Tetramethrin_1R_CONF173_octanol

Title:	Tetramethrin_1R_CONF173_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464044
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Tetramethrin_1R_CONF173_octanol
O	0.403941	0.836267	-0.097768
O	1.848606	2.255040	0.832566
O	-1.940409	-0.494816	1.924364
O	-2.413165	1.871757	-1.925387
N	-1.880082	0.923286	0.108378
C	3.916388	0.762771	-1.019641
C	4.008141	0.236619	0.368920
C	2.649264	0.304853	-0.306854
C	4.176270	2.227813	-1.266879
C	4.348987	-0.115903	-2.168662
C	4.614138	-1.081507	0.688542
C	1.638652	1.243902	0.203365
C	4.220270	-1.878792	1.684865
C	-0.678879	1.620120	0.403231
C	4.899113	-3.185989	1.954168
C	3.077182	-1.549773	2.595340
C	-3.623013	-0.578185	0.186251
C	-3.757639	0.111950	-0.947457
C	-4.552235	-1.631742	0.660746
C	-4.846916	-0.074546	-1.936164
C	-5.851186	-1.562799	-0.144377
C	-5.589316	-1.378734	-1.638530
C	-2.406077	-0.101562	0.886658
C	-2.641068	1.084788	-1.043997
H	4.146615	1.003226	1.128371
H	2.247298	-0.637356	-0.662082
H	3.953779	2.855472	-0.407053
H	3.593235	2.595429	-2.113712
H	5.231159	2.372581	-1.509683
H	5.426506	-0.036984	-2.329481
H	3.856210	0.193774	-3.092424
H	4.113044	-1.168043	-2.007889
H	5.452746	-1.398249	0.074303
H	-0.701983	2.598747	-0.076382
H	-0.592658	1.754796	1.481535
H	5.689456	-3.396498	1.233579
H	4.184456	-4.012999	1.922369
H	5.341595	-3.200465	2.953810
H	3.356691	-1.705102	3.640043
H	2.227506	-2.211086	2.403229
H	2.726001	-0.524201	2.494854
H	-4.076171	-2.611434	0.548141
H	-4.747116	-1.514275	1.729478
H	-5.528396	0.781021	-1.886510
H	-4.444112	-0.077413	-2.952025
H	-6.434526	-2.469263	0.024481
H	-6.456493	-0.728632	0.222741
H	-6.531877	-1.395211	-2.187958
H	-4.997839	-2.221464	-2.008934

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	1.427559
O1	C12	1.334675
O2	C12	1.209287
O3	C23	1.203465
O4	C24	1.203374
N5	C14	1.419649
N5	C24	1.390378
N5	C23	1.390217
C6	C9	1.508315
C6	C8	1.524256
C6	C7	1.487735
C6	C10	1.509788
C7	H25	1.087946
C7	C8	1.519169
C7	C11	1.485546
C8	H26	1.084215
C8	C12	1.470875
C9	H27	1.087547
C9	H28	1.091878
C9	H29	1.092109
C10	H30	1.092309
C10	H31	1.091817
C10	H32	1.090191
C11	H33	1.086682
C11	C13	1.335461
C13	C15	1.497370
C13	C16	1.497955
C14	H35	1.090097
C14	H34	1.090079
C15	H37	1.093477
C15	H38	1.093290
C15	H36	1.090048
C16	H41	1.088680
C16	H39	1.092546
C16	H40	1.093705
C17	C23	1.482792
C17	C19	1.482761
C17	C18	1.334056
C18	C24	1.484070
C18	C20	1.482851
C19	H42	1.095040
C19	H43	1.092687
C19	C21	1.529788
C20	H45	1.092810
C20	H44	1.094932
C20	C22	1.529918
C21	H47	1.094078
C21	C22	1.528054
C21	H46	1.091089
C22	H49	1.094184
C22	H48	1.091130

Solvation input


CPCM Dielectric	-0.02930262Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1094.88019424	Eh
Nuclear Repulsion	2058.94009193	Eh
Electronic Energy	-3153.82028617	Eh
One Electron Energy	-5579.95477766	Eh
Two Electron Energy	2426.13449149	Eh
Potential Energy	-2184.92308560	Eh
Kinetic Energy	1090.04289137	Eh
Virial Ratio	2.00443772
Dispersion correction	-0.022466640	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.90595	-17.29927	-1.39332
y	-14.32469	12.65189	-1.67280
z	-1.40654	0.76239	-0.64415
μ [Debye]			5.77081

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.88019424	Eh
Final Single Point Energy	-1094.90266088
CPCM Dielectric	-0.02930262	Eh
Nuclear Repulsion	2058.94009193	Eh
Dispersion correction	-0.022466640	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License