Imiprothrin_RS_CONF28_octanol

Title:	Imiprothrin_RS_CONF28_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418409
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_RS_CONF28_octanol
O	0.950654	1.077266	-0.413620
O	2.339958	2.183550	-1.751489
O	-0.986487	2.277708	1.980378
O	-2.073650	0.240301	-1.945527
N	-1.282056	1.459765	-0.143659
N	-3.126205	0.277061	0.103870
C	3.532514	0.013509	0.902072
C	2.957857	-1.051877	0.033492
C	3.190340	0.340728	-0.545500
C	5.011831	-0.049313	1.202992
C	2.731237	0.591424	2.042640
C	1.620295	-1.651416	0.276968
C	2.141085	1.284691	-0.965034
C	0.823120	-2.162699	-0.663207
C	-0.484887	-2.805842	-0.316017
C	1.138801	-2.107062	-2.125217
C	-0.101678	1.971187	-0.753067
C	-1.607277	1.628765	1.177117
C	-2.173055	0.594986	-0.792672
C	-2.873639	0.845349	1.402432
C	-4.222905	-0.616293	-0.166388
C	-4.096033	-1.884829	0.547125
C	-4.001978	-2.917777	1.152013
H	3.689550	-1.757482	-0.353674
H	4.053100	0.425546	-1.196478
H	5.413561	0.943853	1.413729
H	5.198525	-0.674747	2.078692
H	5.580281	-0.467778	0.371248
H	1.656172	0.588149	1.884787
H	2.924889	0.016710	2.950902
H	3.033939	1.621680	2.239849
H	1.298007	-1.708934	1.313181
H	-0.718769	-2.718664	0.745162
H	-1.303909	-2.358367	-0.883881
H	-0.482684	-3.868654	-0.573933
H	0.400785	-1.490375	-2.646515
H	2.124672	-1.697737	-2.339114
H	1.083722	-3.100468	-2.577955
H	0.101868	2.971843	-0.371891
H	-0.248186	2.021141	-1.831050
H	-2.712752	0.081409	2.168299
H	-3.681996	1.501819	1.734645
H	-4.271208	-0.795759	-1.240580
H	-5.162568	-0.134129	0.113842
H	-3.916888	-3.841203	1.680514

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	1.328235
O1	C17	1.421873
O2	C13	1.210789
O3	C18	1.204880
O4	C19	1.210272
N5	C19	1.401050
N5	C17	1.423455
N5	C18	1.370686
N6	C20	1.439793
N6	C19	1.346610
N6	C21	1.440094
C7	C9	1.523030
C7	C11	1.508949
C7	C8	1.489869
C7	C10	1.510920
C8	C12	1.485867
C8	H24	1.087727
C8	C9	1.525985
C9	H25	1.084122
C9	C13	1.472417
C10	H28	1.090892
C10	H27	1.092187
C10	H26	1.091868
C11	H30	1.092125
C11	H29	1.086597
C11	H31	1.091763
C12	H32	1.086699
C12	C14	1.334476
C14	C16	1.496738
C14	C15	1.498351
C15	H34	1.092474
C15	H35	1.093661
C15	H33	1.090138
C16	H36	1.093948
C16	H37	1.088688
C16	H38	1.093097
C17	H40	1.089040
C17	H39	1.089972
C18	C20	1.506048
C20	H42	1.093050
C20	H41	1.093637
C21	H44	1.092693
C21	H43	1.090151
C21	C22	1.460952
C22	C23	1.200715
C23	H45	1.067366

Solvation input


CPCM Dielectric	-0.04049714Eh
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	-1071.54276947	Eh
Nuclear Repulsion	2058.26698274	Eh
Electronic Energy	-3129.80975222	Eh
One Electron Energy	-5548.78919906	Eh
Two Electron Energy	2418.97944685	Eh
Potential Energy	-2138.41878729	Eh
Kinetic Energy	1066.87601782	Eh
Virial Ratio	2.00437422
Dispersion correction	-0.026220955	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.22331	-14.90972	-1.68641
y	-13.87188	12.56576	-1.30612
z	4.42239	-3.02328	1.39911
μ [Debye]			6.48404

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54276947	Eh
Final Single Point Energy	-1071.56899043
CPCM Dielectric	-0.04049714	Eh
Nuclear Repulsion	2058.26698274	Eh
Dispersion correction	-0.026220955	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License