Imiprothrin_RR_CONF147_octanol

Title:	Imiprothrin_RR_CONF147_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460544
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_RR_CONF147_octanol
O	-0.286895	-0.796049	0.097447
O	-1.659850	-0.691197	-1.672688
O	1.449472	0.996410	-1.763383
O	3.028118	-2.337927	0.908964
N	1.942732	-0.846505	-0.491275
N	3.947288	-0.324794	0.266447
C	-2.522834	1.956363	-0.180407
C	-3.579526	0.911105	-0.077397
C	-2.155079	0.557466	0.303915
C	-2.442673	3.034949	0.872048
C	-2.092225	2.432987	-1.545486
C	-4.648125	0.950653	0.953400
C	-1.380885	-0.358613	-0.547579
C	-5.339472	-0.110533	1.377936
C	-6.436553	0.026604	2.388828
C	-5.090283	-1.504542	0.891560
C	0.692353	-1.527428	-0.622457
C	2.200457	0.374411	-1.053626
C	3.002799	-1.287224	0.310456
C	3.582912	0.763402	-0.603340
C	5.270215	-0.472317	0.817624
C	6.271088	-0.736242	-0.214887
C	7.084724	-0.933081	-1.075265
H	-3.880685	0.487782	-1.032541
H	-1.933995	0.488135	1.363088
H	-3.118827	3.858962	0.633605
H	-2.696355	2.673086	1.868578
H	-1.431686	3.444054	0.919991
H	-2.693418	3.297144	-1.835940
H	-1.046956	2.748648	-1.540573
H	-2.213058	1.680836	-2.322177
H	-4.900671	1.924893	1.362312
H	-7.388266	-0.330657	1.986057
H	-6.231410	-0.578084	3.276281
H	-6.574968	1.059159	2.709848
H	-4.877336	-2.172983	1.730020
H	-5.979257	-1.907162	0.398108
H	-4.260312	-1.575896	0.190064
H	0.786265	-2.519732	-0.186147
H	0.428975	-1.624454	-1.673806
H	4.250964	0.853390	-1.465221
H	3.563828	1.723500	-0.081803
H	5.259932	-1.282928	1.547124
H	5.537579	0.435474	1.363552
H	7.808760	-1.113366	-1.838311

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	1.418486
O1	C13	1.343214
O2	C13	1.205945
O3	C18	1.206075
O4	C19	1.209475
N5	C17	1.429795
N5	C19	1.400267
N5	C18	1.368684
N6	C21	1.440727
N6	C20	1.439955
N6	C19	1.349173
C7	C8	1.489890
C7	C10	1.509117
C7	C11	1.508653
C7	C9	1.525360
C8	C12	1.485264
C8	C9	1.516413
C8	H24	1.087290
C9	H25	1.084220
C9	C13	1.470925
C10	H27	1.090125
C10	H26	1.092262
C10	H28	1.091678
C11	H31	1.087925
C11	H29	1.092046
C11	H30	1.091904
C12	H32	1.086339
C12	C14	1.335780
C14	C15	1.498097
C14	C16	1.497304
C15	H34	1.093300
C15	H33	1.093443
C15	H35	1.090130
C16	H38	1.089055
C16	H37	1.093560
C16	H36	1.093241
C17	H40	1.088171
C17	H39	1.088050
C18	C20	1.505076
C20	H41	1.094180
C20	H42	1.092773
C21	H44	1.092522
C21	C22	1.462013
C21	H43	1.090581
C22	C23	1.200416
C23	H45	1.067225

Solvation input


CPCM Dielectric	-0.03953573Eh
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	-1071.54633402	Eh
Nuclear Repulsion	1917.99348832	Eh
Electronic Energy	-2989.53982234	Eh
One Electron Energy	-5268.54659377	Eh
Two Electron Energy	2279.00677144	Eh
Potential Energy	-2138.41498204	Eh
Kinetic Energy	1066.86864802	Eh
Virial Ratio	2.00438450
Dispersion correction	-0.021037497	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.57241	30.84725	1.27485
y	10.87265	-9.72536	1.14729
z	7.57028	-6.47950	1.09078
μ [Debye]			5.16637

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54633402	Eh
Final Single Point Energy	-1071.56737151
CPCM Dielectric	-0.03953573	Eh
Nuclear Repulsion	1917.99348832	Eh
Dispersion correction	-0.021037497	Eh

Report data

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