ferimzone_Z_CONF12_water

Title:	ferimzone_Z_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401695
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_Z_CONF12_water
N	-0.341214	1.400060	0.149807
N	0.243010	0.191954	0.191214
N	1.980887	-1.231524	0.440440
N	2.334213	1.117495	0.585823
C	-2.473025	0.280953	-0.279481
C	-2.792108	-0.165238	-1.567142
C	-1.595341	1.466281	-0.079480
C	-2.986342	-0.374728	0.837571
C	-3.635892	-1.266789	-1.693958
C	-2.272538	0.531635	-2.789771
C	-3.828079	-1.466812	0.692215
C	-4.154527	-1.911419	-0.580817
C	-2.244705	2.808180	-0.130597
C	3.272462	-1.442958	0.657396
C	3.629762	0.899344	0.800368
C	1.577720	0.039995	0.416907
C	4.152597	-0.384322	0.845540
C	3.757304	-2.854447	0.696767
C	4.514909	2.086893	0.992542
H	-2.728488	-0.020040	1.828252
H	-3.889194	-1.624345	-2.684897
H	-1.259289	0.908888	-2.654548
H	-2.265892	-0.139420	-3.647887
H	-2.901752	1.385079	-3.052105
H	-4.223531	-1.966394	1.566618
H	-4.809172	-2.763682	-0.708604
H	-2.738698	2.963164	-1.092805
H	-3.020677	2.887684	0.634155
H	-1.522359	3.608651	0.021011
H	5.206147	-0.555519	1.020081
H	-0.298646	-0.655349	0.061771
H	4.179847	-3.086560	1.675514
H	2.953539	-3.557960	0.493468
H	4.550437	-3.010727	-0.035138
H	5.326284	2.083734	0.263551
H	3.962056	3.017860	0.891183
H	4.977443	2.065046	1.980402

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	1.342592
N1	C7	1.276633
N2	C16	1.362160
N2	H31	1.013937
N3	C16	1.334113
N3	C14	1.326627
N4	C16	1.327336
N4	C15	1.331190
C5	C7	1.488399
C5	C8	1.393276
C5	C6	1.399633
C6	C9	1.393366
C6	C10	1.500136
C7	C13	1.491637
C8	H20	1.083393
C8	C11	1.386469
C9	H21	1.083498
C9	C12	1.386944
C10	H22	1.089623
C10	H24	1.092289
C10	H23	1.089368
C11	C12	1.387391
C11	H25	1.081917
C12	H26	1.082239
C13	H28	1.092382
C13	H29	1.088817
C13	H27	1.092654
C14	C17	1.389513
C14	C18	1.492958
C15	C19	1.493549
C15	C17	1.386793
C17	H30	1.081545
C18	H32	1.091038
C18	H33	1.087336
C18	H34	1.090490
C19	H37	1.091001
C19	H36	1.087483
C19	H35	1.090765

Solvation input


CPCM Dielectric	-0.02819039Eh
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	-801.51219224	Eh
Nuclear Repulsion	1349.75594834	Eh
Electronic Energy	-2151.26814058	Eh
One Electron Energy	-3765.37647347	Eh
Two Electron Energy	1614.10833289	Eh
Potential Energy	-1599.44327638	Eh
Kinetic Energy	797.93108414	Eh
Virial Ratio	2.00448799
Dispersion correction	-0.014754956	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.45614	-1.57961	-0.12347
y	1.37365	-2.15270	-0.77905
z	-3.31869	3.04393	-0.27476
μ [Debye]			2.12307

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-801.51219224	Eh
Final Single Point Energy	-801.52694719
CPCM Dielectric	-0.02819039	Eh
Nuclear Repulsion	1349.75594834	Eh
Dispersion correction	-0.014754956	Eh

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