Imiprothrin_RR_CONF15_octanol

Title:	Imiprothrin_RR_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411817
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_CONF15_octanol
O	0.333768	1.911973	0.971615
O	0.169673	-0.184837	1.728374
O	3.299893	-0.356252	2.136543
O	2.008634	1.996384	-1.548394
N	2.483920	1.053305	0.508638
N	3.327318	0.121629	-1.310322
C	-2.097049	0.263875	-0.615971
C	-2.603326	-0.339285	0.670454
C	-1.727155	0.882577	0.718294
C	-3.040332	1.052162	-1.490397
C	-1.049624	-0.486507	-1.401351
C	-4.021884	-0.248004	1.069863
C	-0.337018	0.776584	1.208707
C	-4.797599	-1.278791	1.419509
C	-6.240259	-1.075643	1.770723
C	-4.318354	-2.703711	1.453563
C	1.710567	1.961143	1.302839
C	3.159259	-0.044343	0.982251
C	2.551995	1.143032	-0.884937
C	3.697561	-0.758150	-0.231249
C	3.417961	-0.268199	-2.694957
C	2.402362	-1.254233	-3.064855
C	1.564455	-2.068443	-3.343636
H	-2.103497	-1.262766	0.945720
H	-2.201817	1.836567	0.928611
H	-2.483419	1.728361	-2.142008
H	-3.619187	0.381717	-2.129365
H	-3.745682	1.655617	-0.920380
H	-0.425689	0.205038	-1.971326
H	-0.395566	-1.093288	-0.775419
H	-1.527504	-1.159580	-2.116395
H	-4.464889	0.743752	1.062984
H	-6.546001	-0.033161	1.679213
H	-6.888334	-1.673554	1.123641
H	-6.446080	-1.400165	2.794462
H	-4.340714	-3.153011	0.456814
H	-3.298029	-2.801953	1.825688
H	-4.956051	-3.318478	2.090228
H	2.012569	2.987238	1.107872
H	1.884974	1.733890	2.354267
H	4.778059	-0.896990	-0.157844
H	3.227025	-1.743055	-0.316236
H	4.413401	-0.674981	-2.882685
H	3.321946	0.618866	-3.321829
H	0.815061	-2.783253	-3.601235

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	1.416934
O1	C13	1.339879
O2	C13	1.204624
O3	C18	1.203933
O4	C19	1.209804
N5	C18	1.373034
N5	C19	1.398119
N5	C17	1.432829
N6	C19	1.351052
N6	C21	1.441317
N6	C20	1.440656
C7	C8	1.508313
C7	C9	1.516534
C7	C10	1.508576
C7	C11	1.508971
C8	C9	1.504298
C8	C12	1.476539
C8	H24	1.085549
C9	H25	1.086110
C9	C13	1.477911
C10	H26	1.091785
C10	H28	1.089310
C10	H27	1.092177
C11	H29	1.091971
C11	H31	1.092101
C11	H30	1.089847
C12	H32	1.086223
C12	C14	1.336603
C14	C16	1.503739
C14	C15	1.498629
C15	H35	1.093489
C15	H34	1.093716
C15	H33	1.090239
C16	H38	1.090843
C16	H37	1.090501
C16	H36	1.093563
C17	H40	1.089753
C17	H39	1.087239
C18	C20	1.507273
C20	H41	1.091852
C20	H42	1.094836
C21	C22	1.463055
C21	H43	1.091611
C21	H44	1.090446
C22	C23	1.201143
C23	H45	1.067193

Solvation input


CPCM Dielectric	-0.04350256Eh
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	-1071.54601783	Eh
Nuclear Repulsion	1997.76692922	Eh
Electronic Energy	-3069.31294704	Eh
One Electron Energy	-5428.36062574	Eh
Two Electron Energy	2359.04767870	Eh
Potential Energy	-2138.40787624	Eh
Kinetic Energy	1066.86185841	Eh
Virial Ratio	2.00439060
Dispersion correction	-0.023641257	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.84886	31.11546	0.26659
y	-9.86113	9.41652	-0.44461
z	-3.66107	2.27200	-1.38906
μ [Debye]			3.76859

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54601783	Eh
Final Single Point Energy	-1071.56965908
CPCM Dielectric	-0.04350256	Eh
Nuclear Repulsion	1997.76692922	Eh
Dispersion correction	-0.023641257	Eh

Report data

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