Imiprothrin_RR_CONF113_octanol

Title:	Imiprothrin_RR_CONF113_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411840
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_RR_CONF113_octanol
O	0.504926	1.879455	1.240400
O	0.301975	1.734802	-0.981729
O	3.456778	1.716909	-1.319924
O	1.791578	-0.618979	2.220286
N	2.532574	0.863434	0.608707
N	2.997190	-1.289970	0.376318
C	-2.777483	1.725655	-0.413145
C	-2.312631	0.302746	-0.423918
C	-1.588276	1.326968	0.438561
C	-4.029404	2.083023	0.352025
C	-2.598078	2.551769	-1.662678
C	-3.049450	-0.787674	0.246789
C	-0.195876	1.671717	0.115508
C	-3.461428	-1.930021	-0.312706
C	-4.202918	-2.954127	0.492800
C	-3.260352	-2.294587	-1.751575
C	1.909200	2.035817	1.147902
C	3.171038	0.791558	-0.604911
C	2.377388	-0.398814	1.186251
C	3.449515	-0.668958	-0.843190
C	2.705181	-2.701567	0.450307
C	1.461520	-3.037634	-0.243230
C	0.438034	-3.275312	-0.825991
H	-1.772048	0.024903	-1.323043
H	-1.791958	1.262700	1.501695
H	-4.115784	1.550469	1.298372
H	-4.048177	3.151653	0.574368
H	-4.917929	1.852933	-0.239702
H	-3.508055	2.499239	-2.264056
H	-2.427605	3.602590	-1.419298
H	-1.776220	2.214295	-2.289426
H	-3.274817	-0.632632	1.298085
H	-4.348440	-2.640829	1.526769
H	-5.186702	-3.158011	0.061162
H	-3.667654	-3.907589	0.503131
H	-2.635596	-1.593568	-2.301971
H	-2.812440	-3.287351	-1.843931
H	-4.223689	-2.347575	-2.266740
H	2.188594	2.890237	0.531678
H	2.241992	2.211346	2.167902
H	2.884170	-1.007764	-1.717785
H	4.510956	-0.841265	-1.031211
H	2.646508	-3.003284	1.496381
H	3.538336	-3.254840	0.014675
H	-0.468163	-3.488426	-1.348174

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	C17	1.415977
O1	C13	1.341514
O2	C13	1.206551
O3	C18	1.203813
O4	C19	1.208666
N5	C19	1.396750
N5	C17	1.433111
N5	C18	1.373197
N6	C19	1.354365
N6	C21	1.443381
N6	C20	1.441337
C7	C8	1.496955
C7	C11	1.508636
C7	C10	1.510134
C7	C9	1.516103
C8	H24	1.085289
C8	C12	1.477080
C8	C9	1.522364
C9	C13	1.470372
C9	H25	1.084376
C10	H28	1.092043
C10	H27	1.091677
C10	H26	1.089334
C11	H30	1.092025
C11	H31	1.087268
C11	H29	1.092004
C12	H32	1.086302
C12	C14	1.337055
C14	C16	1.497893
C14	C15	1.499147
C15	H34	1.093486
C15	H35	1.093483
C15	H33	1.090149
C16	H36	1.088432
C16	H37	1.093039
C16	H38	1.093719
C17	H39	1.089875
C17	H40	1.087180
C18	C20	1.505800
C20	H41	1.095135
C20	H42	1.091649
C21	C22	1.463088
C21	H44	1.090887
C21	H43	1.090297
C22	C23	1.201509
C23	H45	1.067373

Solvation input


CPCM Dielectric	-0.04373241Eh
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	-1071.54540390	Eh
Nuclear Repulsion	2016.65157363	Eh
Electronic Energy	-3088.19697753	Eh
One Electron Energy	-5466.20204582	Eh
Two Electron Energy	2378.00506828	Eh
Potential Energy	-2138.42708378	Eh
Kinetic Energy	1066.88167988	Eh
Virial Ratio	2.00437136
Dispersion correction	-0.022971656	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.63793	30.41500	-0.22293
y	-7.00048	5.60153	-1.39895
z	-6.18007	6.12578	-0.05429
μ [Debye]			3.60335

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.5454039	Eh
Final Single Point Energy	-1071.56837556
CPCM Dielectric	-0.04373241	Eh
Nuclear Repulsion	2016.65157363	Eh
Dispersion correction	-0.022971656	Eh

Report data

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