Tetramethrin_RR_CONF205_water

Title:	Tetramethrin_RR_CONF205_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406768
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_RR_CONF205_water
O	-0.631116	0.878942	1.300744
O	-1.383209	2.945301	0.864131
O	1.617945	2.383075	-0.582874
O	2.155710	-1.044284	2.344246
N	1.691883	0.883250	1.164865
C	-2.347107	0.309523	-1.272597
C	-2.857173	-0.377731	-0.038954
C	-2.584725	1.109499	-0.000708
C	-0.942362	0.003568	-1.733668
C	-3.291122	0.595613	-2.415020
C	-4.255269	-0.843101	0.085280
C	-1.487176	1.745998	0.749484
C	-4.653490	-2.080067	0.399263
C	0.567638	1.355074	1.902892
C	-6.111514	-2.410994	0.510406
C	-3.733049	-3.231836	0.665796
C	3.116605	0.480058	-0.601454
C	3.269626	-0.530328	0.256479
C	3.878000	0.651154	-1.862046
C	4.214244	-1.660539	0.084799
C	5.089476	-0.282815	-1.853615
C	4.728230	-1.681370	-1.355800
C	2.074342	1.390446	-0.072139
C	2.338775	-0.327694	1.392589
H	-2.115403	-0.993604	0.456604
H	-3.456813	1.753641	-0.045875
H	-0.479102	0.879349	-2.192188
H	-0.292222	-0.349357	-0.935010
H	-0.973479	-0.781332	-2.491715
H	-2.907879	1.410393	-3.031940
H	-3.390904	-0.283549	-3.054639
H	-4.288243	0.878565	-2.080377
H	-5.023425	-0.096166	-0.094481
H	0.613101	0.953191	2.911754
H	0.588795	2.440468	1.956234
H	-6.746003	-1.543668	0.329164
H	-6.392691	-3.190902	-0.201843
H	-6.349237	-2.801466	1.503368
H	-3.984349	-4.074823	0.017339
H	-2.681400	-2.999967	0.510064
H	-3.849104	-3.590038	1.691860
H	3.223542	0.429812	-2.711070
H	4.186667	1.691995	-1.981250
H	5.043164	-1.544791	0.790173
H	3.729022	-2.604850	0.341538
H	5.512438	-0.339951	-2.857080
H	5.864587	0.141129	-1.209233
H	5.595638	-2.338720	-1.423471
H	3.958860	-2.108010	-2.005166

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	1.423480
O1	C12	1.337353
O2	C12	1.209248
O3	C23	1.206010
O4	C24	1.205266
N5	C23	1.390576
N5	C14	1.425212
N5	C24	1.391658
C6	C7	1.501453
C6	C8	1.521225
C6	C10	1.509352
C6	C9	1.509802
C7	C8	1.512463
C7	H25	1.084020
C7	C11	1.478741
C8	C12	1.473951
C8	H26	1.085125
C9	H29	1.091637
C9	H28	1.088620
C9	H27	1.091716
C10	H30	1.091482
C10	H32	1.089173
C10	H31	1.091785
C11	C13	1.336881
C11	H33	1.086411
C13	C15	1.499233
C13	C16	1.498273
C14	H34	1.086913
C14	H35	1.086910
C15	H38	1.093140
C15	H37	1.092985
C15	H36	1.089807
C16	H41	1.092971
C16	H40	1.088109
C16	H39	1.092829
C17	C19	1.482595
C17	C23	1.481652
C17	C18	1.334295
C18	C20	1.482955
C18	C24	1.482663
C19	H42	1.094600
C19	H43	1.092170
C19	C21	1.529720
C20	H44	1.094559
C20	H45	1.092281
C20	C22	1.529687
C21	H47	1.093505
C21	H46	1.090460
C21	C22	1.527833
C22	H49	1.093448
C22	H48	1.090452

Solvation input


CPCM Dielectric	-0.04135312Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1094.86843942	Eh
Nuclear Repulsion	2126.48755653	Eh
Electronic Energy	-3221.35599595	Eh
One Electron Energy	-5714.76348119	Eh
Two Electron Energy	2493.40748524	Eh
Potential Energy	-2184.90357211	Eh
Kinetic Energy	1090.03513269	Eh
Virial Ratio	2.00443408
Dispersion correction	-0.024573263	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.76422	14.99730	1.23308
y	-18.24785	16.10563	-2.14222
z	-14.85305	13.64503	-1.20802
μ [Debye]			6.99291

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.86843942	Eh
Final Single Point Energy	-1094.89301269
CPCM Dielectric	-0.04135312	Eh
Nuclear Repulsion	2126.48755653	Eh
Dispersion correction	-0.024573263	Eh

Report data

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