Tetramethrin_1R_CONF88_octanol

Title:	Tetramethrin_1R_CONF88_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415105
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_CONF88_octanol
O	0.495824	1.621047	-1.217198
O	0.623546	1.351107	0.998375
O	-2.400647	2.147093	1.352104
O	-1.766056	-0.108351	-2.543811
N	-1.789626	1.266162	-0.696780
C	3.691195	1.118203	0.410949
C	3.126147	-0.260933	0.551180
C	2.466220	0.724038	-0.399059
C	3.573979	2.059527	1.584716
C	4.956309	1.334684	-0.384407
C	3.798064	-1.453286	0.000878
C	1.126147	1.251005	-0.093706
C	3.982700	-2.622774	0.622529
C	-0.794849	2.202736	-1.110477
C	4.704089	-3.746260	-0.060032
C	3.521852	-2.940467	2.011911
C	-3.383705	0.112043	0.497491
C	-3.200430	-0.553001	-0.643315
C	-4.339192	-0.270324	1.565146
C	-3.902270	-1.802149	-1.025371
C	-5.305265	-1.329896	1.031541
C	-4.585840	-2.396497	0.207199
C	-2.489982	1.297520	0.505207
C	-2.185123	0.168733	-1.449066
H	2.573558	-0.412932	1.471870
H	2.655646	0.564985	-1.454861
H	4.480749	1.994642	2.190090
H	2.734296	1.832894	2.237389
H	3.475794	3.095919	1.253847
H	5.006256	0.725471	-1.286111
H	5.834332	1.101972	0.221963
H	5.035758	2.379066	-0.692479
H	4.184564	-1.357327	-1.009653
H	-1.015641	2.569177	-2.110352
H	-0.799432	3.045054	-0.418921
H	5.586111	-4.050299	0.510232
H	5.030920	-3.479230	-1.065190
H	4.068078	-4.632362	-0.137654
H	2.979293	-2.131684	2.497151
H	4.373600	-3.192964	2.648921
H	2.871438	-3.819037	2.008424
H	-3.782832	-0.649841	2.428385
H	-4.881733	0.608401	1.922470
H	-4.635324	-1.581830	-1.808081
H	-3.199028	-2.514166	-1.464112
H	-5.834769	-1.793918	1.864978
H	-6.064488	-0.845463	0.410768
H	-5.291164	-3.168664	-0.103059
H	-3.835157	-2.890524	0.830805

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	1.340325
O1	C14	1.419714
O2	C12	1.206345
O3	C23	1.202909
O4	C24	1.204516
N5	C24	1.388057
N5	C14	1.427549
N5	C23	1.391494
C6	C7	1.496984
C6	C9	1.509159
C6	C10	1.509956
C6	C8	1.520540
C7	C8	1.519416
C7	C11	1.475131
C7	H25	1.084495
C8	C12	1.471982
C8	H26	1.084388
C9	H27	1.092209
C9	H29	1.092347
C9	H28	1.087388
C10	H31	1.092137
C10	H32	1.091767
C10	H30	1.089360
C11	C13	1.337252
C11	H33	1.086169
C13	C16	1.497896
C13	C15	1.499504
C14	H35	1.089849
C14	H34	1.087556
C15	H37	1.090168
C15	H36	1.093437
C15	H38	1.093486
C16	H39	1.088098
C16	H40	1.093166
C16	H41	1.093131
C17	C23	1.484640
C17	C19	1.482918
C17	C18	1.333158
C18	C20	1.482875
C18	C24	1.483571
C19	H42	1.094875
C19	C21	1.529943
C19	H43	1.092789
C20	H45	1.092708
C20	C22	1.529623
C20	H44	1.094780
C21	H47	1.093825
C21	H46	1.091012
C21	C22	1.527989
C22	H48	1.090864
C22	H49	1.093834

Solvation input


CPCM Dielectric	-0.03313814Eh
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	-1094.88026054	Eh
Nuclear Repulsion	2091.51588202	Eh
Electronic Energy	-3186.39614255	Eh
One Electron Energy	-5645.70561899	Eh
Two Electron Energy	2459.30947644	Eh
Potential Energy	-2184.92667113	Eh
Kinetic Energy	1090.04641060	Eh
Virial Ratio	2.00443454
Dispersion correction	-0.022439237	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.80343	-20.14049	-0.33706
y	-16.93077	15.80185	-1.12892
z	8.49750	-8.65793	-0.16043
μ [Debye]			3.02230

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.88026054	Eh
Final Single Point Energy	-1094.90269977
CPCM Dielectric	-0.03313814	Eh
Nuclear Repulsion	2091.51588202	Eh
Dispersion correction	-0.022439237	Eh

Report data

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