Bioresmethrin_CONF19_octanol

Title:	Bioresmethrin_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454485
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_CONF19_octanol
O	-1.920326	2.176625	0.729787
O	-2.115575	1.574993	-1.414802
O	2.400733	2.237626	0.873040
C	-4.039237	-0.653763	-0.280480
C	-2.659263	-1.187426	-0.440504
C	-2.872880	0.111856	0.321705
C	-4.769703	-0.116555	-1.486281
C	-4.956384	-1.300428	0.729950
C	-2.136770	-2.374121	0.282136
C	-2.292711	1.342269	-0.240532
C	-0.902295	-2.428856	0.790343
C	-0.390225	-3.642070	1.501327
C	0.045736	-1.264971	0.698101
C	-1.066780	3.283753	0.392746
C	0.345303	2.827685	0.279549
C	1.017391	2.261395	-0.853826
C	1.241547	2.780402	1.293448
C	2.259097	1.920113	-0.436198
C	3.402257	1.242801	-1.103730
C	3.484044	-0.220911	-0.735698
C	2.983877	-1.192789	-1.597144
C	4.024789	-0.621622	0.484262
C	3.020809	-2.536780	-1.250014
C	4.059898	-1.963780	0.835591
C	3.557077	-2.926512	-0.030596
H	-2.236187	-1.032519	-1.431386
H	-2.795418	0.037703	1.400391
H	-4.103538	0.263926	-2.257549
H	-5.370007	-0.910737	-1.936132
H	-5.452114	0.688004	-1.203823
H	-4.422793	-1.654037	1.612747
H	-5.718433	-0.594752	1.066551
H	-5.472627	-2.156179	0.289324
H	-2.790035	-3.237411	0.375494
H	-0.069894	-3.394835	2.517455
H	0.489613	-4.048463	0.994415
H	-1.138426	-4.432449	1.565363
H	-0.190270	-0.501818	1.445856
H	0.011571	-0.778510	-0.277467
H	1.075303	-1.576062	0.879706
H	-1.179323	3.981832	1.221263
H	-1.411554	3.781668	-0.514038
H	0.625132	2.126869	-1.848990
H	1.196207	3.094878	2.324930
H	4.336887	1.748712	-0.846677
H	3.274048	1.345942	-2.181803
H	2.559681	-0.896660	-2.549644
H	4.427974	0.118989	1.165106
H	2.628021	-3.279736	-1.932751
H	4.484270	-2.258756	1.787103
H	3.585932	-3.973710	0.242604

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	1.438009
O1	C10	1.332794
O2	C10	1.210144
O3	C18	1.354614
O3	C17	1.347242
C4	C5	1.488198
C4	C8	1.510067
C4	C6	1.519601
C4	C7	1.508685
C5	H26	1.088502
C5	C9	1.484403
C5	C6	1.521423
C6	H27	1.084003
C6	C10	1.471945
C7	H28	1.087840
C7	H30	1.092146
C7	H29	1.092454
C8	H32	1.091786
C8	H31	1.090454
C8	H33	1.092231
C9	H34	1.086619
C9	C11	1.336113
C11	C12	1.496530
C11	C13	1.503961
C12	H35	1.093734
C12	H37	1.090231
C12	H36	1.093723
C13	H40	1.090764
C13	H39	1.090662
C13	H38	1.094184
C14	H41	1.089229
C14	H42	1.090434
C14	C15	1.488217
C15	C17	1.354061
C15	C16	1.434199
C16	C18	1.353780
C16	H43	1.078107
C17	H44	1.079308
C18	C19	1.486999
C19	H45	1.093415
C19	C20	1.511486
C19	H46	1.090558
C20	C22	1.393297
C20	C21	1.391691
C21	C23	1.388587
C21	H47	1.083924
C22	H48	1.083795
C22	C24	1.387823
C23	C25	1.387968
C23	H49	1.082772
C24	H50	1.082810
C24	C25	1.389231
C25	H51	1.082633

Solvation input


CPCM Dielectric	-0.02291993Eh
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	-1079.75066060	Eh
Nuclear Repulsion	2223.49052539	Eh
Electronic Energy	-3303.24118599	Eh
One Electron Energy	-5886.48707243	Eh
Two Electron Energy	2583.24588644	Eh
Potential Energy	-2154.60607713	Eh
Kinetic Energy	1074.85541653	Eh
Virial Ratio	2.00455433
Dispersion correction	-0.028643046	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.86317	13.08864	0.22547
y	-16.23144	15.99346	-0.23798
z	2.17034	-1.39462	0.77572
μ [Debye]			2.14058

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7506606	Eh
Final Single Point Energy	-1079.77930365
CPCM Dielectric	-0.02291993	Eh
Nuclear Repulsion	2223.49052539	Eh
Dispersion correction	-0.028643046	Eh

Report data

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