imazethapyr_CONF39_water

Title:	imazethapyr_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430009
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_CONF39_water
O	3.285061	1.760956	1.468451
O	-1.684717	-2.835734	1.354969
O	0.064194	-1.517699	1.787533
N	1.378147	0.044312	-0.982981
N	1.118987	1.193113	0.924085
N	-1.474743	1.248909	-0.977520
C	2.695341	0.534585	-0.593339
C	3.730143	-0.597196	-0.446487
C	2.466057	1.239857	0.738098
C	3.143517	1.599510	-1.597929
C	3.311159	-1.635360	0.588910
C	4.038180	-1.278448	-1.774238
C	0.557916	0.457435	-0.103327
C	-0.915284	0.315658	-0.220951
C	-1.645804	-0.725418	0.348246
C	-3.608068	0.186423	-0.702915
C	-3.010664	-0.783295	0.086072
C	-2.780369	1.185743	-1.199965
C	-5.083134	0.195529	-0.964965
C	-0.990000	-1.717160	1.231429
C	-5.839229	0.948793	0.125632
H	4.647373	-0.115028	-0.092376
H	3.169906	1.192467	-2.606751
H	2.459104	2.449267	-1.601390
H	4.139823	1.965190	-1.348796
H	4.108645	-2.367374	0.722060
H	3.113038	-1.200382	1.569890
H	2.421669	-2.180392	0.272097
H	3.144785	-1.722874	-2.214484
H	4.759700	-2.081843	-1.619142
H	4.471661	-0.597048	-2.505752
H	0.622549	1.543070	1.732282
H	-3.617477	-1.577659	0.501846
H	-3.195799	1.973154	-1.819300
H	-5.278148	0.658633	-1.933895
H	-5.448510	-0.831206	-1.024047
H	-6.910813	0.943224	-0.073958
H	-5.514332	1.988253	0.183414
H	-5.678387	0.493421	1.103553
H	-1.241066	-3.442978	1.968931

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	1.214795
O2	C20	1.322536
O2	H40	0.970835
O3	C20	1.208454
N4	C7	1.458488
N4	C13	1.271708
N5	H32	1.010991
N5	C9	1.360652
N5	C13	1.382606
N6	C14	1.325273
N6	C18	1.325945
C7	C9	1.524042
C7	C10	1.531055
C7	C8	1.540555
C8	H22	1.095076
C8	C11	1.524919
C8	C12	1.523783
C10	H23	1.088165
C10	H24	1.091110
C10	H25	1.090144
C11	H26	1.090668
C11	H27	1.091228
C11	H28	1.090240
C12	H31	1.089644
C12	H29	1.090635
C12	H30	1.090912
C13	C14	1.484673
C14	C15	1.393371
C15	C17	1.391017
C15	C20	1.481095
C16	C17	1.385549
C16	C19	1.498190
C16	C18	1.389527
C17	H33	1.082638
C18	H34	1.084516
C19	H36	1.091410
C19	H35	1.091477
C19	C21	1.525938
C21	H39	1.090671
C21	H37	1.090027
C21	H38	1.090584

Solvation input


CPCM Dielectric	-0.04991852Eh
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	-973.13804294	Eh
Nuclear Repulsion	1723.24839170	Eh
Electronic Energy	-2696.38643463	Eh
One Electron Energy	-4747.56910943	Eh
Two Electron Energy	2051.18267480	Eh
Potential Energy	-1942.07947063	Eh
Kinetic Energy	968.94142769	Eh
Virial Ratio	2.00433113
Dispersion correction	-0.020014881	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.56905	-4.31611	-3.74706
y	-2.10789	0.90319	-1.20470
z	-7.96499	8.00518	0.04018
μ [Debye]			10.00494

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-973.13804294	Eh
Final Single Point Energy	-973.15805782
CPCM Dielectric	-0.04991852	Eh
Nuclear Repulsion	1723.2483917	Eh
Dispersion correction	-0.020014881	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License