Imiprothrin_RS_CONF57_octanol

Title:	Imiprothrin_RS_CONF57_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411581
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H22N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
Imiprothrin_RS_CONF57_octanol
O	0.877540	1.105253	-0.418770
O	2.339548	2.337655	-1.554482
O	-1.062733	2.554242	1.904451
O	-2.114204	0.143264	-1.812410
N	-1.346030	1.548316	-0.139738
N	-3.221478	0.432728	0.186221
C	3.353929	-0.023913	1.025638
C	2.888357	-1.011520	0.010899
C	3.142758	0.436887	-0.409341
C	4.801191	-0.098934	1.453184
C	2.446615	0.435565	2.140611
C	1.545133	-1.639944	0.051228
C	2.104237	1.381040	-0.850518
C	0.992113	-2.317274	-0.958004
C	-0.335999	-2.993480	-0.806547
C	1.638038	-2.462771	-2.302091
C	-0.161852	2.004624	-0.784028
C	-1.683023	1.841906	1.156676
C	-2.235432	0.630652	-0.711927
C	-2.960586	1.096044	1.438277
C	-4.254174	-0.558346	0.022834
C	-3.897962	-1.843487	0.621679
C	-3.587644	-2.891732	1.119131
H	3.667857	-1.666306	-0.369344
H	4.059752	0.598169	-0.964499
H	5.163690	0.875306	1.787160
H	4.918858	-0.798521	2.283582
H	5.450274	-0.435760	0.643729
H	2.550396	-0.237592	2.994272
H	2.733975	1.433468	2.477662
H	1.391823	0.468514	1.882827
H	0.998343	-1.578448	0.987303
H	-1.069556	-2.582879	-1.505006
H	-0.262005	-4.061212	-1.031322
H	-0.735174	-2.890211	0.202420
H	1.992613	-3.485608	-2.456901
H	0.917992	-2.262862	-3.098874
H	2.484097	-1.792526	-2.445846
H	0.060058	3.018671	-0.452108
H	-0.315191	2.007251	-1.862626
H	-2.810253	0.391953	2.261931
H	-3.759551	1.787147	1.717376
H	-4.458323	-0.687070	-1.040659
H	-5.175297	-0.182348	0.472158
H	-3.312682	-3.824965	1.557692

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	C13	1.329380
O1	C17	1.422188
O2	C13	1.210805
O3	C18	1.204720
O4	C19	1.209672
N5	C19	1.400194
N5	C17	1.423237
N5	C18	1.371295
N6	C20	1.440728
N6	C19	1.348381
N6	C21	1.440619
C7	C10	1.510957
C7	C9	1.521872
C7	C11	1.509140
C7	C8	1.490577
C8	H24	1.086715
C8	C12	1.483507
C8	C9	1.529446
C9	H25	1.084016
C9	C13	1.471254
C10	H26	1.091828
C10	H28	1.090861
C10	H27	1.092167
C11	H29	1.092084
C11	H30	1.091783
C11	H31	1.086335
C12	H32	1.085816
C12	C14	1.335349
C14	C16	1.498319
C14	C15	1.498024
C15	H33	1.092952
C15	H34	1.093641
C15	H35	1.089963
C16	H38	1.088903
C16	H36	1.093565
C16	H37	1.092380
C17	H40	1.089446
C17	H39	1.089819
C18	C20	1.505914
C20	H41	1.093961
C20	H42	1.092641
C21	H44	1.091666
C21	C22	1.461879
C21	H43	1.090534
C22	C23	1.201072
C23	H45	1.067176

Solvation input


CPCM Dielectric	-0.04213756Eh
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	-1071.54344258	Eh
Nuclear Repulsion	2043.58104824	Eh
Electronic Energy	-3115.12449081	Eh
One Electron Energy	-5519.60749232	Eh
Two Electron Energy	2404.48300150	Eh
Potential Energy	-2138.41918497	Eh
Kinetic Energy	1066.87574240	Eh
Virial Ratio	2.00437511
Dispersion correction	-0.024882786	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.77527	-15.44606	-1.67079
y	-15.71138	14.37515	-1.33623
z	3.68134	-2.31316	1.36817
μ [Debye]			6.45483

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54344258	Eh
Final Single Point Energy	-1071.56832536
CPCM Dielectric	-0.04213756	Eh
Nuclear Repulsion	2043.58104824	Eh
Dispersion correction	-0.024882786	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License