ferimzone_E_CONF11_water

Title:	ferimzone_E_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401711
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_CONF11_water
N	-0.282122	1.354082	0.467924
N	0.277696	0.171516	0.173741
N	1.997625	-1.191404	-0.371510
N	2.364873	1.144978	-0.109713
C	-2.480065	0.264811	0.607133
C	-2.797484	-0.364882	-0.603475
C	-1.540568	1.416139	0.674940
C	-3.081566	-0.161904	1.791715
C	-3.711067	-1.418825	-0.579938
C	-2.193256	0.055097	-1.911251
C	-3.981095	-1.213683	1.796077
C	-4.295410	-1.846269	0.600673
C	-2.127688	2.742631	1.028735
C	3.285384	-1.363735	-0.655950
C	3.649954	0.967315	-0.393060
C	1.605214	0.052776	-0.112191
C	4.164609	-0.292538	-0.678664
C	3.741247	-2.753895	-0.946759
C	4.538874	2.166877	-0.398696
H	-2.837810	0.338865	2.720791
H	-3.969851	-1.907944	-1.511421
H	-2.897050	-0.102446	-2.727903
H	-1.903127	1.104912	-1.919378
H	-1.301636	-0.532239	-2.141572
H	-4.435615	-1.534243	2.723909
H	-5.000799	-2.666802	0.586435
H	-1.364137	3.517677	1.058840
H	-2.891247	3.030557	0.303012
H	-2.620050	2.704185	2.003007
H	5.211263	-0.429960	-0.911433
H	-0.268370	-0.682937	0.166595
H	3.164504	-3.185361	-1.765255
H	4.795171	-2.781134	-1.215401
H	3.592317	-3.394647	-0.076696
H	5.033779	2.274503	-1.364669
H	3.982254	3.076903	-0.189998
H	5.325525	2.062595	0.349902

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	1.341045
N1	C7	1.276868
N2	C16	1.363144
N2	H31	1.014066
N3	C16	1.330119
N3	C14	1.330010
N4	C16	1.330411
N4	C15	1.327887
C5	C7	1.487551
C5	C8	1.395394
C5	C6	1.401014
C6	C10	1.500584
C6	C9	1.394985
C7	C13	1.493138
C8	C11	1.383984
C8	H20	1.083221
C9	H21	1.083451
C9	C12	1.384921
C10	H24	1.092244
C10	H23	1.089198
C10	H22	1.089526
C11	H25	1.081767
C11	C12	1.388506
C12	H26	1.082151
C13	H29	1.092293
C13	H27	1.088399
C13	H28	1.092061
C14	C17	1.386007
C14	C18	1.491619
C15	C19	1.493037
C15	C17	1.390564
C17	H30	1.080995
C18	H33	1.087964
C18	H32	1.090289
C18	H34	1.090758
C19	H35	1.090696
C19	H36	1.086981
C19	H37	1.090914

Solvation input


CPCM Dielectric	-0.02822778Eh
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	-801.51262164	Eh
Nuclear Repulsion	1355.34460700	Eh
Electronic Energy	-2156.85722864	Eh
One Electron Energy	-3776.51780612	Eh
Two Electron Energy	1619.66057747	Eh
Potential Energy	-1599.44661598	Eh
Kinetic Energy	797.93399433	Eh
Virial Ratio	2.00448487
Dispersion correction	-0.014893607	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.54332	-1.68610	-0.14278
y	0.80569	-1.61273	-0.80705
z	-3.73095	3.39821	-0.33275
μ [Debye]			2.24835

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-801.51262164	Eh
Final Single Point Energy	-801.52751525
CPCM Dielectric	-0.02822778	Eh
Nuclear Repulsion	1355.344607	Eh
Dispersion correction	-0.014893607	Eh

Report data

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