Imiprothrin_RS_CONF8_octanol

Title:	Imiprothrin_RS_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411576
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_RS_CONF8_octanol
O	0.788016	1.845332	-1.065593
O	1.190972	1.276135	1.057194
O	-1.562663	2.422973	1.997851
O	-1.626354	0.203616	-1.986330
N	-1.370125	1.560023	-0.129288
N	-2.553254	-0.292977	0.063544
C	3.916666	0.186760	0.109843
C	2.970813	-0.868567	-0.352471
C	2.701972	0.611506	-0.686969
C	5.220898	0.302145	-0.646415
C	4.071365	0.521170	1.573475
C	2.079633	-1.629923	0.549135
C	1.523200	1.264482	-0.102331
C	1.157776	-2.501346	0.125698
C	0.289303	-3.245100	1.092378
C	0.890313	-2.771555	-1.327744
C	-0.427588	2.474950	-0.702050
C	-1.796906	1.575332	1.175201
C	-1.846183	0.439272	-0.819100
C	-2.639618	0.338286	1.353644
C	-3.248685	-1.508914	-0.265690
C	-4.688483	-1.311927	-0.422901
C	-5.872947	-1.153053	-0.540069
H	3.292166	-1.417342	-1.232845
H	2.884927	0.882834	-1.720230
H	5.624107	1.314662	-0.578674
H	5.965546	-0.380427	-0.231865
H	5.105056	0.060513	-1.703867
H	3.175276	0.370730	2.167134
H	4.859018	-0.101568	2.002245
H	4.376076	1.562099	1.697966
H	2.190159	-1.479121	1.617951
H	0.490517	-2.969546	2.126940
H	-0.768942	-3.055252	0.892464
H	0.427704	-4.324846	0.995583
H	0.400904	-3.736050	-1.468719
H	0.227535	-2.012293	-1.752296
H	1.796835	-2.772374	-1.934170
H	-0.264192	3.286277	0.006832
H	-0.817592	2.889532	-1.627917
H	-2.233239	-0.289706	2.150721
H	-3.664593	0.612524	1.619251
H	-3.065419	-2.246488	0.519015
H	-2.827308	-1.920294	-1.183668
H	-6.925080	-1.012306	-0.647783

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	C13	1.343784
O1	C17	1.416431
O2	C13	1.206238
O3	C18	1.204208
O4	C19	1.210902
N5	C17	1.433012
N5	C19	1.399484
N5	C18	1.372614
N6	C21	1.438931
N6	C20	1.438857
N6	C19	1.347293
C7	C11	1.509298
C7	C10	1.512039
C7	C9	1.513539
C7	C8	1.490667
C8	H24	1.086039
C8	C12	1.478769
C8	C9	1.541032
C9	C13	1.468905
C9	H25	1.083845
C10	H26	1.091951
C10	H27	1.091905
C10	H28	1.090876
C11	H31	1.091733
C11	H29	1.085375
C11	H30	1.091807
C12	H32	1.085046
C12	C14	1.337347
C14	C16	1.502346
C14	C15	1.497293
C15	H35	1.092875
C15	H34	1.093568
C15	H33	1.089374
C16	H38	1.090658
C16	H37	1.093617
C16	H36	1.090709
C17	H39	1.089708
C17	H40	1.086835
C18	C20	1.507411
C20	H41	1.093092
C20	H42	1.093767
C21	C22	1.461690
C21	H43	1.092412
C21	H44	1.090631
C22	C23	1.200802
C23	H45	1.066956

Solvation input


CPCM Dielectric	-0.04267518Eh
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	-1071.54239102	Eh
Nuclear Repulsion	2048.62709485	Eh
Electronic Energy	-3120.16948587	Eh
One Electron Energy	-5529.95349874	Eh
Two Electron Energy	2409.78401287	Eh
Potential Energy	-2138.40684868	Eh
Kinetic Energy	1066.86445766	Eh
Virial Ratio	2.00438475
Dispersion correction	-0.024698725	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.10358	-19.46645	-0.36287
y	-15.96553	14.59028	-1.37524
z	1.46326	-1.69561	-0.23235
μ [Debye]			3.66315

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54239102	Eh
Final Single Point Energy	-1071.56708975
CPCM Dielectric	-0.04267518	Eh
Nuclear Repulsion	2048.62709485	Eh
Dispersion correction	-0.024698725	Eh

Report data

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