Imiprothrin_RR_CONF126_octanol

Title:	Imiprothrin_RR_CONF126_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411831
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_RR_CONF126_octanol
O	0.305482	1.706395	0.158123
O	-0.814414	1.792580	-1.784067
O	3.634050	1.318931	1.558584
O	1.116171	-0.957463	-1.481578
N	2.257064	0.492507	-0.087291
N	2.619661	-1.676390	0.108864
C	-3.283860	2.235896	0.119669
C	-3.231136	0.815439	-0.326046
C	-1.989585	1.448579	0.272386
C	-3.981300	2.566477	1.417241
C	-3.396272	3.331312	-0.911580
C	-3.935883	-0.269161	0.406325
C	-0.814686	1.668319	-0.584855
C	-3.410027	-1.449851	0.743186
C	-4.208752	-2.472159	1.492333
C	-2.002702	-1.853115	0.424898
C	1.571142	1.684105	-0.479682
C	3.186213	0.402662	0.916805
C	1.914162	-0.766692	-0.591523
C	3.531661	-1.059562	1.037357
C	2.660451	-3.077020	-0.222850
C	3.768713	-3.409615	-1.116152
C	4.684020	-3.673855	-1.847326
H	-3.179776	0.689233	-1.405579
H	-1.751757	1.159720	1.289803
H	-3.864134	1.784340	2.167791
H	-3.587430	3.492381	1.840950
H	-5.051396	2.710026	1.252497
H	-2.879540	4.235537	-0.583026
H	-2.996447	3.050050	-1.883380
H	-4.447254	3.590430	-1.055590
H	-4.972741	-0.073706	0.668173
H	-3.719051	-2.736933	2.433579
H	-5.214976	-2.122674	1.723845
H	-4.296220	-3.399408	0.920014
H	-1.390378	-1.883131	1.331034
H	-1.979469	-2.861936	0.005555
H	-1.514827	-1.191471	-0.286758
H	1.482122	1.722839	-1.563043
H	2.143914	2.543861	-0.139477
H	4.579869	-1.222867	0.768593
H	3.380203	-1.408905	2.061233
H	1.712880	-3.361611	-0.682077
H	2.743191	-3.654682	0.699744
H	5.493595	-3.903048	-2.503670

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	1.344709
O1	C17	1.417458
O2	C13	1.205633
O3	C18	1.204984
O4	C19	1.210529
N5	C18	1.370985
N5	C17	1.429813
N5	C19	1.399076
N6	C20	1.440250
N6	C21	1.439952
N6	C19	1.347524
C7	C9	1.522609
C7	C11	1.508657
C7	C10	1.509768
C7	C8	1.489678
C8	H24	1.088098
C8	C12	1.486403
C8	C9	1.516719
C9	H25	1.084038
C9	C13	1.470896
C10	H26	1.090317
C10	H28	1.092178
C10	H27	1.091770
C11	H31	1.091991
C11	H29	1.092054
C11	H30	1.087825
C12	H32	1.087125
C12	C14	1.335675
C14	C15	1.498098
C14	C16	1.498163
C15	H33	1.093552
C15	H34	1.090057
C15	H35	1.093156
C16	H38	1.087313
C16	H37	1.092753
C16	H36	1.094040
C17	H40	1.087652
C17	H39	1.087702
C18	C20	1.507304
C20	H42	1.092384
C20	H41	1.094369
C21	C22	1.461798
C21	H43	1.090767
C21	H44	1.091659
C22	C23	1.200927
C23	H45	1.067112

Solvation input


CPCM Dielectric	-0.04186740Eh
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	-1071.54595269	Eh
Nuclear Repulsion	1970.32905581	Eh
Electronic Energy	-3041.87500850	Eh
One Electron Energy	-5373.15090461	Eh
Two Electron Energy	2331.27589610	Eh
Potential Energy	-2138.41709558	Eh
Kinetic Energy	1066.87114289	Eh
Virial Ratio	2.00438179
Dispersion correction	-0.022374994	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.36041	27.86277	0.50236
y	-2.33820	0.77263	-1.56558
z	7.14423	-5.55904	1.58520
μ [Debye]			5.80523

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54595269	Eh
Final Single Point Energy	-1071.56832768
CPCM Dielectric	-0.0418674	Eh
Nuclear Repulsion	1970.32905581	Eh
Dispersion correction	-0.022374994	Eh

Report data

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