Imiprothrin_RS_CONF157_octanol

Title:	Imiprothrin_RS_CONF157_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411600
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_CONF157_octanol
O	0.155551	0.128333	0.058768
O	2.054529	1.248145	0.384818
O	-2.530117	-0.006685	2.204457
O	-2.029476	1.829068	-1.934918
N	-1.952314	1.010665	0.227781
N	-3.865839	0.936235	-0.867299
C	3.392108	-1.086812	-1.201805
C	3.415184	-1.516178	0.222459
C	2.104263	-1.025676	-0.396886
C	3.418674	-2.170120	-2.254425
C	4.101561	0.171059	-1.638224
C	4.135699	-0.755323	1.274232
C	1.491649	0.233270	0.050502
C	3.771895	-0.688688	2.556877
C	4.581649	0.073447	3.560097
C	2.529623	-1.328373	3.094214
C	-0.576047	1.273418	0.478458
C	-2.805798	0.385450	1.099253
C	-2.578040	1.312619	-0.989064
C	-4.136596	0.303117	0.396852
C	-4.837103	1.029648	-1.926166
C	-5.152051	-0.272169	-2.510526
C	-5.427511	-1.344943	-2.974646
H	3.401671	-2.592481	0.376902
H	1.383981	-1.802851	-0.624081
H	2.907973	-3.075150	-1.922423
H	2.936619	-1.835058	-3.175077
H	4.447763	-2.442265	-2.498332
H	3.612898	0.603230	-2.513651
H	4.151240	0.941322	-0.873958
H	5.126973	-0.071757	-1.924850
H	5.043831	-0.243150	0.968708
H	5.451363	0.552468	3.110183
H	3.979517	0.850621	4.038551
H	4.934292	-0.580588	4.362135
H	2.020989	-1.961671	2.369325
H	2.754930	-1.940024	3.971678
H	1.818984	-0.566079	3.426714
H	-0.433275	1.453498	1.544239
H	-0.274381	2.161204	-0.075779
H	-4.441488	-0.741456	0.285753
H	-4.907418	0.827442	0.967554
H	-4.455136	1.701985	-2.694988
H	-5.751077	1.485806	-1.538578
H	-5.669116	-2.295660	-3.394982

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	1.340238
O1	C17	1.422180
O2	C13	1.207714
O3	C18	1.204677
O4	C19	1.209248
N5	C17	1.423372
N5	C19	1.401221
N5	C18	1.370690
N6	C19	1.347189
N6	C21	1.439889
N6	C20	1.439523
C7	C9	1.519927
C7	C10	1.510719
C7	C8	1.487755
C7	C11	1.508650
C8	C9	1.530586
C8	H24	1.087411
C8	C12	1.484678
C9	C13	1.469829
C9	H25	1.083709
C10	H28	1.092052
C10	H27	1.091899
C10	H26	1.090926
C11	H30	1.086221
C11	H31	1.092055
C11	H29	1.091758
C12	C14	1.334905
C12	H32	1.086448
C14	C15	1.497665
C14	C16	1.497053
C15	H35	1.093336
C15	H34	1.093380
C15	H33	1.090085
C16	H36	1.088687
C16	H37	1.093080
C16	H38	1.093918
C17	H39	1.090276
C17	H40	1.089195
C18	C20	1.507040
C20	H42	1.093062
C20	H41	1.093817
C21	H43	1.090423
C21	H44	1.092544
C21	C22	1.461300
C22	C23	1.200887
C23	H45	1.067201

Solvation input


CPCM Dielectric	-0.04133092Eh
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	-1071.54561126	Eh
Nuclear Repulsion	1930.04177062	Eh
Electronic Energy	-3001.58738188	Eh
One Electron Energy	-5292.81205828	Eh
Two Electron Energy	2291.22467639	Eh
Potential Energy	-2138.41468670	Eh
Kinetic Energy	1066.86907544	Eh
Virial Ratio	2.00438342
Dispersion correction	-0.021029144	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.34402	-28.14959	-1.80557
y	-9.17245	8.23528	-0.93716
z	4.40483	-4.64734	-0.24251
μ [Debye]			5.20739

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54561126	Eh
Final Single Point Energy	-1071.56664041
CPCM Dielectric	-0.04133092	Eh
Nuclear Repulsion	1930.04177062	Eh
Dispersion correction	-0.021029144	Eh

Report data

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