Tetramethrin_1R_CONF107_octanol

Title:	Tetramethrin_1R_CONF107_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464022
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_CONF107_octanol
O	0.383545	0.839069	0.606849
O	1.897211	2.181930	-0.348296
O	-2.823071	1.062795	2.319629
O	-1.455796	0.789905	-2.002665
N	-1.855920	1.191064	0.229039
C	2.900527	-0.676799	-1.320513
C	3.858175	-0.048133	-0.363044
C	2.398852	-0.130693	0.011727
C	2.564815	0.037537	-2.606629
C	2.873110	-2.180196	-1.449002
C	4.871896	-0.850955	0.370179
C	1.577060	1.090821	0.056395
C	5.180028	-0.725439	1.663404
C	-0.628150	1.838674	0.540726
C	6.238661	-1.577305	2.294942
C	4.519411	0.252832	2.585594
C	-3.846424	0.045943	0.374730
C	-3.442330	-0.043297	-0.893232
C	-5.107342	-0.522791	0.909284
C	-4.168792	-0.751285	-1.974819
C	-6.021064	-0.916122	-0.253180
C	-5.256798	-1.635439	-1.363555
C	-2.829453	0.806934	1.143602
C	-2.148847	0.669908	-1.024960
H	4.182768	0.950299	-0.649060
H	2.117998	-0.888205	0.735210
H	3.220368	-0.315722	-3.405361
H	2.688858	1.116823	-2.543444
H	1.536247	-0.165230	-2.913551
H	3.088698	-2.685275	-0.507150
H	3.608587	-2.517852	-2.182473
H	1.892492	-2.519116	-1.788537
H	5.422161	-1.579362	-0.219968
H	-0.399452	2.583814	-0.218718
H	-0.719483	2.334011	1.506200
H	6.668934	-2.290482	1.591790
H	5.836510	-2.139497	3.141993
H	7.051310	-0.963050	2.691880
H	5.268634	0.868134	3.090505
H	3.968681	-0.267248	3.374324
H	3.827681	0.924420	2.080851
H	-4.877004	-1.391907	1.533651
H	-5.600175	0.196817	1.567370
H	-4.603668	-0.016506	-2.659869
H	-3.473116	-1.344303	-2.573282
H	-6.829128	-1.549039	0.115912
H	-6.490436	-0.016612	-0.661577
H	-5.946478	-1.957658	-2.144897
H	-4.798217	-2.541811	-0.958332

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	1.338229
O1	C14	1.423766
O2	C12	1.206976
O3	C23	1.203555
O4	C24	1.204419
N5	C14	1.422662
N5	C24	1.389217
N5	C23	1.389873
C6	C9	1.508997
C6	C7	1.493003
C6	C8	1.524721
C6	C10	1.509127
C7	H25	1.088132
C7	C8	1.508938
C7	C11	1.486529
C8	C12	1.472900
C8	H26	1.084496
C9	H27	1.092023
C9	H28	1.088227
C9	H29	1.092368
C10	H31	1.092208
C10	H32	1.091679
C10	H30	1.090261
C11	H33	1.087033
C11	C13	1.335339
C13	C15	1.498406
C13	C16	1.497953
C14	H35	1.088963
C14	H34	1.088252
C15	H38	1.093283
C15	H36	1.090036
C15	H37	1.093289
C16	H40	1.093564
C16	H39	1.093100
C16	H41	1.088249
C17	C23	1.484756
C17	C18	1.333785
C17	C19	1.482943
C18	C20	1.482843
C18	C24	1.482940
C19	C21	1.530006
C19	H42	1.094647
C19	H43	1.092610
C20	H44	1.094674
C20	H45	1.092609
C20	C22	1.529421
C21	H47	1.093717
C21	H46	1.090770
C21	C22	1.527891
C22	H48	1.090862
C22	H49	1.093624

Solvation input


CPCM Dielectric	-0.02920827Eh
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	-1094.87836289	Eh
Nuclear Repulsion	2078.90278351	Eh
Electronic Energy	-3173.78114640	Eh
One Electron Energy	-5619.98416268	Eh
Two Electron Energy	2446.20301627	Eh
Potential Energy	-2184.92923565	Eh
Kinetic Energy	1090.05087276	Eh
Virial Ratio	2.00442868
Dispersion correction	-0.023226381	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.48529	-16.97148	-1.48619
y	-16.12535	14.43792	-1.68743
z	-1.49493	1.44746	-0.04747
μ [Debye]			5.71675

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.87836289	Eh
Final Single Point Energy	-1094.90158928
CPCM Dielectric	-0.02920827	Eh
Nuclear Repulsion	2078.90278351	Eh
Dispersion correction	-0.023226381	Eh

Report data

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