Bioresmethrin_CONF45_octanol

Title:	Bioresmethrin_CONF45_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454562
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_CONF45_octanol
O	-2.101651	2.028097	-0.015621
O	-1.455878	1.749946	2.103641
O	1.879681	1.766932	-1.525900
C	-3.949158	-0.396835	0.399234
C	-2.669662	-0.787763	-0.253870
C	-2.639230	-0.001720	1.058533
C	-4.833999	0.632662	-0.261564
C	-4.739011	-1.442968	1.150306
C	-2.130597	-2.165108	-0.305328
C	-2.026547	1.337549	1.118540
C	-0.883421	-2.433476	-0.704535
C	-0.366434	-3.834754	-0.794715
C	0.072989	-1.340752	-1.099112
C	-1.224923	3.155237	-0.190488
C	0.158989	2.679622	-0.462078
C	1.216357	2.441366	0.474549
C	0.628148	2.248380	-1.657453
C	2.234500	1.886921	-0.223680
C	3.555766	1.341984	0.181251
C	3.542021	-0.168871	0.208090
C	2.938821	-0.842407	1.267894
C	4.084040	-0.909563	-0.836393
C	2.884676	-2.227859	1.287175
C	4.031717	-2.298384	-0.820355
C	3.432680	-2.960925	0.241216
H	-2.407570	-0.178124	-1.113892
H	-2.397848	-0.580280	1.943304
H	-4.292747	1.316375	-0.910991
H	-5.583269	0.129169	-0.875960
H	-5.368436	1.225722	0.483481
H	-5.373963	-2.009636	0.466012
H	-4.104827	-2.153407	1.680343
H	-5.389843	-0.972040	1.889633
H	-2.784310	-2.984997	-0.023690
H	-1.119741	-4.572817	-0.518540
H	0.500938	-3.974780	-0.143919
H	-0.026642	-4.062172	-1.809075
H	-0.202265	-0.894444	-2.058726
H	1.090460	-1.717587	-1.203882
H	0.091232	-0.531928	-0.365650
H	-1.267263	3.822977	0.670236
H	-1.633200	3.686681	-1.048386
H	1.213503	2.654282	1.531679
H	0.197281	2.227052	-2.647004
H	3.789251	1.732596	1.172973
H	4.338188	1.698819	-0.493303
H	2.504664	-0.275994	2.084166
H	4.554709	-0.399055	-1.668537
H	2.414454	-2.736991	2.119101
H	4.460325	-2.862066	-1.639475
H	3.394288	-4.042723	0.256403

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	1.329969
O1	C14	1.438637
O2	C10	1.210850
O3	C18	1.355017
O3	C17	1.347380
C4	C6	1.518783
C4	C7	1.509789
C4	C8	1.510752
C4	C5	1.488785
C5	C9	1.479972
C5	H26	1.086273
C5	C6	1.530095
C6	C10	1.473982
C6	H27	1.084351
C7	H28	1.087278
C7	H29	1.091968
C7	H30	1.091987
C8	H32	1.089886
C8	H33	1.091769
C8	H31	1.092032
C9	H34	1.085762
C9	C11	1.336726
C11	C12	1.496325
C11	C13	1.504811
C12	H37	1.093665
C12	H35	1.090175
C12	H36	1.093379
C13	H40	1.092014
C13	H39	1.090059
C13	H38	1.093533
C14	H42	1.088628
C14	H41	1.090190
C14	C15	1.488349
C15	C17	1.354622
C15	C16	1.432502
C16	H43	1.078362
C16	C18	1.353347
C17	H44	1.079496
C18	C19	1.485486
C19	H45	1.091149
C19	C20	1.511156
C19	H46	1.092949
C20	C21	1.393085
C20	C22	1.390451
C21	C23	1.386644
C21	H47	1.084258
C22	H48	1.083795
C22	C24	1.389899
C23	H49	1.082786
C23	C25	1.389865
C24	H50	1.082774
C24	C25	1.387350
C25	H51	1.082586

Solvation input


CPCM Dielectric	-0.02484101Eh
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	-1079.74847259	Eh
Nuclear Repulsion	2244.33522296	Eh
Electronic Energy	-3324.08369555	Eh
One Electron Energy	-5928.00781741	Eh
Two Electron Energy	2603.92412186	Eh
Potential Energy	-2154.61087074	Eh
Kinetic Energy	1074.86239815	Eh
Virial Ratio	2.00454577
Dispersion correction	-0.029476309	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.56241	12.43632	-0.12610
y	-15.28442	14.99921	-0.28521
z	-2.37221	1.33327	-1.03894
μ [Debye]			2.75716

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74847259	Eh
Final Single Point Energy	-1079.7779489
CPCM Dielectric	-0.02484101	Eh
Nuclear Repulsion	2244.33522296	Eh
Dispersion correction	-0.029476309	Eh

Report data

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