Bioresmethrin_CONF490_octanol

Title:	Bioresmethrin_CONF490_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454575
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_CONF490_octanol
O	-1.125544	1.498576	1.405670
O	-2.384654	2.533791	-0.120415
O	1.712236	3.328665	-1.485401
C	-2.202806	-0.969677	-0.243100
C	-2.636300	-0.963840	1.195532
C	-2.847269	0.269232	0.357967
C	-0.725776	-0.989484	-0.553778
C	-3.032669	-1.722125	-1.252994
C	-3.822648	-1.732680	1.652922
C	-2.108889	1.540756	0.512466
C	-3.782742	-2.960449	2.177449
C	-5.032780	-3.660435	2.615838
C	-2.517970	-3.740073	2.363287
C	-0.270171	2.647983	1.515237
C	0.688028	2.712613	0.381482
C	1.733602	1.776675	0.091160
C	0.725062	3.625536	-0.615335
C	2.317707	2.194737	-1.055693
C	3.441949	1.664092	-1.875268
C	3.724708	0.222780	-1.544921
C	4.860891	-0.142205	-0.832200
C	2.827969	-0.771215	-1.934141
C	5.101805	-1.474394	-0.515649
C	3.063606	-2.100258	-1.618174
C	4.203836	-2.455967	-0.906660
H	-1.816152	-0.911824	1.905405
H	-3.863256	0.444214	0.017626
H	-0.113956	-0.580176	0.247284
H	-0.397650	-2.018889	-0.713922
H	-0.506387	-0.430833	-1.466205
H	-2.781214	-2.785159	-1.242438
H	-4.102780	-1.634856	-1.066815
H	-2.841331	-1.349502	-2.261509
H	-4.790875	-1.252084	1.542229
H	-5.923880	-3.054625	2.450428
H	-4.991307	-3.914424	3.678640
H	-5.163142	-4.604153	2.079324
H	-1.630349	-3.212949	2.016420
H	-2.570860	-4.689390	1.823242
H	-2.367260	-3.995442	3.415677
H	0.251853	2.504918	2.460565
H	-0.858486	3.563264	1.593847
H	2.000133	0.905016	0.668127
H	0.131284	4.501065	-0.828634
H	4.341152	2.267622	-1.718040
H	3.191511	1.761477	-2.935991
H	5.566416	0.619546	-0.521475
H	1.936599	-0.500645	-2.488930
H	5.993145	-1.742987	0.037277
H	2.359469	-2.861299	-1.930044
H	4.389876	-3.493902	-0.661406

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	C10	1.329120
O1	C14	1.436943
O2	C10	1.209423
O3	C17	1.348948
O3	C18	1.355373
C4	C7	1.509480
C4	C6	1.520365
C4	C5	1.502536
C4	C8	1.508223
C5	H26	1.085941
C5	C6	1.505487
C5	C9	1.485847
C6	C10	1.478461
C6	H27	1.085670
C7	H30	1.092129
C7	H28	1.087914
C7	H29	1.092240
C8	H32	1.089686
C8	H31	1.092420
C8	H33	1.092044
C9	C11	1.335716
C9	H34	1.086595
C11	C13	1.497330
C11	C12	1.498252
C12	H36	1.093517
C12	H35	1.090149
C12	H37	1.093364
C13	H40	1.093367
C13	H38	1.089058
C13	H39	1.093457
C14	C15	1.485841
C14	H41	1.089322
C14	H42	1.090887
C15	C17	1.352200
C15	C16	1.433001
C16	H43	1.078758
C16	C18	1.353228
C17	H44	1.079176
C18	C19	1.489029
C19	H46	1.094229
C19	H45	1.094319
C19	C20	1.505477
C20	C21	1.389999
C20	C22	1.394152
C21	H47	1.083780
C21	C23	1.390313
C22	C24	1.386259
C22	H48	1.084223
C23	H49	1.082754
C23	C25	1.386623
C24	C25	1.390290
C24	H50	1.082707
C25	H51	1.082622

Solvation input


CPCM Dielectric	-0.02573674Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1079.75110501	Eh
Nuclear Repulsion	2148.21690292	Eh
Electronic Energy	-3227.96800793	Eh
One Electron Energy	-5735.30618601	Eh
Two Electron Energy	2507.33817808	Eh
Potential Energy	-2154.61038169	Eh
Kinetic Energy	1074.85927668	Eh
Virial Ratio	2.00455113
Dispersion correction	-0.025884570	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.76426	14.51848	0.75422
y	-25.20276	23.85905	-1.34371
z	5.58109	-4.97950	0.60160
μ [Debye]			4.20459

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75110501	Eh
Final Single Point Energy	-1079.77698958
CPCM Dielectric	-0.02573674	Eh
Nuclear Repulsion	2148.21690292	Eh
Dispersion correction	-0.025884570	Eh

Report data

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