imazethapyr_CONF38_water

Title:	imazethapyr_CONF38_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430010
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_CONF38_water
O	3.474272	1.797608	1.172174
O	-1.744091	-2.514854	1.881822
O	0.141334	-1.326970	1.983912
N	1.274864	-0.016558	-0.941528
N	1.244291	1.300075	0.873007
N	-1.493660	1.368226	-0.782743
C	2.644153	0.431980	-0.711054
C	3.635025	-0.736833	-0.556611
C	2.569315	1.258559	0.567376
C	3.049469	1.386165	-1.837121
C	3.272684	-1.659656	0.601107
C	3.784438	-1.545862	-1.839253
C	0.558952	0.512470	-0.033238
C	-0.924215	0.447172	-0.018646
C	-1.658533	-0.516108	0.670156
C	-3.647330	0.428871	-0.300188
C	-3.039917	-0.521891	0.504382
C	-2.813625	1.360087	-0.907185
C	-5.123665	0.425241	-0.554742
C	-0.984613	-1.478349	1.572507
C	-5.478942	-0.470806	-1.737506
H	4.602666	-0.276120	-0.332584
H	4.076885	1.723488	-1.699747
H	2.975959	0.896294	-2.805923
H	2.402810	2.264443	-1.860846
H	2.345664	-2.199237	0.409329
H	4.056805	-2.404456	0.737833
H	3.168189	-1.131702	1.550087
H	4.176574	-0.954644	-2.665996
H	2.834439	-1.979167	-2.153712
H	4.480527	-2.370055	-1.677491
H	0.838786	1.741884	1.687154
H	-3.653574	-1.254989	1.011996
H	-3.237629	2.138964	-1.531488
H	-5.647578	0.081151	0.338517
H	-5.463357	1.443507	-0.751109
H	-4.984758	-0.133261	-2.649212
H	-6.554051	-0.464597	-1.916824
H	-5.175361	-1.502247	-1.555704
H	-1.276356	-3.105141	2.494020

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	1.214620
O2	C20	1.321675
O2	H40	0.970567
O3	C20	1.208274
N4	C7	1.459197
N4	C13	1.271767
N5	H32	1.011170
N5	C9	1.360449
N5	C13	1.382495
N6	C18	1.325843
N6	C14	1.325312
C7	C9	1.524210
C7	C10	1.530613
C7	C8	1.540066
C8	H22	1.094885
C8	C11	1.524206
C8	C12	1.523818
C10	H23	1.090065
C10	H25	1.090918
C10	H24	1.088097
C11	H27	1.090077
C11	H28	1.090971
C11	H26	1.089630
C12	H29	1.089410
C12	H30	1.090475
C12	H31	1.090872
C13	C14	1.484675
C14	C15	1.393406
C15	C17	1.391307
C15	C20	1.481321
C16	C19	1.498124
C16	C18	1.389486
C16	C17	1.385724
C17	H33	1.082441
C18	H34	1.084520
C19	H35	1.091235
C19	H36	1.091245
C19	C21	1.525796
C21	H37	1.090579
C21	H39	1.090451
C21	H38	1.089978

Solvation input


CPCM Dielectric	-0.04989537Eh
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	-973.13799259	Eh
Nuclear Repulsion	1724.30483800	Eh
Electronic Energy	-2697.44283060	Eh
One Electron Energy	-4749.75188238	Eh
Two Electron Energy	2052.30905178	Eh
Potential Energy	-1942.08926385	Eh
Kinetic Energy	968.95127125	Eh
Virial Ratio	2.00432088
Dispersion correction	-0.019998911	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.35158	-4.14576	-3.79418
y	-6.34244	5.30249	-1.03994
z	-12.48685	12.86220	0.37535
μ [Debye]			10.04514

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-973.13799259	Eh
Final Single Point Energy	-973.15799151
CPCM Dielectric	-0.04989537	Eh
Nuclear Repulsion	1724.304838	Eh
Dispersion correction	-0.019998911	Eh

Report data

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