Imiprothrin_RR_CONF232_octanol

Title:	Imiprothrin_RR_CONF232_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460575
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_CONF232_octanol
O	0.375093	1.015749	0.701390
O	-0.730247	2.305247	-0.764282
O	1.583246	0.136553	-2.182789
O	3.722469	0.207418	1.836246
N	2.483831	0.477342	-0.102143
N	4.060608	-1.063871	-0.053860
C	-3.091315	1.433692	1.187519
C	-3.230323	0.829022	-0.178387
C	-1.914870	0.702999	0.557896
C	-3.730951	0.752326	2.371988
C	-3.078790	2.937542	1.307612
C	-4.032774	-0.384581	-0.437245
C	-0.732431	1.435265	0.069768
C	-4.999767	-0.512412	-1.352208
C	-5.728633	-1.811431	-1.523297
C	-5.447054	0.575987	-2.280622
C	1.636699	1.545018	0.325017
C	2.373538	-0.145116	-1.317487
C	3.468089	-0.114088	0.698501
C	3.417573	-1.230529	-1.331917
C	5.054816	-1.974793	0.451412
C	4.488329	-3.255970	0.870423
C	4.025774	-4.308905	1.216229
H	-3.213961	1.558185	-0.981243
H	-1.693373	-0.261843	1.001992
H	-3.683935	-0.334457	2.313949
H	-3.237971	1.053293	3.298515
H	-4.783174	1.033874	2.451740
H	-4.096339	3.301021	1.465202
H	-2.481090	3.258445	2.163699
H	-2.691765	3.437026	0.421537
H	-3.802079	-1.250385	0.177256
H	-6.798047	-1.691479	-1.329170
H	-5.642348	-2.177252	-2.550269
H	-5.351620	-2.588320	-0.857884
H	-4.991932	1.544146	-2.078118
H	-5.223983	0.314498	-3.319212
H	-6.531244	0.705053	-2.223808
H	1.543772	2.280086	-0.471771
H	2.082034	2.020103	1.196209
H	2.940608	-2.209891	-1.435661
H	4.108726	-1.094412	-2.167054
H	5.571306	-1.505499	1.289478
H	5.807501	-2.141410	-0.321967
H	3.615466	-5.244410	1.525318

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	1.418955
O1	C13	1.342218
O2	C13	1.205202
O3	C18	1.205258
O4	C19	1.209355
N5	C18	1.369920
N5	C17	1.428296
N5	C19	1.399851
N6	C21	1.439975
N6	C20	1.440381
N6	C19	1.348782
C7	C9	1.521302
C7	C10	1.508761
C7	C11	1.508690
C7	C8	1.500216
C8	C9	1.512749
C8	H24	1.084677
C8	C12	1.477758
C9	C13	1.473989
C9	H25	1.084990
C10	H27	1.091816
C10	H28	1.092155
C10	H26	1.089347
C11	H30	1.092295
C11	H29	1.091951
C11	H31	1.088302
C12	C14	1.337376
C12	H32	1.086484
C14	C16	1.498876
C14	C15	1.499322
C15	H34	1.093591
C15	H33	1.093490
C15	H35	1.090170
C16	H37	1.093986
C16	H38	1.093322
C16	H36	1.088796
C17	H40	1.087660
C17	H39	1.088040
C18	C20	1.506100
C20	H41	1.094262
C20	H42	1.092554
C21	H43	1.090575
C21	C22	1.462153
C21	H44	1.091976
C22	C23	1.200921
C23	H45	1.067267

Solvation input


CPCM Dielectric	-0.04294599Eh
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	-1071.54807737	Eh
Nuclear Repulsion	1898.39971484	Eh
Electronic Energy	-2969.94779220	Eh
One Electron Energy	-5229.42799158	Eh
Two Electron Energy	2259.48019937	Eh
Potential Energy	-2138.40812180	Eh
Kinetic Energy	1066.86004443	Eh
Virial Ratio	2.00439423
Dispersion correction	-0.019847894	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.64555	36.29419	0.64863
y	-0.46840	-1.07479	-1.54319
z	-0.31127	0.33174	0.02047
μ [Debye]			4.25521

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54807737	Eh
Final Single Point Energy	-1071.56792526
CPCM Dielectric	-0.04294599	Eh
Nuclear Repulsion	1898.39971484	Eh
Dispersion correction	-0.019847894	Eh

Report data

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