Tetramethrin_1R_CONF69_octanol

Title:	Tetramethrin_1R_CONF69_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464067
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_CONF69_octanol
O	0.448469	1.794900	-1.114204
O	0.588792	1.357813	1.074303
O	-1.779224	0.121966	-2.499412
O	-2.425839	2.183508	1.500336
N	-1.829139	1.419754	-0.597917
C	3.624556	0.923826	0.445894
C	2.957427	-0.415638	0.387572
C	2.376623	0.742403	-0.400868
C	3.578973	1.695273	1.741716
C	4.905765	1.137412	-0.322822
C	3.533150	-1.556891	-0.360040
C	1.072153	1.313352	-0.030027
C	3.972925	-2.702982	0.168029
C	-0.836152	2.378825	-0.961789
C	4.522988	-3.790461	-0.704877
C	3.974706	-3.012212	1.633276
C	-3.167528	-0.454157	-0.599142
C	-3.355009	0.154713	0.572240
C	-3.822224	-1.717354	-1.017963
C	-4.272349	-0.309973	1.640650
C	-4.446857	-2.392594	0.204264
C	-5.196855	-1.396207	1.087084
C	-2.194337	0.339643	-1.389684
C	-2.505260	1.371024	0.616745
H	2.398768	-0.670011	1.283458
H	2.558758	0.714050	-1.469685
H	2.724214	1.442661	2.364945
H	3.558743	2.772352	1.562242
H	4.478787	1.478128	2.321433
H	4.902062	0.650517	-1.297635
H	5.757236	0.746429	0.238968
H	5.080204	2.202500	-0.487921
H	3.600900	-1.438080	-1.437868
H	-1.062156	2.806960	-1.935752
H	-0.832188	3.177041	-0.219377
H	3.956369	-4.717520	-0.581536
H	5.557170	-4.024660	-0.438375
H	4.500846	-3.523059	-1.761473
H	4.993832	-3.203447	1.980201
H	3.405459	-3.922214	1.840533
H	3.564771	-2.214331	2.250120
H	-4.584144	-1.499758	-1.773541
H	-3.098628	-2.377772	-1.502095
H	-3.682780	-0.690614	2.481091
H	-4.849425	0.529070	2.037286
H	-5.121531	-3.185573	-0.121462
H	-3.658118	-2.873674	0.789997
H	-5.681289	-1.918577	1.913423
H	-5.994784	-0.927849	0.503610

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	C12	1.340265
O1	C14	1.419313
O2	C12	1.206300
O3	C23	1.204657
O4	C24	1.202984
N5	C23	1.388130
N5	C14	1.427671
N5	C24	1.391013
C6	C7	1.497540
C6	C9	1.508762
C6	C8	1.518966
C6	C10	1.509318
C7	C8	1.516585
C7	H25	1.086010
C7	C11	1.480824
C8	C12	1.471444
C8	H26	1.084595
C9	H29	1.092195
C9	H28	1.092117
C9	H27	1.087585
C10	H31	1.092464
C10	H30	1.089652
C10	H32	1.091833
C11	C13	1.336332
C11	H33	1.086471
C13	C16	1.497523
C13	C15	1.499048
C14	H35	1.090110
C14	H34	1.087649
C15	H38	1.090133
C15	H37	1.093346
C15	H36	1.093485
C16	H41	1.088649
C16	H39	1.093410
C16	H40	1.093207
C17	C19	1.483140
C17	C23	1.483973
C17	C18	1.333420
C18	C24	1.484408
C18	C20	1.482884
C19	H43	1.092761
C19	C21	1.529691
C19	H42	1.094883
C20	H44	1.094907
C20	C22	1.530049
C20	H45	1.092854
C21	H46	1.090916
C21	C22	1.527958
C21	H47	1.093906
C22	H49	1.093843
C22	H48	1.091047

Solvation input


CPCM Dielectric	-0.03272762Eh
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	-1094.87932613	Eh
Nuclear Repulsion	2098.13051312	Eh
Electronic Energy	-3193.00983925	Eh
One Electron Energy	-5658.92764096	Eh
Two Electron Energy	2465.91780170	Eh
Potential Energy	-2184.92449283	Eh
Kinetic Energy	1090.04516670	Eh
Virial Ratio	2.00443482
Dispersion correction	-0.022794288	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.80859	-21.05319	-0.24460
y	-18.87470	17.64028	-1.23441
z	6.84681	-7.04566	-0.19885
μ [Debye]			3.23832

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.87932613	Eh
Final Single Point Energy	-1094.90212042
CPCM Dielectric	-0.03272762	Eh
Nuclear Repulsion	2098.13051312	Eh
Dispersion correction	-0.022794288	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License