Imiprothrin_RR_CONF264_octanol

Title:	Imiprothrin_RR_CONF264_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411779
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_CONF264_octanol
O	0.140745	0.392610	-0.180201
O	-1.033399	2.098877	-1.006158
O	1.841319	-1.550652	-2.369713
O	3.243929	0.799387	1.273603
N	2.321789	-0.113198	-0.643787
N	3.918457	-1.222617	0.401139
C	-3.009879	1.252890	1.313376
C	-3.529671	0.763142	-0.004293
C	-2.100138	0.461081	0.387371
C	-3.433122	0.542603	2.575962
C	-2.806740	2.735133	1.504302
C	-4.490302	-0.359204	-0.112113
C	-0.985283	1.092137	-0.340013
C	-5.749851	-0.270856	-0.549516
C	-6.622514	-1.486334	-0.638061
C	-6.401983	1.005500	-0.984932
C	1.302931	0.856739	-0.859653
C	2.483640	-1.248431	-1.396710
C	3.192086	-0.088066	0.454138
C	3.615198	-2.014468	-0.762888
C	5.034011	-1.499471	1.269984
C	6.317930	-1.270731	0.610589
C	7.362736	-1.095420	0.045386
H	-3.627899	1.540669	-0.755701
H	-1.899780	-0.553886	0.713779
H	-2.718749	0.729060	3.380335
H	-4.407678	0.905833	2.909281
H	-3.509707	-0.536829	2.448758
H	-1.974343	2.935929	2.182298
H	-2.618265	3.266958	0.574076
H	-3.703450	3.170915	1.949993
H	-4.124466	-1.336347	0.190862
H	-7.511973	-1.378276	-0.011383
H	-6.982904	-1.638152	-1.659281
H	-6.101382	-2.392536	-0.328726
H	-5.784460	1.887954	-0.826153
H	-6.664337	0.966882	-2.046117
H	-7.339078	1.159543	-0.443596
H	1.119317	0.952463	-1.929550
H	1.628266	1.818712	-0.464935
H	3.299641	-3.028251	-0.505145
H	4.459546	-2.081892	-1.455809
H	4.976176	-2.535673	1.610694
H	4.951612	-0.874121	2.159381
H	8.293524	-0.938651	-0.452299

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	1.335222
O1	C17	1.423990
O2	C13	1.208135
O3	C18	1.204429
O4	C19	1.209042
N5	C17	1.423182
N5	C19	1.401245
N5	C18	1.371803
N6	C21	1.440833
N6	C20	1.440123
N6	C19	1.348195
C7	C8	1.498762
C7	C11	1.508232
C7	C10	1.509227
C7	C9	1.520551
C8	H24	1.085731
C8	C9	1.512682
C8	C12	1.481249
C9	C13	1.473167
C9	H25	1.084824
C10	H26	1.091838
C10	H28	1.089596
C10	H27	1.092152
C11	H29	1.092192
C11	H30	1.087971
C11	H31	1.092078
C12	C14	1.336260
C12	H32	1.086480
C14	C15	1.498922
C14	C16	1.497981
C15	H33	1.093407
C15	H35	1.090169
C15	H34	1.093536
C16	H36	1.088701
C16	H38	1.093124
C16	H37	1.093817
C17	H40	1.089512
C17	H39	1.089751
C18	C20	1.506309
C20	H41	1.092595
C20	H42	1.094353
C21	H44	1.090357
C21	C22	1.461360
C21	H43	1.092311
C22	C23	1.200753
C23	H45	1.067068

Solvation input


CPCM Dielectric	-0.04034147Eh
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	-1071.54910164	Eh
Nuclear Repulsion	1874.47055194	Eh
Electronic Energy	-2946.01965358	Eh
One Electron Energy	-5181.15835846	Eh
Two Electron Energy	2235.13870488	Eh
Potential Energy	-2138.41411425	Eh
Kinetic Energy	1066.86501261	Eh
Virial Ratio	2.00439052
Dispersion correction	-0.019670674	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.39359	38.00845	0.61486
y	1.69214	-3.46526	-1.77312
z	6.91638	-6.06862	0.84777
μ [Debye]			5.23432

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54910164	Eh
Final Single Point Energy	-1071.56877232
CPCM Dielectric	-0.04034147	Eh
Nuclear Repulsion	1874.47055194	Eh
Dispersion correction	-0.019670674	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License