Imiprothrin_RR_CONF136_octanol

Title:	Imiprothrin_RR_CONF136_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411825
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_CONF136_octanol
O	0.496679	1.479621	1.172054
O	-0.122649	1.651284	-0.969159
O	2.892355	1.545677	-1.914858
O	2.110119	-1.061176	1.741673
N	2.359463	0.527974	0.080847
N	2.773767	-1.585769	-0.401673
C	-2.996395	1.966959	0.238734
C	-2.795420	0.527272	-0.119480
C	-1.760259	1.232860	0.732955
C	-4.014208	2.314528	1.297804
C	-2.897209	3.007259	-0.849133
C	-3.594681	-0.563686	0.488989
C	-0.415465	1.480517	0.188525
C	-4.557378	-1.254406	-0.128069
C	-5.294465	-2.352927	0.575791
C	-4.987680	-1.009506	-1.541469
C	1.861925	1.641611	0.830996
C	2.782012	0.565664	-1.223816
C	2.391859	-0.770159	0.601715
C	3.104917	-0.858063	-1.598913
C	3.038199	-2.990891	-0.234169
C	4.462125	-3.276420	-0.068002
C	5.636265	-3.497369	0.057766
H	-2.487160	0.367200	-1.148588
H	-1.772513	0.984010	1.788614
H	-4.024296	1.604707	2.124685
H	-3.814700	3.303898	1.714074
H	-5.018011	2.334315	0.867715
H	-2.490105	3.944944	-0.464987
H	-2.284972	2.693387	-1.691126
H	-3.895763	3.219957	-1.236744
H	-3.371532	-0.810154	1.523280
H	-6.368124	-2.148762	0.607125
H	-5.177565	-3.304422	0.049924
H	-4.948566	-2.491707	1.600262
H	-4.451333	-0.194640	-2.024883
H	-4.854650	-1.907424	-2.150760
H	-6.053625	-0.769451	-1.579158
H	2.034506	2.551269	0.256545
H	2.383219	1.720168	1.781840
H	2.504230	-1.173515	-2.455739
H	4.161638	-0.948223	-1.866917
H	2.653763	-3.531006	-1.102086
H	2.481064	-3.355516	0.629633
H	6.677498	-3.700484	0.173177

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	1.416495
O1	C13	1.341394
O2	C13	1.206290
O3	C18	1.204218
O4	C19	1.209782
N5	C19	1.399108
N5	C18	1.371902
N5	C17	1.431941
N6	C19	1.348281
N6	C21	1.439566
N6	C20	1.439653
C7	C10	1.509429
C7	C8	1.497133
C7	C11	1.508482
C7	C9	1.520259
C8	H24	1.086145
C8	C12	1.482984
C8	C9	1.515275
C9	H25	1.084662
C9	C13	1.471805
C10	H27	1.091759
C10	H28	1.092240
C10	H26	1.089807
C11	H31	1.092059
C11	H29	1.092042
C11	H30	1.087337
C12	H32	1.086416
C12	C14	1.335904
C14	C16	1.497610
C14	C15	1.498487
C15	H34	1.093410
C15	H35	1.090159
C15	H33	1.093348
C16	H37	1.093247
C16	H38	1.093291
C16	H36	1.088744
C17	H39	1.089613
C17	H40	1.087209
C18	C20	1.507304
C20	H42	1.093899
C20	H41	1.092925
C21	C22	1.461747
C21	H44	1.090644
C21	H43	1.092152
C22	C23	1.201350
C23	H45	1.067118

Solvation input


CPCM Dielectric	-0.04272666Eh
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	-1071.54695957	Eh
Nuclear Repulsion	1940.94442753	Eh
Electronic Energy	-3012.49138710	Eh
One Electron Energy	-5314.59734475	Eh
Two Electron Energy	2302.10595765	Eh
Potential Energy	-2138.41729715	Eh
Kinetic Energy	1066.87033758	Eh
Virial Ratio	2.00438350
Dispersion correction	-0.020940824	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.58485	35.15604	-0.42882
y	-1.15966	-0.11253	-1.27219
z	-1.42649	1.25150	-0.17499
μ [Debye]			3.44128

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54695957	Eh
Final Single Point Energy	-1071.56790039
CPCM Dielectric	-0.04272666	Eh
Nuclear Repulsion	1940.94442753	Eh
Dispersion correction	-0.020940824	Eh

Report data

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