Imiprothrin_RS_CONF7_octanol

Title:	Imiprothrin_RS_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418396
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_RS_CONF7_octanol
O	0.787064	1.852585	-1.062003
O	1.199683	1.285334	1.058454
O	-1.560802	2.405665	2.008562
O	-1.624815	0.219919	-1.993458
N	-1.368129	1.560323	-0.125588
N	-2.544929	-0.297883	0.054423
C	3.915707	0.183617	0.094019
C	2.961348	-0.871232	-0.350843
C	2.694927	0.607026	-0.693930
C	5.213010	0.289437	-0.675274
C	4.085612	0.527166	1.553884
C	2.077073	-1.622950	0.565561
C	1.524326	1.268338	-0.102772
C	1.145219	-2.490407	0.156292
C	0.285679	-3.228094	1.135422
C	0.861305	-2.760900	-1.294302
C	-0.427499	2.481087	-0.692582
C	-1.793688	1.564098	1.179298
C	-1.842004	0.444242	-0.823481
C	-2.630784	0.322534	1.349577
C	-3.239257	-1.511591	-0.284793
C	-4.678316	-1.312628	-0.446609
C	-5.862578	-1.155541	-0.568477
H	3.271454	-1.427414	-1.230854
H	2.869463	0.869923	-1.730721
H	5.959398	-0.393305	-0.263994
H	5.086186	0.042490	-1.730401
H	5.620359	1.300838	-0.617273
H	4.395680	1.567547	1.668356
H	3.195017	0.384073	2.157635
H	4.874863	-0.096248	1.979266
H	2.202913	-1.469854	1.632091
H	-0.774422	-3.031386	0.949491
H	0.416581	-4.309253	1.037521
H	0.502718	-2.953178	2.167683
H	1.767213	-2.823393	-1.898876
H	0.316527	-3.696405	-1.425284
H	0.246413	-1.969117	-1.730424
H	-0.264699	3.287675	0.022085
H	-0.818599	2.901988	-1.615444
H	-2.218980	-0.310367	2.140050
H	-3.656180	0.589709	1.620408
H	-3.058626	-2.253953	0.496158
H	-2.814845	-1.917888	-1.203646
H	-6.914549	-1.015568	-0.680404

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	1.343512
O1	C17	1.416563
O2	C13	1.205872
O3	C18	1.204222
O4	C19	1.210924
N5	C17	1.433204
N5	C19	1.399017
N5	C18	1.372531
N6	C20	1.438649
N6	C19	1.347430
N6	C21	1.438835
C7	C11	1.509337
C7	C10	1.511954
C7	C9	1.513421
C7	C8	1.490439
C8	H24	1.086243
C8	C12	1.478790
C8	C9	1.540758
C9	C13	1.468710
C9	H25	1.083750
C10	H28	1.091893
C10	H26	1.091963
C10	H27	1.091036
C11	H29	1.091622
C11	H30	1.085426
C11	H31	1.092022
C12	H32	1.084786
C12	C14	1.337286
C14	C16	1.502663
C14	C15	1.497226
C15	H34	1.093446
C15	H33	1.094111
C15	H35	1.090068
C16	H36	1.090910
C16	H38	1.093259
C16	H37	1.090463
C17	H39	1.089879
C17	H40	1.087102
C18	C20	1.507052
C20	H42	1.093695
C20	H41	1.093158
C21	C22	1.461732
C21	H43	1.092526
C21	H44	1.090639
C22	C23	1.200835
C23	H45	1.067128

Solvation input


CPCM Dielectric	-0.04276739Eh
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	-1071.54230936	Eh
Nuclear Repulsion	2049.97585839	Eh
Electronic Energy	-3121.51816775	Eh
One Electron Energy	-5532.63456944	Eh
Two Electron Energy	2411.11640169	Eh
Potential Energy	-2138.40852043	Eh
Kinetic Energy	1066.86621107	Eh
Virial Ratio	2.00438302
Dispersion correction	-0.024795140	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.05196	-19.41411	-0.36215
y	-15.97215	14.57714	-1.39501
z	1.49501	-1.73406	-0.23905
μ [Debye]			3.71341

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54230936	Eh
Final Single Point Energy	-1071.5671045
CPCM Dielectric	-0.04276739	Eh
Nuclear Repulsion	2049.97585839	Eh
Dispersion correction	-0.024795140	Eh

Report data

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