Dimpropyridaz_CONF45_gas

Title:	Dimpropyridaz_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348939
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H23N5O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
Dimpropyridaz_CONF45_gas
O	1.645527	-2.804507	1.073021
N	-1.863506	-0.170297	0.286693
N	-2.005527	-0.698102	1.502494
N	2.420701	-0.878494	0.175678
N	1.544358	2.614943	0.893732
N	2.095268	3.263144	-0.108141
C	-2.938543	0.652777	-0.250593
C	-4.252813	-0.138250	-0.293662
C	-3.008356	1.953087	0.542136
C	-0.652113	-0.404430	-0.251487
C	-5.380429	0.713672	-0.868703
C	-4.093114	-1.421239	-1.103692
C	0.041001	-1.140655	0.696124
C	-0.873453	-1.307755	1.753007
C	-0.270329	0.033279	-1.620426
C	1.403528	-1.686766	0.678736
C	3.688140	-1.533079	-0.151811
C	2.332011	0.506505	0.057377
C	3.658979	-2.252352	-1.490800
C	2.948120	1.200151	-0.967500
C	1.659974	1.308263	0.995575
C	2.792513	2.579848	-0.994703
H	-2.655669	0.887880	-1.280709
H	-4.509390	-0.407604	0.735097
H	-3.357373	1.768927	1.557844
H	-2.024378	2.419296	0.602184
H	-3.681427	2.665269	0.068381
H	-5.617541	1.572801	-0.242440
H	-6.292438	0.123371	-0.960501
H	-5.132271	1.084460	-1.866594
H	-5.031632	-1.975609	-1.132275
H	-3.338714	-2.085291	-0.683226
H	-3.814479	-1.203305	-2.138322
H	-0.720963	-1.836163	2.681100
H	0.649992	-0.454755	-1.930431
H	-1.034694	-0.234363	-2.350868
H	-0.112747	1.111932	-1.679824
H	4.469352	-0.773652	-0.135762
H	3.920484	-2.239092	0.643833
H	2.910533	-3.043278	-1.493995
H	3.438398	-1.573212	-2.315531
H	4.626567	-2.713047	-1.690204
H	3.513159	0.703595	-1.744860
H	1.196316	0.874802	1.871645
H	3.242836	3.167411	-1.785395

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	C16	1.209698
N2	C10	1.346079
N2	N3	1.333012
N2	C7	1.456651
N3	C14	1.309971
N4	C16	1.393202
N4	C17	1.463602
N4	C18	1.392869
N5	N6	1.314312
N5	C21	1.315732
N6	C22	1.318725
C7	C8	1.534563
C7	H23	1.093814
C7	C9	1.524500
C8	C11	1.525766
C8	C12	1.525684
C8	H24	1.093951
C9	H26	1.090490
C9	H27	1.088426
C9	H25	1.089674
C10	C15	1.487058
C10	C13	1.385785
C11	H28	1.089280
C11	H30	1.093093
C11	H29	1.090249
C12	H33	1.093431
C12	H31	1.090394
C12	H32	1.089438
C13	C16	1.467998
C13	C14	1.407533
C14	H34	1.078807
C15	H35	1.086863
C15	H37	1.091720
C15	H36	1.090611
C17	H38	1.089623
C17	C19	1.520229
C17	H39	1.088801
C18	C21	1.405228
C18	C20	1.382428
C19	H42	1.090059
C19	H41	1.090903
C19	H40	1.088919
C20	H43	1.081723
C20	C22	1.388711
C21	H44	1.081834
C22	H45	1.083150

Total SCF energy

	Value	Units
Total Energy	-972.58727596	Eh
Nuclear Repulsion	1901.71156155	Eh
Electronic Energy	-2874.29883750	Eh
One Electron Energy	-5096.77433606	Eh
Two Electron Energy	2222.47549855	Eh
Potential Energy	-1940.93296591	Eh
Kinetic Energy	968.34568995	Eh
Virial Ratio	2.00438024
Dispersion correction	-0.025395401	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.27641	18.55022	0.27382
y	-2.01369	1.83239	-0.18130
z	-14.36883	12.56157	-1.80726
μ [Debye]			4.66890

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-972.58727596	Eh
Final Single Point Energy	-972.61267136
Nuclear Repulsion	1901.71156155	Eh
Dispersion correction	-0.025395401	Eh

Report data

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