Imiprothrin_RS_CONF9_octanol

Title:	Imiprothrin_RS_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460788
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_CONF9_octanol
O	0.789542	1.856972	-1.048242
O	1.235667	1.324200	1.073470
O	-1.543006	2.308732	2.044497
O	-1.635302	0.230246	-2.013602
N	-1.355675	1.514916	-0.110272
N	-2.528365	-0.349962	0.029544
C	3.932786	0.196331	0.098091
C	2.967262	-0.845308	-0.356944
C	2.718034	0.639036	-0.686870
C	5.231289	0.291211	-0.670885
C	4.109558	0.526584	1.560320
C	2.069448	-1.588605	0.554286
C	1.547958	1.297198	-0.090693
C	1.133835	-2.458090	0.157261
C	0.271797	-3.174116	1.151352
C	0.832278	-2.767910	-1.278042
C	-0.433950	2.460770	-0.666483
C	-1.775606	1.486370	1.196236
C	-1.836723	0.419099	-0.834814
C	-2.607203	0.237810	1.340613
C	-3.258240	-1.531971	-0.347248
C	-4.691706	-1.283710	-0.491395
C	-5.869410	-1.074430	-0.599339
H	3.276578	-1.399056	-1.238032
H	2.893417	0.908498	-1.721912
H	5.967697	-0.406685	-0.267103
H	5.100788	0.057579	-1.728628
H	5.653509	1.295853	-0.602127
H	3.217220	0.396433	2.164259
H	4.888108	-0.113285	1.981011
H	4.438288	1.560595	1.680467
H	2.187485	-1.423788	1.620060
H	-0.788457	-3.000458	0.944945
H	0.419411	-4.256003	1.093190
H	0.471201	-2.860401	2.176114
H	-0.050269	-2.215819	-1.615028
H	1.645097	-2.517512	-1.958732
H	0.603539	-3.827866	-1.408421
H	-0.283147	3.259961	0.058886
H	-0.836010	2.887352	-1.582005
H	-2.187947	-0.412354	2.112827
H	-3.631585	0.494628	1.625067
H	-3.094666	-2.306278	0.405823
H	-2.851481	-1.917607	-1.282791
H	-6.916500	-0.895225	-0.700366

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	1.343667
O1	C17	1.416773
O2	C13	1.205624
O3	C18	1.204130
O4	C19	1.210693
N5	C17	1.433034
N5	C19	1.398994
N5	C18	1.372633
N6	C19	1.347939
N6	C20	1.438956
N6	C21	1.439387
C7	C11	1.509447
C7	C10	1.512097
C7	C9	1.512539
C7	C8	1.491410
C8	C12	1.479493
C8	H24	1.085647
C8	C9	1.540858
C9	C13	1.468905
C9	H25	1.083827
C10	H28	1.091926
C10	H27	1.091070
C10	H26	1.091969
C11	H31	1.091640
C11	H29	1.085333
C11	H30	1.092041
C12	H32	1.084883
C12	C14	1.337537
C14	C16	1.499006
C14	C15	1.498005
C15	H35	1.090099
C15	H33	1.094029
C15	H34	1.093459
C16	H37	1.089363
C16	H38	1.092166
C16	H36	1.094191
C17	H39	1.089774
C17	H40	1.087109
C18	C20	1.507083
C20	H42	1.093722
C20	H41	1.093071
C21	H43	1.092439
C21	C22	1.461929
C21	H44	1.090600
C22	C23	1.201015
C23	H45	1.067107

Solvation input


CPCM Dielectric	-0.04321788Eh
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	-1071.54296957	Eh
Nuclear Repulsion	2051.52761348	Eh
Electronic Energy	-3123.07058305	Eh
One Electron Energy	-5535.71873452	Eh
Two Electron Energy	2412.64815147	Eh
Potential Energy	-2138.40731736	Eh
Kinetic Energy	1066.86434779	Eh
Virial Ratio	2.00438540
Dispersion correction	-0.024894318	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.86740	-19.25801	-0.39060
y	-15.88683	14.45491	-1.43192
z	1.52145	-1.78345	-0.26200
μ [Debye]			3.83096

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54296957	Eh
Final Single Point Energy	-1071.56786389
CPCM Dielectric	-0.04321788	Eh
Nuclear Repulsion	2051.52761348	Eh
Dispersion correction	-0.024894318	Eh

Report data

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