Imiprothrin_RS_CONF17_octanol

Title:	Imiprothrin_RS_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460765
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_RS_CONF17_octanol
O	1.082093	1.271898	-0.014285
O	1.577832	1.623687	-2.168102
O	-1.404259	1.687217	2.459302
O	-1.606070	0.860679	-2.015539
N	-1.231805	1.511468	0.173319
N	-3.088664	0.416927	-0.309158
C	3.817814	-0.073930	0.193701
C	2.813529	-1.150325	-0.032074
C	2.859585	0.049633	-0.981325
C	5.246986	-0.366427	-0.202086
C	3.728235	0.841258	1.390221
C	1.685414	-1.410038	0.895156
C	1.790825	1.050709	-1.126405
C	0.578646	-2.086568	0.578869
C	-0.500623	-2.323569	1.589636
C	0.298200	-2.613951	-0.794318
C	0.006160	2.193810	-0.035852
C	-1.828956	1.320806	1.392914
C	-1.958824	0.906920	-0.859838
C	-3.113925	0.583118	1.121025
C	-4.019560	-0.423430	-1.018361
C	-3.804446	-1.843566	-0.745984
C	-3.602415	-3.002369	-0.501652
H	3.205225	-2.041993	-0.514908
H	3.311189	-0.155102	-1.945150
H	5.781819	0.553226	-0.448215
H	5.780649	-0.850640	0.618496
H	5.304831	-1.026081	-1.068892
H	4.152570	1.819620	1.156208
H	2.720502	0.999322	1.763580
H	4.314786	0.421362	2.210190
H	1.785988	-1.039082	1.910733
H	-0.271021	-1.866826	2.552640
H	-1.453977	-1.917924	1.242304
H	-0.666925	-3.392174	1.752014
H	1.156340	-2.558058	-1.462264
H	-0.030781	-3.655376	-0.756890
H	-0.515493	-2.051005	-1.260753
H	0.158922	2.892867	0.783113
H	-0.035827	2.747210	-0.970935
H	-3.123007	-0.370835	1.655109
H	-3.971775	1.171931	1.456274
H	-3.928629	-0.228306	-2.087197
H	-5.037281	-0.146173	-0.736624
H	-3.439201	-4.035647	-0.290863

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	1.417046
O1	C13	1.337175
O2	C13	1.207809
O3	C18	1.204910
O4	C19	1.209222
N5	C17	1.428951
N5	C18	1.371260
N5	C19	1.400517
N6	C19	1.349029
N6	C20	1.440028
N6	C21	1.440742
C7	C9	1.521235
C7	C11	1.509057
C7	C10	1.511534
C7	C8	1.489359
C8	C12	1.483189
C8	H24	1.087026
C8	C9	1.530718
C9	C13	1.471547
C9	H25	1.083892
C10	H27	1.092068
C10	H28	1.090799
C10	H26	1.091965
C11	H29	1.091794
C11	H30	1.086235
C11	H31	1.092110
C12	H32	1.085873
C12	C14	1.335165
C14	C16	1.497473
C14	C15	1.497545
C15	H35	1.093590
C15	H33	1.090279
C15	H34	1.092736
C16	H36	1.088889
C16	H38	1.093877
C16	H37	1.092792
C17	H39	1.087530
C17	H40	1.087380
C18	C20	1.506404
C20	H42	1.093160
C20	H41	1.093323
C21	H43	1.090299
C21	C22	1.461933
C21	H44	1.091789
C22	C23	1.201390
C23	H45	1.067115

Solvation input


CPCM Dielectric	-0.04518206Eh
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	-1071.54154531	Eh
Nuclear Repulsion	2074.09018370	Eh
Electronic Energy	-3145.63172901	Eh
One Electron Energy	-5580.67257783	Eh
Two Electron Energy	2435.04084882	Eh
Potential Energy	-2138.41749718	Eh
Kinetic Energy	1066.87595186	Eh
Virial Ratio	2.00437314
Dispersion correction	-0.026951761	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.41233	-15.73604	-1.32370
y	-13.66202	12.58905	-1.07297
z	6.08190	-4.78814	1.29377
μ [Debye]			5.43808

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54154531	Eh
Final Single Point Energy	-1071.56849707
CPCM Dielectric	-0.04518206	Eh
Nuclear Repulsion	2074.0901837	Eh
Dispersion correction	-0.026951761	Eh

Report data

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