imazethapyr_CONF12_water

Title:	imazethapyr_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430016
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_CONF12_water
O	3.357852	2.540656	-0.170489
O	-0.536865	-2.566206	0.718775
O	-0.651130	-2.577294	-1.518183
N	1.358959	-0.378825	-0.349069
N	1.162036	1.845190	-0.183757
N	-1.568141	1.644407	-0.141910
C	2.709196	0.162514	-0.305340
C	3.467045	-0.349470	0.943069
C	2.510341	1.671489	-0.207747
C	3.451368	-0.150752	-1.602078
C	2.801360	0.085971	2.244799
C	3.643367	-1.862674	0.926250
C	0.557048	0.605223	-0.261838
C	-0.903488	0.499416	-0.239495
C	-1.546310	-0.732840	-0.317054
C	-3.638016	0.444419	-0.196092
C	-2.932538	-0.746588	-0.300838
C	-2.889873	1.614554	-0.116571
C	-5.132849	0.470237	-0.115074
C	-0.831918	-2.038041	-0.455983
C	-5.617475	0.235035	1.312905
H	4.458465	0.112891	0.896864
H	3.489847	-1.223885	-1.778510
H	2.956793	0.309119	-2.458466
H	4.473208	0.226065	-1.555228
H	2.748802	1.170320	2.351615
H	1.790126	-0.313723	2.337504
H	3.374727	-0.285081	3.095137
H	2.682183	-2.377281	0.958445
H	4.213209	-2.176047	1.801980
H	4.185635	-2.213667	0.048765
H	0.671113	2.726280	-0.125172
H	-3.467733	-1.686823	-0.367862
H	-3.391058	2.572683	-0.035048
H	-5.500557	1.433045	-0.474000
H	-5.546888	-0.295353	-0.773628
H	-6.706488	0.249318	1.356590
H	-5.244651	1.006683	1.987272
H	-5.280054	-0.730757	1.690588
H	-0.101688	-3.427623	0.603117

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	1.214543
O2	H40	0.972006
O2	C20	1.321390
O3	C20	1.204885
N4	C7	1.455369
N4	C13	1.272408
N5	H32	1.010325
N5	C9	1.359659
N5	C13	1.381892
N6	C18	1.322312
N6	C14	1.327513
C7	C10	1.526592
C7	C9	1.525147
C7	C8	1.547575
C8	C12	1.523535
C8	H22	1.094909
C8	C11	1.525532
C10	H24	1.090636
C10	H25	1.090111
C10	H23	1.088220
C11	H26	1.090864
C11	H28	1.090644
C11	H27	1.091304
C12	H31	1.089601
C12	H30	1.090791
C12	H29	1.090748
C13	C14	1.464534
C14	C15	1.392009
C15	C17	1.386391
C15	C20	1.494392
C16	C19	1.497250
C16	C18	1.391135
C16	C17	1.388225
C17	H33	1.083959
C18	H34	1.084363
C19	H35	1.091346
C19	C21	1.526207
C19	H36	1.091444
C21	H37	1.089982
C21	H39	1.090528
C21	H38	1.090509

Solvation input


CPCM Dielectric	-0.04527371Eh
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	-973.13888197	Eh
Nuclear Repulsion	1732.49646793	Eh
Electronic Energy	-2705.63534990	Eh
One Electron Energy	-4765.53370056	Eh
Two Electron Energy	2059.89835066	Eh
Potential Energy	-1942.10267792	Eh
Kinetic Energy	968.96379595	Eh
Virial Ratio	2.00430882
Dispersion correction	-0.020112749	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.12732	-2.92444	-2.79711
y	-4.38532	3.61336	-0.77196
z	8.92680	-7.86639	1.06042
μ [Debye]			7.85257

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-973.13888197	Eh
Final Single Point Energy	-973.15899472
CPCM Dielectric	-0.04527371	Eh
Nuclear Repulsion	1732.49646793	Eh
Dispersion correction	-0.020112749	Eh

Report data

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