	2386.77256834	Eh
Potential Energy	-2154.65136342	Eh
Kinetic Energy	1074.91910514	Eh
Virial Ratio	2.00447769
Dispersion correction	-0.022416684	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.64790	29.49951	-0.14839
y	-10.14572	10.28443	0.13871
z	12.79555	-12.13355	0.66200
μ [Debye]			1.76009

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73225828	Eh
Final Single Point Energy	-1079.75467497
Nuclear Repulsion	2028.03906351	Eh
Dispersion correction	-0.022416684	Eh

Report data

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