Imiprothrin_RR_CONF321_octanol

Title:	Imiprothrin_RR_CONF321_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460604
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C17H22N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
Imiprothrin_RR_CONF321_octanol
O	0.149446	1.192316	0.779690
O	-0.505382	2.795639	2.178999
O	2.375790	1.777498	-1.632172
O	2.493109	-1.143556	1.861310
N	2.307336	0.580231	0.326370
N	3.452629	-1.221072	-0.231803
C	-2.600576	1.883133	-0.545872
C	-2.544792	0.500502	0.036868
C	-2.154330	1.686296	0.893858
C	-3.937406	2.557345	-0.739277
C	-1.600955	2.257494	-1.612690
C	-3.761725	-0.259358	0.391976
C	-0.778747	1.955985	1.353405
C	-4.044132	-1.517824	0.040317
C	-5.312950	-2.175506	0.493090
C	-3.165465	-2.387278	-0.805947
C	1.508327	1.461825	1.107208
C	2.654968	0.802777	-0.980983
C	2.733975	-0.678607	0.771579
C	3.439561	-0.405689	-1.418630
C	3.961022	-2.568626	-0.214322
C	3.077901	-3.505199	-0.907189
C	2.356002	-4.266922	-1.491037
H	-1.713866	-0.095438	-0.322728
H	-2.884639	2.004089	1.630625
H	-4.399475	2.225410	-1.671619
H	-4.639618	2.353217	0.067845
H	-3.814799	3.640546	-0.799916
H	-2.027441	2.061670	-2.598724
H	-1.361232	3.322145	-1.567706
H	-0.667660	1.701640	-1.551927
H	-4.486427	0.264759	1.008803
H	-5.101334	-3.086767	1.059750
H	-5.916733	-1.522594	1.123661
H	-5.925027	-2.479966	-0.360371
H	-2.816400	-3.253879	-0.236018
H	-3.727266	-2.785875	-1.655486
H	-2.289160	-1.877801	-1.203673
H	1.768683	2.493073	0.868984
H	1.699513	1.279161	2.163857
H	2.939185	-0.895811	-2.258989
H	4.444844	-0.118680	-1.737103
H	4.101000	-2.882396	0.820577
H	4.949094	-2.580465	-0.679092
H	1.706114	-4.939383	-2.004829

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	1.423538
O1	C13	1.331871
O2	C13	1.208864
O3	C18	1.205018
O4	C19	1.209011
N5	C18	1.370966
N5	C17	1.423141
N5	C19	1.401751
N6	C21	1.440372
N6	C19	1.348150
N6	C20	1.439993
C7	C8	1.501455
C7	C9	1.520100
C7	C11	1.509135
C7	C10	1.509663
C8	C9	1.514265
C8	C12	1.477977
C8	H24	1.083924
C9	H25	1.084974
C9	C13	1.475176
C10	H28	1.091803
C10	H26	1.092223
C10	H27	1.089135
C11	H30	1.092233
C11	H29	1.092017
C11	H31	1.087982
C12	H32	1.086447
C12	C14	1.336845
C14	C15	1.499149
C14	C16	1.498055
C15	H33	1.093747
C15	H34	1.090169
C15	H35	1.093494
C16	H36	1.094378
C16	H38	1.088882
C16	H37	1.093717
C17	H39	1.089958
C17	H40	1.089232
C18	C20	1.505826
C20	H42	1.092883
C20	H41	1.093983
C21	H44	1.091988
C21	H43	1.090441
C21	C22	1.461895
C22	C23	1.200932
C23	H45	1.067024

Solvation input


CPCM Dielectric	-0.04253747Eh
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	-1071.54772530	Eh
Nuclear Repulsion	1949.28337451	Eh
Electronic Energy	-3020.83109981	Eh
One Electron Energy	-5330.51506126	Eh
Two Electron Energy	2309.68396145	Eh
Potential Energy	-2138.40875682	Eh
Kinetic Energy	1066.86103152	Eh
Virial Ratio	2.00439297
Dispersion correction	-0.020963514	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.22122	29.01324	0.79202
y	-5.03507	3.32538	-1.70969
z	-9.16420	7.24341	-1.92079
μ [Debye]			6.83918

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.5477253	Eh
Final Single Point Energy	-1071.56868882
CPCM Dielectric	-0.04253747	Eh
Nuclear Repulsion	1949.28337451	Eh
Dispersion correction	-0.020963514	Eh

Report data

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