ferimzone_E_CONF14_water

Title:	ferimzone_E_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401708
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18N4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
ferimzone_E_CONF14_water
N	-0.192426	1.290122	0.643041
N	0.303921	0.146498	0.144650
N	1.928454	-1.184605	-0.691041
N	2.436603	1.043039	-0.024849
C	-2.385455	0.209393	0.755701
C	-3.134473	0.065691	-0.418141
C	-1.436846	1.345046	0.920856
C	-2.533846	-0.701683	1.798864
C	-4.029158	-0.998577	-0.504162
C	-3.010934	1.044665	-1.548166
C	-3.432036	-1.753198	1.697259
C	-4.182431	-1.899191	0.539724
C	-1.995030	2.615490	1.466886
C	3.194851	-1.372839	-1.038815
C	3.706349	0.847089	-0.372546
C	1.615093	0.015471	-0.199564
C	4.139064	-0.364444	-0.890352
C	3.581837	-2.702860	-1.596632
C	4.660953	1.981224	-0.192963
H	-1.945074	-0.579520	2.700098
H	-4.615186	-1.121665	-1.407090
H	-3.595361	1.946578	-1.352279
H	-1.980579	1.359996	-1.712743
H	-3.379669	0.615364	-2.478854
H	-3.541445	-2.453651	2.514602
H	-4.885811	-2.716475	0.446369
H	-1.231327	3.387184	1.548013
H	-2.800389	2.988232	0.829603
H	-2.430348	2.449370	2.454855
H	5.172188	-0.517929	-1.171306
H	-0.292898	-0.659184	-0.005871
H	4.334653	-3.178884	-0.966709
H	2.725276	-3.368529	-1.672967
H	4.023786	-2.590781	-2.587486
H	4.179074	2.839365	0.269488
H	5.505531	1.679885	0.427708
H	5.070974	2.293035	-1.154694

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	N2	1.342620
N1	C7	1.276236
N2	C16	1.361919
N2	H31	1.013890
N3	C16	1.334139
N3	C14	1.326703
N4	C16	1.327140
N4	C15	1.330994
C5	C7	1.488907
C5	C8	1.392935
C5	C6	1.399851
C6	C9	1.393028
C6	C10	1.500203
C7	C13	1.491223
C8	H20	1.083420
C8	C11	1.386634
C9	C12	1.387190
C9	H21	1.083447
C10	H23	1.090023
C10	H22	1.092416
C10	H24	1.089241
C11	C12	1.387189
C11	H25	1.081968
C12	H26	1.082318
C13	H27	1.088731
C13	H28	1.092552
C13	H29	1.092328
C14	C17	1.389403
C14	C18	1.493276
C15	C19	1.493245
C15	C17	1.386787
C17	H30	1.081590
C18	H34	1.090721
C18	H33	1.087492
C18	H32	1.090933
C19	H37	1.090995
C19	H35	1.087416
C19	H36	1.090573

Solvation input


CPCM Dielectric	-0.02826512Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-801.51223898	Eh
Nuclear Repulsion	1350.39779865	Eh
Electronic Energy	-2151.91003763	Eh
One Electron Energy	-3766.65436961	Eh
Two Electron Energy	1614.74433198	Eh
Potential Energy	-1599.44643419	Eh
Kinetic Energy	797.93419521	Eh
Virial Ratio	2.00448413
Dispersion correction	-0.014802353	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.31491	-0.56714	-0.25224
y	2.20040	-2.87922	-0.67882
z	-3.29183	2.86054	-0.43129
μ [Debye]			2.14240

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-801.51223898	Eh
Final Single Point Energy	-801.52704133
CPCM Dielectric	-0.02826512	Eh
Nuclear Repulsion	1350.39779865	Eh
Dispersion correction	-0.014802353	Eh

Report data

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