Tetramethrin_1R_CONF167_octanol

Title:	Tetramethrin_1R_CONF167_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464042
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_CONF167_octanol
O	0.188175	0.464507	0.524492
O	1.746881	0.909850	2.055211
O	-2.481658	2.532166	-0.049593
O	-2.282113	-1.803327	1.295497
N	-2.078742	0.451700	0.859600
C	3.553189	1.195917	-0.521689
C	3.817599	-0.118436	0.147927
C	2.389308	0.284787	-0.168974
C	3.804657	2.460301	0.262419
C	3.832651	1.355486	-1.996627
C	4.402790	-1.276494	-0.556780
C	1.454205	0.591065	0.926951
C	5.396339	-2.058448	-0.121616
C	-0.833564	0.703330	1.492324
C	5.873396	-3.217778	-0.944396
C	6.114818	-1.885206	1.181581
C	-3.959812	0.656865	-0.452167
C	-3.899934	-0.616477	-0.059867
C	-5.032398	1.241288	-1.293003
C	-4.884358	-1.667217	-0.415471
C	-6.220322	0.278599	-1.344797
C	-5.776635	-1.168808	-1.554104
C	-2.787084	1.377766	0.101490
C	-2.687809	-0.796183	0.776636
H	4.073453	-0.028324	1.198333
H	1.931929	-0.209673	-1.019090
H	3.122450	3.256011	-0.044571
H	4.821237	2.810349	0.071569
H	3.705298	2.327825	1.337562
H	4.889175	1.574942	-2.164438
H	3.254232	2.186434	-2.405501
H	3.582528	0.468389	-2.577310
H	3.965278	-1.513661	-1.522433
H	-0.803179	1.736084	1.839131
H	-0.720828	0.037352	2.347602
H	6.924556	-3.097694	-1.220485
H	5.296762	-3.339404	-1.861404
H	5.808844	-4.152505	-0.380515
H	5.908067	-2.723615	1.852118
H	5.857453	-0.969020	1.709187
H	7.196068	-1.879432	1.023959
H	-5.335451	2.214840	-0.900375
H	-4.640675	1.431103	-2.297691
H	-4.370933	-2.589848	-0.696951
H	-5.482219	-1.914479	0.467867
H	-6.783991	0.354088	-0.410424
H	-6.899498	0.579837	-2.143604
H	-5.231017	-1.246746	-2.498753
H	-6.649017	-1.817696	-1.643909

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	1.334474
O1	C14	1.427475
O2	C12	1.208410
O3	C23	1.203641
O4	C24	1.203389
N5	C23	1.390711
N5	C14	1.419199
N5	C24	1.391063
C6	C7	1.498607
C6	C8	1.519600
C6	C10	1.509637
C6	C9	1.508883
C7	C8	1.517574
C7	H25	1.084866
C7	C11	1.476536
C8	H26	1.084612
C8	C12	1.472846
C9	H28	1.091967
C9	H27	1.092156
C9	H29	1.087821
C10	H32	1.089355
C10	H30	1.092046
C10	H31	1.091889
C11	H33	1.086347
C11	C13	1.337146
C13	C16	1.498181
C13	C15	1.499532
C14	H34	1.089853
C14	H35	1.089833
C15	H38	1.093546
C15	H37	1.090047
C15	H36	1.093427
C16	H39	1.093296
C16	H41	1.092694
C16	H40	1.088118
C17	C19	1.482901
C17	C23	1.483754
C17	C18	1.333748
C18	C24	1.483671
C18	C20	1.483105
C19	H43	1.094931
C19	H42	1.092612
C19	C21	1.529907
C20	H44	1.092742
C20	C22	1.530051
C20	H45	1.094926
C21	H46	1.093835
C21	C22	1.528285
C21	H47	1.090925
C22	H48	1.093680
C22	H49	1.090950

Solvation input


CPCM Dielectric	-0.03057432Eh
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	-1094.88180164	Eh
Nuclear Repulsion	2026.82821271	Eh
Electronic Energy	-3121.71001435	Eh
One Electron Energy	-5515.69360152	Eh
Two Electron Energy	2393.98358718	Eh
Potential Energy	-2184.91831719	Eh
Kinetic Energy	1090.03651556	Eh
Virial Ratio	2.00444507
Dispersion correction	-0.021449657	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.63764	-22.89053	-1.25289
y	-6.17371	5.64377	-0.52995
z	-11.61460	10.05874	-1.55585
μ [Debye]			5.25313

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.88180164	Eh
Final Single Point Energy	-1094.90325129
CPCM Dielectric	-0.03057432	Eh
Nuclear Repulsion	2026.82821271	Eh
Dispersion correction	-0.021449657	Eh

Report data

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