Bioresmethrin_CONF147_octanol

Title:	Bioresmethrin_CONF147_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454467
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_CONF147_octanol
O	-1.589227	1.751787	-0.529141
O	-1.458427	1.305478	1.656270
O	2.644708	2.398951	0.507610
C	-1.907896	-1.629990	0.586741
C	-3.150588	-1.100183	1.239786
C	-2.463908	-0.277085	0.169534
C	-0.645947	-1.722910	1.408983
C	-2.023718	-2.733906	-0.436754
C	-4.489927	-1.662550	0.972345
C	-1.790876	0.983022	0.539581
C	-5.370415	-2.088254	1.884410
C	-6.702680	-2.634044	1.465466
C	-5.139895	-2.084062	3.365268
C	-0.868019	2.980354	-0.338512
C	0.596641	2.737111	-0.269335
C	1.480882	2.495954	-1.369328
C	1.365648	2.659444	0.842049
C	2.711414	2.297603	-0.841531
C	4.027966	1.955511	-1.444383
C	4.255385	0.462820	-1.513822
C	4.532767	-0.272245	-0.363339
C	4.167737	-0.206305	-2.730105
C	4.716237	-1.645900	-0.429854
C	4.353240	-1.581005	-2.799815
C	4.627191	-2.305594	-1.649164
H	-2.990041	-0.728761	2.246585
H	-2.934573	-0.264802	-0.808020
H	-0.567205	-2.720880	1.843859
H	0.239850	-1.566480	0.790402
H	-0.612430	-1.010355	2.229798
H	-2.885462	-2.617867	-1.092761
H	-1.133583	-2.763722	-1.068381
H	-2.110258	-3.704448	0.056711
H	-4.777468	-1.730752	-0.073337
H	-7.520241	-2.050572	1.896572
H	-6.837013	-3.659350	1.819984
H	-6.827339	-2.635020	0.382983
H	-5.170116	-3.104173	3.757874
H	-5.933646	-1.534805	3.879011
H	-4.188440	-1.647683	3.664449
H	-1.229152	3.504704	0.546276
H	-1.118853	3.583095	-1.209785
H	1.226245	2.476353	-2.417805
H	1.152623	2.778456	1.892706
H	4.828987	2.432939	-0.873430
H	4.064407	2.378255	-2.449540
H	4.610915	0.231007	0.593097
H	3.956633	0.353037	-3.634006
H	4.930735	-2.202939	0.473299
H	4.287807	-2.084321	-3.756166
H	4.772557	-3.377044	-1.700917

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	1.437309
O1	C10	1.331852
O2	C10	1.208923
O3	C17	1.347479
O3	C18	1.354586
C4	C5	1.500482
C4	C6	1.521040
C4	C8	1.509830
C4	C7	1.509050
C5	C9	1.477028
C5	H26	1.085069
C5	C6	1.514747
C6	H27	1.085029
C6	C10	1.475729
C7	H28	1.091449
C7	H30	1.087472
C7	H29	1.091673
C8	H33	1.092222
C8	H32	1.091871
C8	H31	1.089226
C9	H34	1.086638
C9	C11	1.337290
C11	C12	1.499444
C11	C13	1.498699
C12	H35	1.093022
C12	H36	1.093152
C12	H37	1.089638
C13	H38	1.093471
C13	H39	1.093460
C13	H40	1.088670
C14	C15	1.486332
C14	H42	1.088729
C14	H41	1.090050
C15	C17	1.353728
C15	C16	1.431790
C16	H43	1.079133
C16	C18	1.353559
C17	H44	1.078621
C18	C19	1.487873
C19	H45	1.093416
C19	H46	1.091046
C19	C20	1.511512
C20	C21	1.393152
C20	C22	1.390955
C21	H47	1.083577
C21	C23	1.387449
C22	C24	1.388910
C22	H48	1.083728
C23	C25	1.389188
C23	H49	1.082584
C24	C25	1.387111
C24	H50	1.082689
C25	H51	1.082504

Solvation input


CPCM Dielectric	-0.02489349Eh
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	-1079.75452726	Eh
Nuclear Repulsion	2089.95163722	Eh
Electronic Energy	-3169.70616448	Eh
One Electron Energy	-5619.37953428	Eh
Two Electron Energy	2449.67336980	Eh
Potential Energy	-2154.61758451	Eh
Kinetic Energy	1074.86305725	Eh
Virial Ratio	2.00455078
Dispersion correction	-0.022376398	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.21963	21.06689	-0.15274
y	-20.31302	19.98546	-0.32756
z	5.66892	-6.63821	-0.96930
μ [Debye]			2.62946

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75452726	Eh
Final Single Point Energy	-1079.77690366
CPCM Dielectric	-0.02489349	Eh
Nuclear Repulsion	2089.95163722	Eh
Dispersion correction	-0.022376398	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License