Imiprothrin_RR_CONF69_octanol

Title:	Imiprothrin_RR_CONF69_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418559
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_CONF69_octanol
O	0.372713	1.555889	1.547390
O	-0.002869	-0.626725	1.241748
O	2.151003	2.611976	-0.707256
O	3.058524	-1.265505	1.516245
N	2.447104	0.818599	0.694049
N	3.570891	-0.561529	-0.610721
C	-2.168349	0.936058	-0.603586
C	-2.775199	-0.034128	0.374701
C	-1.757680	0.959377	0.859343
C	-2.993708	2.102818	-1.084063
C	-1.210800	0.407047	-1.642936
C	-4.182394	0.080854	0.824654
C	-0.404034	0.509152	1.236478
C	-5.167109	-0.763498	0.504737
C	-6.556488	-0.571255	1.033782
C	-4.988907	-1.957802	-0.382042
C	1.738763	1.315784	1.836210
C	2.563128	1.500115	-0.488179
C	3.031100	-0.454404	0.621120
C	3.284620	0.579937	-1.438311
C	4.163651	-1.773139	-1.113649
C	3.219432	-2.589171	-1.875581
C	2.443821	-3.254145	-2.506847
H	-2.400139	-1.048087	0.276919
H	-2.120232	1.815673	1.419957
H	-3.632133	2.515465	-0.303672
H	-2.350392	2.908168	-1.443979
H	-3.638734	1.800531	-1.911938
H	-1.759336	0.127184	-2.544643
H	-0.481464	1.169029	-1.927718
H	-0.664316	-0.476090	-1.313756
H	-4.420061	0.923644	1.467967
H	-7.271748	-0.430106	0.218827
H	-6.892026	-1.452708	1.587263
H	-6.630228	0.289452	1.698712
H	-5.134404	-2.885962	0.177678
H	-5.739546	-1.958880	-1.176623
H	-4.010522	-2.005913	-0.856805
H	2.137837	2.282651	2.133329
H	1.864308	0.613042	2.659350
H	2.635167	0.332813	-2.283652
H	4.190736	1.050908	-1.825850
H	4.559088	-2.349278	-0.276032
H	5.017773	-1.514623	-1.742818
H	1.751144	-3.849507	-3.058539

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	1.340023
O1	C17	1.416743
O2	C13	1.204648
O3	C18	1.205851
O4	C19	1.208257
N5	C17	1.432994
N5	C18	1.369521
N5	C19	1.402464
N6	C21	1.439548
N6	C19	1.349178
N6	C20	1.438680
C7	C11	1.508974
C7	C10	1.507781
C7	C9	1.519656
C7	C8	1.505514
C8	H24	1.085516
C8	C12	1.481849
C8	C9	1.502423
C9	H25	1.085806
C9	C13	1.475565
C10	H26	1.089438
C10	H27	1.091780
C10	H28	1.092160
C11	H31	1.089466
C11	H29	1.091921
C11	H30	1.092542
C12	C14	1.336017
C12	H32	1.086569
C14	C15	1.499073
C14	C16	1.498164
C15	H34	1.093566
C15	H33	1.093468
C15	H35	1.090131
C16	H36	1.093589
C16	H38	1.088555
C16	H37	1.093078
C17	H40	1.089572
C17	H39	1.087369
C18	C20	1.506662
C20	H42	1.092267
C20	H41	1.094286
C21	H43	1.090829
C21	H44	1.091883
C21	C22	1.462189
C22	C23	1.200941
C23	H45	1.067062

Solvation input


CPCM Dielectric	-0.04497261Eh
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	-1071.54618974	Eh
Nuclear Repulsion	1978.52175407	Eh
Electronic Energy	-3050.06794381	Eh
One Electron Energy	-5389.92255345	Eh
Two Electron Energy	2339.85460965	Eh
Potential Energy	-2138.41825402	Eh
Kinetic Energy	1066.87206427	Eh
Virial Ratio	2.00438115
Dispersion correction	-0.022666935	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.51774	32.79525	0.27751
y	-2.08818	2.44950	0.36132
z	-8.63960	7.14583	-1.49377
μ [Debye]			3.96952

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54618974	Eh
Final Single Point Energy	-1071.56885668
CPCM Dielectric	-0.04497261	Eh
Nuclear Repulsion	1978.52175407	Eh
Dispersion correction	-0.022666935	Eh

Report data

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