Imiprothrin_RS_CONF155_octanol

Title:	Imiprothrin_RS_CONF155_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460762
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_RS_CONF155_octanol
O	0.182209	0.185464	-0.026799
O	2.068042	1.244414	0.512528
O	-2.473476	-0.068936	2.165584
O	-2.059729	1.901353	-1.921513
N	-1.938873	1.018493	0.213963
N	-3.871177	0.962906	-0.850076
C	3.475158	-0.954871	-1.204595
C	3.424798	-1.496967	0.179167
C	2.146586	-0.949796	-0.464078
C	3.548503	-1.951049	-2.337927
C	4.208340	0.328859	-1.504216
C	4.081924	-0.826987	1.328197
C	1.517265	0.272992	0.052302
C	3.670696	-0.928504	2.594164
C	4.395161	-0.243965	3.711809
C	2.434369	-1.681232	2.985636
C	-0.563621	1.295466	0.456632
C	-2.771679	0.356553	1.078777
C	-2.587773	1.352508	-0.982419
C	-4.113292	0.282170	0.395318
C	-4.856494	1.067488	-1.895376
C	-5.155093	-0.220664	-2.517362
C	-5.419866	-1.282040	-3.013019
H	3.398209	-2.582086	0.248047
H	1.436728	-1.700772	-0.790552
H	3.102951	-1.543556	-3.247631
H	4.587346	-2.202858	-2.560825
H	3.027394	-2.879523	-2.100019
H	3.771010	0.826922	-2.371755
H	4.213064	1.039617	-0.683017
H	5.248334	0.103224	-1.748424
H	4.968161	-0.236072	1.116076
H	3.727373	0.432322	4.252547
H	4.761588	-0.967065	4.445435
H	5.246412	0.337175	3.356885
H	2.549529	-2.150756	3.964722
H	1.578501	-1.002809	3.064941
H	2.164160	-2.459982	2.272850
H	-0.410350	1.431291	1.527399
H	-0.285588	2.212345	-0.061922
H	-4.408388	-0.761299	0.251875
H	-4.879937	0.776886	0.997198
H	-4.498295	1.772254	-2.646403
H	-5.775014	1.491745	-1.483022
H	-5.633321	-2.226870	-3.461480

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	1.340258
O1	C17	1.421996
O2	C13	1.207818
O3	C18	1.204623
O4	C19	1.209115
N5	C17	1.423700
N5	C19	1.401416
N5	C18	1.370997
N6	C19	1.347750
N6	C21	1.440291
N6	C20	1.439801
C7	C9	1.521018
C7	C8	1.487011
C7	C10	1.510692
C7	C11	1.508407
C8	C9	1.531988
C8	H24	1.087628
C8	C12	1.483563
C9	C13	1.468981
C9	H25	1.083720
C10	H27	1.091919
C10	H26	1.091846
C10	H28	1.090971
C11	H30	1.086079
C11	H29	1.091764
C11	H31	1.091850
C12	C14	1.334948
C12	H32	1.086090
C14	C15	1.497522
C14	C16	1.499451
C15	H35	1.090102
C15	H33	1.093482
C15	H34	1.093320
C16	H36	1.091936
C16	H38	1.089738
C16	H37	1.095015
C17	H39	1.090175
C17	H40	1.089435
C18	C20	1.507506
C20	H42	1.093045
C20	H41	1.093840
C21	H43	1.090433
C21	H44	1.092570
C21	C22	1.461288
C22	C23	1.200958
C23	H45	1.067419

Solvation input


CPCM Dielectric	-0.04131163Eh
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	-1071.54554773	Eh
Nuclear Repulsion	1929.00128261	Eh
Electronic Energy	-3000.54683034	Eh
One Electron Energy	-5290.71815678	Eh
Two Electron Energy	2290.17132644	Eh
Potential Energy	-2138.40670937	Eh
Kinetic Energy	1066.86116164	Eh
Virial Ratio	2.00439081
Dispersion correction	-0.020996511	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.13185	-27.93798	-1.80613
y	-9.76062	8.82544	-0.93517
z	4.50537	-4.82376	-0.31840
μ [Debye]			5.23267

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54554773	Eh
Final Single Point Energy	-1071.56654424
CPCM Dielectric	-0.04131163	Eh
Nuclear Repulsion	1929.00128261	Eh
Dispersion correction	-0.020996511	Eh

Report data

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