Imiprothrin_RR_CONF23_octanol

Title:	Imiprothrin_RR_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460573
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_CONF23_octanol
O	0.338814	1.379542	1.328378
O	-0.260261	-0.737906	0.935386
O	2.167284	2.383371	-0.941062
O	2.720113	-1.687116	1.035908
N	2.289067	0.485475	0.343205
N	3.036920	-0.980519	-1.129499
C	-2.460089	0.998252	-0.648984
C	-3.051286	0.133952	0.429095
C	-1.875969	1.021842	0.754014
C	-3.185483	2.245218	-1.090638
C	-1.699467	0.328477	-1.767015
C	-4.361552	0.419369	1.048518
C	-0.551340	0.429550	1.012886
C	-5.377708	-0.438377	1.187262
C	-6.650609	-0.015563	1.857629
C	-5.368354	-1.859033	0.711768
C	1.686319	0.993071	1.538852
C	2.439827	1.216749	-0.804643
C	2.688943	-0.846838	0.168539
C	2.999765	0.273235	-1.836358
C	3.703051	-2.148361	-1.646889
C	5.159486	-2.023845	-1.616190
C	6.355425	-1.911363	-1.604099
H	-2.799020	-0.916525	0.332407
H	-2.078983	1.929151	1.314017
H	-3.950526	1.998720	-1.830027
H	-3.675146	2.766881	-0.269249
H	-2.490923	2.947207	-1.556437
H	-1.258255	-0.623757	-1.476692
H	-2.370564	0.130431	-2.605138
H	-0.897117	0.972648	-2.135639
H	-4.498055	1.426084	1.433481
H	-7.504170	-0.117472	1.181784
H	-6.866989	-0.647035	2.723711
H	-6.614238	1.019363	2.198379
H	-5.527192	-2.546656	1.547093
H	-6.190387	-2.032505	0.011902
H	-4.446883	-2.152271	0.212110
H	2.193683	1.900168	1.858550
H	1.776058	0.241851	2.322881
H	2.353657	0.236164	-2.716535
H	3.993479	0.606276	-2.151214
H	3.368772	-2.319081	-2.672208
H	3.389954	-3.019418	-1.070048
H	7.418550	-1.819894	-1.583358

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	1.417543
O1	C13	1.339550
O2	C13	1.205689
O3	C18	1.205776
O4	C19	1.208043
N5	C17	1.431967
N5	C18	1.369323
N5	C19	1.401951
N6	C19	1.350504
N6	C21	1.440582
N6	C20	1.439767
C7	C11	1.509019
C7	C9	1.519920
C7	C10	1.508701
C7	C8	1.502925
C8	H24	1.084661
C8	C9	1.508407
C8	C12	1.477141
C9	H25	1.085370
C9	C13	1.473929
C10	H28	1.091866
C10	H27	1.089303
C10	H26	1.092130
C11	H29	1.088901
C11	H30	1.091807
C11	H31	1.092980
C12	H32	1.086418
C12	C14	1.336993
C14	C16	1.498147
C14	C15	1.499480
C15	H33	1.093489
C15	H34	1.093469
C15	H35	1.090186
C16	H36	1.093537
C16	H37	1.093455
C16	H38	1.088465
C17	H40	1.089535
C17	H39	1.087405
C18	C20	1.506049
C20	H42	1.094312
C20	H41	1.092493
C21	C22	1.462070
C21	H43	1.091864
C21	H44	1.090649
C22	C23	1.201278
C23	H45	1.067254

Solvation input


CPCM Dielectric	-0.04383057Eh
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	-1071.54742609	Eh
Nuclear Repulsion	1952.80148520	Eh
Electronic Energy	-3024.34891129	Eh
One Electron Energy	-5338.24458426	Eh
Two Electron Energy	2313.89567297	Eh
Potential Energy	-2138.41784060	Eh
Kinetic Energy	1066.87041451	Eh
Virial Ratio	2.00438386
Dispersion correction	-0.021719628	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.45966	34.36453	-0.09513
y	-0.01661	0.28883	0.27222
z	-4.20794	2.74449	-1.46345
μ [Debye]			3.79133

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54742609	Eh
Final Single Point Energy	-1071.56914572
CPCM Dielectric	-0.04383057	Eh
Nuclear Repulsion	1952.8014852	Eh
Dispersion correction	-0.021719628	Eh

Report data

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