Imiprothrin_RR_CONF323_octanol

Title:	Imiprothrin_RR_CONF323_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460606
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_CONF323_octanol
O	0.189958	1.402509	0.491255
O	-0.505636	3.455336	1.006076
O	2.770642	0.050158	2.415588
O	2.114057	0.633913	-2.053075
N	2.340478	0.686334	0.249026
N	3.298880	-0.953894	-0.876457
C	-2.705325	1.391846	-0.770527
C	-2.442642	0.335262	0.266559
C	-2.130333	1.781028	0.580755
C	-4.120584	1.836138	-1.045820
C	-1.831024	1.421525	-2.000821
C	-3.526610	-0.345710	1.003014
C	-0.757436	2.308875	0.719226
C	-3.650574	-1.663301	1.196214
C	-4.801158	-2.217469	1.982684
C	-2.699846	-2.699766	0.678313
C	1.543898	1.841039	0.488439
C	2.848242	-0.130897	1.227659
C	2.543542	0.153071	-1.029814
C	3.509648	-1.279156	0.511651
C	3.557911	-1.888471	-1.943194
C	2.598064	-2.991783	-1.962964
C	1.818237	-3.905238	-1.950710
H	-1.575509	-0.278279	0.052873
H	-2.827888	2.301888	1.228940
H	-4.128099	2.831404	-1.494561
H	-4.604326	1.154829	-1.748740
H	-4.737297	1.878488	-0.149180
H	-1.725376	2.439758	-2.381233
H	-0.832428	1.021856	-1.834449
H	-2.287334	0.823652	-2.792281
H	-4.287232	0.298675	1.435641
H	-5.453907	-1.433969	2.368379
H	-5.408604	-2.889164	1.369538
H	-4.449056	-2.810058	2.831541
H	-3.238481	-3.459779	0.105705
H	-1.916142	-2.303406	0.034440
H	-2.213159	-3.226757	1.504488
H	1.711673	2.576275	-0.298052
H	1.821775	2.272601	1.449263
H	4.569587	-1.338859	0.769889
H	3.031857	-2.221589	0.796357
H	4.569863	-2.283542	-1.830589
H	3.536768	-1.355647	-2.894569
H	1.111728	-4.705411	-1.963067

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	1.423190
O1	C13	1.330799
O2	C13	1.208329
O3	C18	1.204150
O4	C19	1.209434
N5	C17	1.423096
N5	C19	1.400370
N5	C18	1.372375
N6	C20	1.441202
N6	C21	1.441686
N6	C19	1.348861
C7	C8	1.503635
C7	C10	1.508688
C7	C9	1.519224
C7	C11	1.509605
C8	H24	1.083519
C8	C9	1.512116
C8	C12	1.476846
C9	H25	1.085367
C9	C13	1.477377
C10	H28	1.089078
C10	H26	1.091778
C10	H27	1.091918
C11	H31	1.091824
C11	H29	1.092096
C11	H30	1.088397
C12	C14	1.337438
C12	H32	1.086712
C14	C16	1.498788
C14	C15	1.499827
C15	H34	1.093669
C15	H35	1.093479
C15	H33	1.090282
C16	H36	1.093447
C16	H37	1.088975
C16	H38	1.094143
C17	H40	1.089332
C17	H39	1.089628
C18	C20	1.506195
C20	H41	1.092576
C20	H42	1.094313
C21	H43	1.092157
C21	C22	1.462530
C21	H44	1.090625
C22	C23	1.201116
C23	H45	1.067513

Solvation input


CPCM Dielectric	-0.04182443Eh
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	-1071.54722170	Eh
Nuclear Repulsion	1964.51950218	Eh
Electronic Energy	-3036.06672389	Eh
One Electron Energy	-5361.00520099	Eh
Two Electron Energy	2324.93847710	Eh
Potential Energy	-2138.40535610	Eh
Kinetic Energy	1066.85813439	Eh
Virial Ratio	2.00439523
Dispersion correction	-0.021289073	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.38441	28.14229	0.75788
y	-10.05710	7.58560	-2.47150
z	-2.74017	1.98074	-0.75943
μ [Debye]			6.84845

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.5472217	Eh
Final Single Point Energy	-1071.56851078
CPCM Dielectric	-0.04182443	Eh
Nuclear Repulsion	1964.51950218	Eh
Dispersion correction	-0.021289073	Eh

Report data

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