Tetramethrin_1R_CONF55_octanol

Title:	Tetramethrin_1R_CONF55_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408301
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_CONF55_octanol
O	0.448175	1.707982	-0.166123
O	1.589764	1.685724	1.766929
O	-3.042890	2.233689	-1.350841
O	-1.006797	-0.442185	1.702949
N	-1.774807	1.183279	0.265464
C	4.045809	1.232118	-0.142614
C	3.618025	-0.061426	0.455651
C	2.582833	0.815055	-0.226884
C	4.476565	2.356079	0.766483
C	4.782874	1.218694	-1.460295
C	3.990553	-1.372851	-0.136119
C	1.530007	1.440960	0.587362
C	3.186607	-2.435987	-0.216342
C	-0.745179	2.151957	0.462505
C	3.656375	-3.724045	-0.819996
C	1.770196	-2.436190	0.270963
C	-3.593036	0.020138	-0.536745
C	-2.997337	-0.766629	0.359952
C	-4.819634	-0.327237	-1.294893
C	-3.465804	-2.116311	0.758559
C	-5.098852	-1.825605	-1.158477
C	-4.903295	-2.318305	0.275741
C	-2.823228	1.286245	-0.641792
C	-1.808515	-0.055580	0.891141
H	3.544733	-0.047815	1.541045
H	2.256353	0.493187	-1.209334
H	4.248958	3.329423	0.326738
H	5.557450	2.309806	0.914457
H	4.014232	2.314607	1.749990
H	5.854253	1.078236	-1.301445
H	4.650177	2.167644	-1.983609
H	4.439740	0.425976	-2.125478
H	5.008376	-1.464442	-0.506354
H	-1.050878	3.083111	-0.010178
H	-0.594385	2.328451	1.525390
H	3.607927	-4.538823	-0.092745
H	4.681716	-3.658742	-1.184283
H	3.019042	-4.020391	-1.657437
H	1.070897	-2.507062	-0.567196
H	1.513673	-1.549244	0.845674
H	1.580655	-3.307521	0.902673
H	-5.659084	0.260276	-0.908928
H	-4.713126	-0.043868	-2.344870
H	-2.800702	-2.870673	0.325191
H	-3.394625	-2.240424	1.841846
H	-6.115669	-2.038239	-1.490772
H	-4.430520	-2.378213	-1.824560
H	-5.168098	-3.374035	0.347340
H	-5.584770	-1.779345	0.939992

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	C14	1.419993
O1	C12	1.345140
O2	C12	1.206175
O3	C23	1.203600
O4	C24	1.204677
N5	C24	1.388301
N5	C14	1.427339
N5	C23	1.390288
C6	C8	1.523595
C6	C10	1.509877
C6	C9	1.508409
C6	C7	1.488011
C7	C11	1.486205
C7	H25	1.087951
C7	C8	1.518452
C8	H26	1.084157
C8	C12	1.470781
C9	H27	1.092053
C9	H29	1.087547
C9	H28	1.091948
C10	H31	1.091775
C10	H30	1.092161
C10	H32	1.090234
C11	C13	1.335299
C11	H33	1.086934
C13	C15	1.498057
C13	C16	1.497894
C14	H34	1.088085
C14	H35	1.087940
C15	H38	1.093308
C15	H37	1.090089
C15	H36	1.093208
C16	H40	1.087552
C16	H41	1.092795
C16	H39	1.093870
C17	C19	1.483240
C17	C23	1.485485
C17	C18	1.333389
C18	C20	1.483236
C18	C24	1.483594
C19	H42	1.094905
C19	H43	1.092746
C19	C21	1.530254
C20	H45	1.092694
C20	H44	1.095094
C20	C22	1.529802
C21	H47	1.093485
C21	H46	1.090665
C21	C22	1.529045
C22	H48	1.090785
C22	H49	1.093671

Solvation input


CPCM Dielectric	-0.03043549Eh
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	-1094.87819622	Eh
Nuclear Repulsion	2112.39902718	Eh
Electronic Energy	-3207.27722340	Eh
One Electron Energy	-5687.16020654	Eh
Two Electron Energy	2479.88298313	Eh
Potential Energy	-2184.91556559	Eh
Kinetic Energy	1090.03736937	Eh
Virial Ratio	2.00444097
Dispersion correction	-0.024008469	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.58797	-15.70882	-1.12086
y	-16.70665	15.25337	-1.45328
z	-6.06543	4.95217	-1.11326
μ [Debye]			5.45610

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.87819622	Eh
Final Single Point Energy	-1094.90220469
CPCM Dielectric	-0.03043549	Eh
Nuclear Repulsion	2112.39902718	Eh
Dispersion correction	-0.024008469	Eh

Report data

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