Imiprothrin_RS_CONF7_water

Title:	Imiprothrin_RS_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418367
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_CONF7_water
O	0.758295	1.870946	-1.075532
O	1.129814	1.232722	1.034361
O	-1.518808	2.405243	2.020802
O	-1.670160	0.289393	-2.016447
N	-1.402430	1.618876	-0.141486
N	-2.409250	-0.334796	0.074823
C	3.866024	0.172868	0.082768
C	2.920014	-0.894798	-0.340181
C	2.637040	0.573838	-0.710242
C	5.159872	0.280586	-0.691297
C	4.037491	0.542603	1.535899
C	2.057665	-1.649871	0.595831
C	1.472566	1.242557	-0.123995
C	1.084966	-2.478488	0.201320
C	0.281605	-3.268714	1.186995
C	0.716840	-2.665002	-1.243000
C	-0.443694	2.526156	-0.703538
C	-1.753936	1.567627	1.185086
C	-1.827687	0.475905	-0.827804
C	-2.512356	0.283046	1.371702
C	-3.101292	-1.550254	-0.269577
C	-4.522999	-1.333464	-0.529770
C	-5.692014	-1.143966	-0.731848
H	3.229989	-1.459351	-1.215254
H	2.810061	0.821037	-1.750718
H	5.910133	-0.392648	-0.272472
H	5.031008	0.021405	-1.742726
H	5.559566	1.295104	-0.642792
H	4.329958	1.589543	1.631558
H	3.155309	0.389109	2.149275
H	4.841311	-0.059804	1.963162
H	2.251325	-1.549048	1.658732
H	-0.790385	-3.116861	1.036895
H	0.455803	-4.340045	1.055944
H	0.521680	-3.010977	2.218263
H	1.587446	-2.703265	-1.899016
H	0.149176	-3.583257	-1.393958
H	0.094253	-1.839785	-1.597577
H	-0.262181	3.325009	0.014250
H	-0.824730	2.960627	-1.623309
H	-2.052419	-0.323531	2.154712
H	-3.547653	0.489864	1.656893
H	-2.979689	-2.261334	0.549350
H	-2.624389	-2.001219	-1.140429
H	-6.730732	-0.977170	-0.911173

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	1.345540
O1	C17	1.418611
O2	C13	1.208042
O3	C18	1.206361
O4	C19	1.213455
N5	C17	1.434655
N5	C19	1.399378
N5	C18	1.373308
N6	C21	1.440441
N6	C20	1.440227
N6	C19	1.345432
C7	C11	1.509203
C7	C10	1.511563
C7	C9	1.516589
C7	C8	1.487861
C8	H24	1.086535
C8	C12	1.479831
C8	C9	1.540750
C9	C13	1.465220
C9	H25	1.083344
C10	H28	1.091492
C10	H26	1.091581
C10	H27	1.090543
C11	H29	1.091225
C11	H30	1.085373
C11	H31	1.091593
C12	H32	1.085094
C12	C14	1.337306
C14	C16	1.502120
C14	C15	1.497131
C15	H34	1.093284
C15	H33	1.093047
C15	H35	1.089761
C16	H36	1.090768
C16	H38	1.092851
C16	H37	1.090056
C17	H39	1.089189
C17	H40	1.086247
C18	C20	1.503388
C20	H41	1.092054
C20	H42	1.093594
C21	C22	1.461489
C21	H43	1.091359
C21	H44	1.090499
C22	C23	1.201391
C23	H45	1.067199

Solvation input


CPCM Dielectric	-0.05286799Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1071.53520571	Eh
Nuclear Repulsion	2063.58076742	Eh
Electronic Energy	-3135.11597313	Eh
One Electron Energy	-5559.97493866	Eh
Two Electron Energy	2424.85896553	Eh
Potential Energy	-2138.40281834	Eh
Kinetic Energy	1066.86761263	Eh
Virial Ratio	2.00437504
Dispersion correction	-0.025491163	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.91674	-19.15275	-0.23601
y	-15.98866	14.42811	-1.56054
z	1.76486	-1.94356	-0.17870
μ [Debye]			4.03733

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.53520571	Eh
Final Single Point Energy	-1071.56069687
CPCM Dielectric	-0.05286799	Eh
Nuclear Repulsion	2063.58076742	Eh
Dispersion correction	-0.025491163	Eh

Report data

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