imazethapyr_CONF9_octanol

Title:	imazethapyr_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430018
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H19N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
imazethapyr_CONF9_octanol
O	3.325205	2.561816	-0.114734
O	-0.233432	-2.300040	1.239016
O	-0.887235	-2.827546	-0.834159
N	1.309400	-0.333505	-0.444326
N	1.140174	1.846340	0.032385
N	-1.597533	1.636502	0.080750
C	2.655688	0.216393	-0.505578
C	3.576600	-0.457342	0.538268
C	2.478584	1.698020	-0.174245
C	3.202353	0.095475	-1.927092
C	3.072087	-0.268737	1.965802
C	3.780388	-1.938363	0.244643
C	0.528291	0.619329	-0.132989
C	-0.923684	0.494931	0.032299
C	-1.551875	-0.746669	0.096356
C	-3.653059	0.419831	0.207842
C	-2.936856	-0.769056	0.165927
C	-2.915308	1.599795	0.172759
C	-5.150642	0.439096	0.244373
C	-0.829660	-2.054856	0.086243
C	-5.750081	0.392521	-1.158683
H	4.544418	0.048034	0.451659
H	3.184212	-0.940500	-2.260940
H	2.605908	0.678710	-2.630100
H	4.230541	0.455647	-1.974444
H	2.111821	-0.760924	2.126205
H	3.780581	-0.707034	2.670398
H	2.963958	0.781299	2.243674
H	2.833601	-2.479604	0.245574
H	4.415390	-2.385147	1.010989
H	4.267998	-2.113025	-0.714305
H	0.660787	2.706487	0.258658
H	-3.461601	-1.716761	0.207058
H	-3.421865	2.558140	0.221597
H	-5.512245	-0.411333	0.825548
H	-5.491548	1.340598	0.757474
H	-5.441244	-0.506873	-1.693083
H	-5.440661	1.254891	-1.750744
H	-6.839516	0.394273	-1.111634
H	0.219223	-3.159543	1.210123

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	C9	1.210972
O2	H40	0.971842
O2	C20	1.320791
O3	C20	1.203123
N4	C7	1.455552
N4	C13	1.270809
N5	H32	1.010378
N5	C9	1.362364
N5	C13	1.381052
N6	C18	1.321493
N6	C14	1.326501
C7	C9	1.528518
C7	C10	1.527798
C7	C8	1.546484
C8	C11	1.525765
C8	C12	1.523538
C8	H22	1.095252
C10	H25	1.090475
C10	H24	1.090931
C10	H23	1.088590
C11	H28	1.091550
C11	H27	1.091111
C11	H26	1.090912
C12	H29	1.090572
C12	H31	1.089886
C12	H30	1.090931
C13	C14	1.466638
C14	C15	1.392946
C15	C17	1.386908
C15	C20	1.494339
C16	C18	1.392057
C16	C19	1.498152
C16	C17	1.388581
C17	H33	1.084064
C18	H34	1.085085
C19	H36	1.091877
C19	H35	1.091673
C19	C21	1.526454
C21	H39	1.090452
C21	H37	1.090813
C21	H38	1.090852

Solvation input


CPCM Dielectric	-0.03695371Eh
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	-973.14239951	Eh
Nuclear Repulsion	1733.26653058	Eh
Electronic Energy	-2706.40893009	Eh
One Electron Energy	-4766.94737156	Eh
Two Electron Energy	2060.53844147	Eh
Potential Energy	-1942.10635975	Eh
Kinetic Energy	968.96396024	Eh
Virial Ratio	2.00431228
Dispersion correction	-0.020374410	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.58264	-2.99944	-2.41680
y	-4.36379	3.84890	-0.51490
z	0.19135	0.86896	1.06031
μ [Debye]			6.83470

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-973.14239951	Eh
Final Single Point Energy	-973.16277392
CPCM Dielectric	-0.03695371	Eh
Nuclear Repulsion	1733.26653058	Eh
Dispersion correction	-0.020374410	Eh

Report data

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