Imiprothrin_RR_CONF175_octanol

Title:	Imiprothrin_RR_CONF175_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418625
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_CONF175_octanol
O	0.384093	1.930060	0.881147
O	0.031476	1.050451	-1.144147
O	1.942688	-0.043863	2.674523
O	3.161318	0.843371	-1.628184
N	2.393749	0.720410	0.558231
N	3.504825	-0.991417	-0.285603
C	-2.967347	1.731021	-0.598055
C	-2.739319	0.330096	-0.123622
C	-1.809826	1.443906	0.341168
C	-4.096430	2.544252	-0.010200
C	-2.727364	2.039435	-2.056279
C	-3.594888	-0.330786	0.880862
C	-0.403604	1.441483	-0.089654
C	-4.061137	-1.582966	0.832798
C	-4.900679	-2.128510	1.949017
C	-3.806568	-2.550240	-0.282614
C	1.778328	2.011249	0.649197
C	2.406181	-0.199371	1.572420
C	3.037080	0.238318	-0.589782
C	3.095675	-1.422438	1.025333
C	4.052894	-1.887790	-1.271387
C	3.026881	-2.707075	-1.915439
C	2.173636	-3.362203	-2.449410
H	-2.298966	-0.319519	-0.872504
H	-1.961107	1.778553	1.361396
H	-3.926498	3.608978	-0.181764
H	-5.043496	2.280961	-0.485914
H	-4.213954	2.402649	1.063455
H	-2.362248	3.059900	-2.190209
H	-2.019651	1.363922	-2.530441
H	-3.670258	1.956284	-2.600717
H	-3.853069	0.266660	1.750497
H	-4.449863	-3.029540	2.374273
H	-5.033926	-1.408507	2.756510
H	-5.891579	-2.420432	1.590804
H	-3.208856	-3.395717	0.068157
H	-4.747830	-2.971112	-0.644427
H	-3.293801	-2.115042	-1.137953
H	2.006617	2.569027	-0.258401
H	2.173579	2.552945	1.505512
H	3.942843	-1.706731	1.653278
H	2.394278	-2.261999	0.990903
H	4.792746	-2.528757	-0.788825
H	4.589383	-1.307554	-2.023095
H	1.420070	-3.958690	-2.913383

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	1.415727
O1	C13	1.342248
O2	C13	1.205884
O3	C18	1.205670
O4	C19	1.208223
N5	C17	1.432928
N5	C19	1.401507
N5	C18	1.369208
N6	C20	1.439353
N6	C21	1.440706
N6	C19	1.350392
C7	C11	1.509678
C7	C8	1.496554
C7	C10	1.510545
C7	C9	1.518035
C8	H24	1.084774
C8	C12	1.475721
C8	C9	1.523338
C9	H25	1.084315
C9	C13	1.470739
C10	H27	1.092044
C10	H26	1.091766
C10	H28	1.089311
C11	H29	1.092060
C11	H30	1.087201
C11	H31	1.091960
C12	H32	1.086216
C12	C14	1.337031
C14	C15	1.499465
C14	C16	1.498188
C15	H33	1.093587
C15	H34	1.090048
C15	H35	1.093352
C16	H38	1.088086
C16	H37	1.092710
C16	H36	1.093221
C17	H40	1.087627
C17	H39	1.089480
C18	C20	1.506851
C20	H41	1.092168
C20	H42	1.094535
C21	H43	1.091369
C21	C22	1.462441
C21	H44	1.090669
C22	C23	1.200977
C23	H45	1.067206

Solvation input


CPCM Dielectric	-0.04516422Eh
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	-1071.54699916	Eh
Nuclear Repulsion	1959.68146965	Eh
Electronic Energy	-3031.22846881	Eh
One Electron Energy	-5352.43318086	Eh
Two Electron Energy	2321.20471206	Eh
Potential Energy	-2138.41588215	Eh
Kinetic Energy	1066.86888299	Eh
Virial Ratio	2.00438490
Dispersion correction	-0.020695207	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.23186	32.26967	0.03781
y	-5.07380	3.93579	-1.13802
z	-0.70208	1.36852	0.66645
μ [Debye]			3.35350

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54699916	Eh
Final Single Point Energy	-1071.56769436
CPCM Dielectric	-0.04516422	Eh
Nuclear Repulsion	1959.68146965	Eh
Dispersion correction	-0.020695207	Eh

Report data

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