Imiprothrin_RR_CONF24_octanol

Title:	Imiprothrin_RR_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418604
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_CONF24_octanol
O	0.333857	1.345848	1.309087
O	-0.270304	-0.764943	0.886550
O	2.183625	2.382622	-0.935424
O	2.726323	-1.712336	0.991858
N	2.291788	0.466309	0.322512
N	3.068225	-0.975695	-1.159868
C	-2.484096	0.987819	-0.655933
C	-3.070567	0.125845	0.426533
C	-1.882926	1.001965	0.740043
C	-3.199919	2.244802	-1.084902
C	-1.745355	0.312912	-1.785350
C	-4.370517	0.422805	1.061961
C	-0.559114	0.401630	0.983602
C	-5.393519	-0.424562	1.213844
C	-6.656829	0.014211	1.892187
C	-5.404659	-1.845888	0.740701
C	1.679745	0.955930	1.520971
C	2.458406	1.215183	-0.811701
C	2.702260	-0.860782	0.135393
C	3.038559	0.288958	-1.848014
C	3.762994	-2.127367	-1.676596
C	5.216371	-1.996494	-1.584859
C	6.409346	-1.877911	-1.510283
H	-2.829870	-0.926700	0.322715
H	-2.073465	1.909027	1.304623
H	-3.671922	2.770459	-0.255764
H	-2.501999	2.939129	-1.557183
H	-3.977528	2.011156	-1.815263
H	-1.311275	-0.645005	-1.503290
H	-2.430100	0.124606	-2.614682
H	-0.940917	0.948985	-2.163104
H	-4.494280	1.432056	1.444589
H	-7.517904	-0.090380	1.226360
H	-6.868233	-0.605630	2.767789
H	-6.610914	1.052839	2.220192
H	-5.613300	-2.527160	1.569774
H	-6.203999	-1.998714	0.010409
H	-4.473657	-2.165203	0.276201
H	2.185089	1.858009	1.857579
H	1.764623	0.192989	2.294171
H	2.407977	0.263375	-2.739653
H	4.036472	0.630003	-2.140340
H	3.471214	-2.275292	-2.717986
H	3.433257	-3.013874	-1.133917
H	7.469673	-1.778286	-1.443102

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	1.417161
O1	C13	1.339733
O2	C13	1.205704
O3	C18	1.205706
O4	C19	1.207996
N5	C17	1.432002
N5	C18	1.369311
N5	C19	1.401667
N6	C19	1.350865
N6	C21	1.440854
N6	C20	1.440060
C7	C11	1.508914
C7	C9	1.519985
C7	C10	1.508782
C7	C8	1.502891
C8	H24	1.084695
C8	C9	1.508763
C8	C12	1.477100
C9	H25	1.085273
C9	C13	1.473839
C10	H27	1.091894
C10	H26	1.089299
C10	H28	1.092105
C11	H29	1.088847
C11	H30	1.091845
C11	H31	1.092889
C12	H32	1.086420
C12	C14	1.337024
C14	C16	1.498051
C14	C15	1.499541
C15	H33	1.093488
C15	H34	1.093423
C15	H35	1.090158
C16	H36	1.093172
C16	H37	1.093447
C16	H38	1.088341
C17	H39	1.087393
C17	H40	1.089551
C18	C20	1.506126
C20	H41	1.092386
C20	H42	1.094348
C21	C22	1.462138
C21	H43	1.091563
C21	H44	1.090469
C22	C23	1.201171
C23	H45	1.067114

Solvation input


CPCM Dielectric	-0.04393514Eh
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	-1071.54757048	Eh
Nuclear Repulsion	1949.79642837	Eh
Electronic Energy	-3021.34399884	Eh
One Electron Energy	-5332.25239049	Eh
Two Electron Energy	2310.90839165	Eh
Potential Energy	-2138.41790216	Eh
Kinetic Energy	1066.87033169	Eh
Virial Ratio	2.00438407
Dispersion correction	-0.021596872	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.60366	34.53266	-0.07100
y	0.17757	0.12728	0.30485
z	-3.97981	2.53450	-1.44531
μ [Debye]			3.75886

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54757048	Eh
Final Single Point Energy	-1071.56916735
CPCM Dielectric	-0.04393514	Eh
Nuclear Repulsion	1949.79642837	Eh
Dispersion correction	-0.021596872	Eh

Report data

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