Imiprothrin_RR_CONF56_octanol

Title:	Imiprothrin_RR_CONF56_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418564
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_CONF56_octanol
O	0.172293	1.413303	0.965573
O	-0.178274	-0.738629	1.462761
O	2.919935	-1.253759	1.751005
O	1.801056	1.644303	-1.588769
N	2.212235	0.412521	0.326265
N	2.797815	-0.432079	-1.626712
C	-2.436659	0.122087	-0.738236
C	-2.978129	-0.501705	0.509371
C	-1.972322	0.612189	0.624949
C	-3.300642	1.082480	-1.517314
C	-1.493877	-0.674085	-1.606857
C	-4.385534	-0.298041	0.942860
C	-0.597834	0.322788	1.073951
C	-4.795279	-0.238394	2.212208
C	-6.242687	-0.062975	2.556414
C	-3.868483	-0.347593	3.383302
C	1.555937	1.292937	1.246195
C	2.787838	-0.791500	0.647016
C	2.234397	0.649205	-1.053414
C	3.239148	-1.398523	-0.656692
C	3.053870	-0.557840	-3.037576
C	4.471821	-0.417027	-3.364643
C	5.639052	-0.321870	-3.629456
H	-2.569753	-1.485786	0.729350
H	-2.339160	1.594579	0.904713
H	-2.681682	1.774751	-2.091304
H	-3.936234	0.545852	-2.225517
H	-3.949216	1.678133	-0.874601
H	-2.059787	-1.250378	-2.342136
H	-0.819468	-0.014098	-2.157733
H	-0.885604	-1.381918	-1.043982
H	-5.132671	-0.226912	0.156829
H	-6.612863	-0.908285	3.142993
H	-6.394559	0.828217	3.171183
H	-6.869327	0.029981	1.669188
H	-2.823054	-0.455381	3.098281
H	-3.952361	0.530655	4.029265
H	-4.133115	-1.208930	4.002936
H	1.951737	2.301439	1.154482
H	1.737207	0.931437	2.258156
H	4.325693	-1.526941	-0.657223
H	2.776840	-2.377863	-0.804880
H	2.471342	0.195295	-3.569153
H	2.696475	-1.531267	-3.383325
H	6.675582	-0.235936	-3.868502

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	1.416936
O1	C13	1.339427
O2	C13	1.205740
O3	C18	1.204128
O4	C19	1.210210
N5	C19	1.400009
N5	C17	1.432526
N5	C18	1.372540
N6	C21	1.439416
N6	C20	1.438655
N6	C19	1.347325
C7	C9	1.521211
C7	C10	1.508570
C7	C11	1.509049
C7	C8	1.496272
C8	C12	1.486668
C8	H24	1.087923
C8	C9	1.505246
C9	H25	1.085324
C9	C13	1.474643
C10	H26	1.091703
C10	H28	1.090198
C10	H27	1.092473
C11	H31	1.089886
C11	H29	1.092247
C11	H30	1.092646
C12	C14	1.335175
C12	H32	1.086792
C14	C15	1.498079
C14	C16	1.497443
C15	H34	1.093265
C15	H35	1.090178
C15	H33	1.093460
C16	H38	1.093562
C16	H36	1.088934
C16	H37	1.093446
C17	H40	1.089773
C17	H39	1.087265
C18	C20	1.507253
C20	H42	1.093067
C20	H41	1.094108
C21	C22	1.461980
C21	H44	1.093084
C21	H43	1.090470
C22	C23	1.200670
C23	H45	1.067203

Solvation input


CPCM Dielectric	-0.04172675Eh
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	-1071.54508843	Eh
Nuclear Repulsion	1979.22219255	Eh
Electronic Energy	-3050.76728099	Eh
One Electron Energy	-5390.98606999	Eh
Two Electron Energy	2340.21878901	Eh
Potential Energy	-2138.41370529	Eh
Kinetic Energy	1066.86861686	Eh
Virial Ratio	2.00438336
Dispersion correction	-0.023108301	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.65363	30.64583	-0.00780
y	-1.79533	1.55694	-0.23840
z	1.53484	-2.74221	-1.20737
μ [Debye]			3.12820

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54508843	Eh
Final Single Point Energy	-1071.56819673
CPCM Dielectric	-0.04172675	Eh
Nuclear Repulsion	1979.22219255	Eh
Dispersion correction	-0.023108301	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License