Tetramethrin_1R_CONF82_octanol

Title:	Tetramethrin_1R_CONF82_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404150
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Tetramethrin_1R_CONF82_octanol
O	0.274868	1.266174	0.138330
O	1.565457	1.245989	-1.695549
O	-2.894558	2.494449	1.429662
O	-1.645644	-0.424939	-1.817142
N	-1.990876	1.288319	-0.318004
C	2.589705	-1.389548	-0.303412
C	3.619196	-0.304501	-0.192439
C	2.192497	-0.022776	0.233087
C	2.148442	-1.828017	-1.678277
C	2.574940	-2.517110	0.699731
C	4.685649	-0.330607	0.826859
C	1.349571	0.882971	-0.565960
C	5.976944	-0.036590	0.641486
C	-0.764773	1.987039	-0.512061
C	6.952082	-0.134074	1.776805
C	6.583095	0.392266	-0.660278
C	-3.964017	0.501704	0.568444
C	-3.591680	-0.366784	-0.372913
C	-5.204223	0.408306	1.375981
C	-4.341047	-1.590449	-0.748260
C	-6.142730	-0.626701	0.752427
C	-5.396052	-1.887559	0.319343
C	-2.933125	1.565182	0.665650
C	-2.310682	0.098276	-0.959815
H	3.887614	0.140700	-1.144427
H	1.998689	0.006075	1.299899
H	1.096176	-2.121541	-1.678336
H	2.730939	-2.698620	-1.986509
H	2.283824	-1.063614	-2.440212
H	3.307731	-3.280067	0.428408
H	1.593322	-2.994677	0.717968
H	2.796103	-2.190973	1.715182
H	4.381894	-0.628876	1.826159
H	-0.565440	2.102559	-1.575488
H	-0.844116	2.972797	-0.057640
H	7.399703	0.838924	1.997540
H	7.780156	-0.802984	1.526366
H	6.486877	-0.504499	2.690515
H	7.268946	-0.373222	-1.033610
H	7.178866	1.298434	-0.525448
H	5.854415	0.589958	-1.444113
H	-4.947250	0.132580	2.403915
H	-5.689075	1.385495	1.440433
H	-4.809747	-1.442049	-1.726504
H	-3.657109	-2.434039	-0.868044
H	-6.928395	-0.882559	1.464609
H	-6.639684	-0.184404	-0.115802
H	-6.101332	-2.627974	-0.060744
H	-4.909774	-2.337103	1.189876

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	1.340841
O1	C14	1.422501
O2	C12	1.205969
O3	C23	1.203636
O4	C24	1.204591
N5	C24	1.389388
N5	C14	1.424499
N5	C23	1.389986
C6	C10	1.509275
C6	C9	1.509047
C6	C7	1.499831
C6	C8	1.521076
C7	C11	1.475457
C7	C8	1.515227
C7	H25	1.084681
C8	C12	1.472881
C8	H26	1.084657
C9	H28	1.091906
C9	H29	1.087743
C9	H27	1.092438
C10	H32	1.089229
C10	H31	1.091777
C10	H30	1.092109
C11	C13	1.337255
C11	H33	1.086201
C13	C15	1.499782
C13	C16	1.498641
C14	H34	1.088097
C14	H35	1.088353
C15	H36	1.093533
C15	H38	1.090182
C15	H37	1.093557
C16	H41	1.088326
C16	H40	1.092823
C16	H39	1.093499
C17	C23	1.484309
C17	C19	1.482886
C17	C18	1.333814
C18	C24	1.483810
C18	C20	1.483170
C19	H42	1.094855
C19	H43	1.092764
C19	C21	1.529985
C20	H44	1.094835
C20	H45	1.092595
C20	C22	1.530061
C21	H47	1.093806
C21	H46	1.090842
C21	C22	1.528022
C22	H48	1.090917
C22	H49	1.093793

Solvation input


CPCM Dielectric	-0.03102913Eh
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	-1094.88018544	Eh
Nuclear Repulsion	2061.16316511	Eh
Electronic Energy	-3156.04335054	Eh
One Electron Energy	-5584.60764589	Eh
Two Electron Energy	2428.56429535	Eh
Potential Energy	-2184.92047079	Eh
Kinetic Energy	1090.04028535	Eh
Virial Ratio	2.00444011
Dispersion correction	-0.022388019	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.72277	-20.99623	-1.27347
y	-16.79558	15.49316	-1.30241
z	4.40741	-3.45078	0.95663
μ [Debye]			5.22964

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.88018544	Eh
Final Single Point Energy	-1094.90257346
CPCM Dielectric	-0.03102913	Eh
Nuclear Repulsion	2061.16316511	Eh
Dispersion correction	-0.022388019	Eh

Report data

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