ferimzone_E_CONF13_octanol

Title:	ferimzone_E_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401715
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_CONF13_octanol
N	-0.219070	1.291206	0.599837
N	0.280111	0.145493	0.114224
N	1.938315	-1.190516	-0.653263
N	2.403537	1.061077	-0.051279
C	-2.413709	0.217928	0.742313
C	-3.060649	-0.012601	-0.478631
C	-1.457526	1.350309	0.892530
C	-2.670183	-0.602048	1.837317
C	-3.963650	-1.069467	-0.558169
C	-2.798011	0.862105	-1.668898
C	-3.570596	-1.652638	1.739038
C	-4.220586	-1.883180	0.536276
C	-2.001293	2.630084	1.434660
C	3.211408	-1.371514	-0.977189
C	3.680245	0.875803	-0.373367
C	1.598760	0.017986	-0.204889
C	4.139630	-0.344641	-0.848487
C	3.619198	-2.717021	-1.482730
C	4.608849	2.035291	-0.212154
H	-2.160416	-0.415202	2.775189
H	-4.474164	-1.257663	-1.495304
H	-3.093772	1.896449	-1.479524
H	-1.740673	0.875912	-1.940965
H	-3.354483	0.516235	-2.539402
H	-3.761918	-2.284631	2.596538
H	-4.927474	-2.698252	0.446514
H	-2.811395	3.005761	0.804498
H	-2.425581	2.479920	2.430417
H	-1.227093	3.393649	1.498123
H	5.179238	-0.491221	-1.109812
H	-0.298819	-0.680549	0.007951
H	4.353895	-3.173019	-0.816769
H	2.764221	-3.385437	-1.560583
H	4.088256	-2.636804	-2.464472
H	5.459665	1.768779	0.416548
H	5.013481	2.342989	-1.178100
H	4.100401	2.887413	0.233979

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	1.340768
N1	C7	1.273945
N2	C16	1.362691
N2	H31	1.014297
N3	C16	1.332972
N3	C14	1.326067
N4	C16	1.326386
N4	C15	1.329681
C5	C7	1.489677
C5	C8	1.391824
C5	C6	1.400849
C6	C9	1.392373
C6	C10	1.500275
C7	C13	1.492452
C8	H20	1.083687
C8	C11	1.387134
C9	C12	1.387788
C9	H21	1.083635
C10	H23	1.091868
C10	H22	1.092339
C10	H24	1.089525
C11	C12	1.386461
C11	H25	1.082278
C12	H26	1.082631
C13	H29	1.089240
C13	H27	1.092933
C13	H28	1.092750
C14	C17	1.390190
C14	C18	1.494073
C15	C19	1.494225
C15	C17	1.387897
C17	H30	1.081925
C18	H34	1.090994
C18	H33	1.088038
C18	H32	1.091429
C19	H36	1.091539
C19	H37	1.087964
C19	H35	1.090955

Solvation input


CPCM Dielectric	-0.02450872Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-801.52017051	Eh
Nuclear Repulsion	1351.95789785	Eh
Electronic Energy	-2153.47806836	Eh
One Electron Energy	-3769.66504811	Eh
Two Electron Energy	1616.18697975	Eh
Potential Energy	-1599.44920361	Eh
Kinetic Energy	797.92903310	Eh
Virial Ratio	2.00450057
Dispersion correction	-0.014889769	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.75016	-0.93605	-0.18588
y	1.98633	-2.65319	-0.66685
z	-3.25067	2.90417	-0.34650
μ [Debye]			1.96773

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-801.52017051	Eh
Final Single Point Energy	-801.53506028
CPCM Dielectric	-0.02450872	Eh
Nuclear Repulsion	1351.95789785	Eh
Dispersion correction	-0.014889769	Eh

Report data

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