Imiprothrin_RR_CONF122_octanol

Title:	Imiprothrin_RR_CONF122_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460530
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_CONF122_octanol
O	0.134128	0.671443	-1.028990
O	-0.751649	2.380653	0.124823
O	1.760473	0.636881	1.598954
O	3.516670	-0.099039	-2.538388
N	2.401810	0.493797	-0.596262
N	4.166386	-0.818769	-0.449627
C	-2.492091	0.014901	1.274814
C	-3.303611	0.870039	0.350492
C	-1.971778	0.340119	-0.120199
C	-2.914357	-1.416120	1.495301
C	-1.874799	0.647991	2.496625
C	-4.549535	0.380381	-0.290691
C	-0.833578	1.256742	-0.302100
C	-5.785701	0.659229	0.131831
C	-6.990759	0.142025	-0.592956
C	-6.080562	1.493191	1.340908
C	1.384230	1.324210	-1.165577
C	2.495950	0.217395	0.739936
C	3.395695	-0.158634	-1.336455
C	3.678155	-0.702809	0.899750
C	5.304397	-1.622483	-0.812469
C	5.019579	-3.054866	-0.754749
C	4.796299	-4.233229	-0.691879
H	-3.297396	1.925437	0.607642
H	-1.996500	-0.491961	-0.816168
H	-2.074232	-2.016747	1.849376
H	-3.699593	-1.466347	2.253270
H	-3.300035	-1.886458	0.591142
H	-0.940969	0.152448	2.770035
H	-1.670806	1.709709	2.375944
H	-2.558123	0.545199	3.342370
H	-4.434807	-0.247916	-1.169552
H	-7.607952	-0.478143	0.062649
H	-7.629415	0.963101	-0.930163
H	-6.723293	-0.453728	-1.465797
H	-6.712601	0.941176	2.041451
H	-5.187410	1.805142	1.880061
H	-6.639370	2.392885	1.068894
H	1.595914	1.453818	-2.224689
H	1.382609	2.298141	-0.680281
H	4.419523	-0.265815	1.573392
H	3.359926	-1.663547	1.314709
H	6.136446	-1.386679	-0.144857
H	5.624411	-1.346438	-1.817894
H	4.607194	-5.283447	-0.666403

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	1.344395
O1	C17	1.416868
O2	C13	1.205053
O3	C18	1.206154
O4	C19	1.209475
N5	C17	1.431494
N5	C18	1.367730
N5	C19	1.400485
N6	C20	1.439665
N6	C19	1.347667
N6	C21	1.439680
C7	C10	1.508226
C7	C9	1.523993
C7	C8	1.498064
C7	C11	1.508202
C8	C12	1.484320
C8	H24	1.086292
C8	C9	1.508690
C9	H25	1.085054
C9	C13	1.472680
C10	H26	1.091756
C10	H27	1.092536
C10	H28	1.089710
C11	H30	1.087852
C11	H31	1.092146
C11	H29	1.091950
C12	C14	1.335810
C12	H32	1.086424
C14	C16	1.498100
C14	C15	1.498326
C15	H33	1.093322
C15	H35	1.090097
C15	H34	1.093506
C16	H37	1.088908
C16	H36	1.093140
C16	H38	1.093484
C17	H39	1.087808
C17	H40	1.088144
C18	C20	1.506627
C20	H42	1.093836
C20	H41	1.092879
C21	C22	1.461566
C21	H44	1.090637
C21	H43	1.092527
C22	C23	1.200977
C23	H45	1.067412

Solvation input


CPCM Dielectric	-0.04103011Eh
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	-1071.54658187	Eh
Nuclear Repulsion	1910.03141647	Eh
Electronic Energy	-2981.57799834	Eh
One Electron Energy	-5252.73830952	Eh
Two Electron Energy	2271.16031118	Eh
Potential Energy	-2138.41253757	Eh
Kinetic Energy	1066.86595570	Eh
Virial Ratio	2.00438727
Dispersion correction	-0.021036961	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.94013	35.77663	0.83650
y	-2.83046	1.26845	-1.56202
z	11.06828	-10.33961	0.72867
μ [Debye]			4.86977

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54658187	Eh
Final Single Point Energy	-1071.56761883
CPCM Dielectric	-0.04103011	Eh
Nuclear Repulsion	1910.03141647	Eh
Dispersion correction	-0.021036961	Eh

Report data

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