Dimpropyridaz_CONF11_gas

Title:	Dimpropyridaz_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348957
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_CONF11_gas
O	1.406198	-2.704171	0.358098
N	-2.126781	-0.559746	-0.461847
N	-1.597563	0.224907	-1.403317
N	2.440244	-0.798887	-0.278938
N	3.236516	2.677615	-1.116696
N	2.570751	3.359148	-0.217019
C	-3.560130	-0.484842	-0.221180
C	-3.943765	0.923043	0.261082
C	-4.310447	-0.936893	-1.467718
C	-1.210120	-1.302329	0.183103
C	-5.424977	0.988978	0.620729
C	-3.094343	1.356061	1.452210
C	0.013803	-0.955284	-0.373326
C	-0.308808	0.002477	-1.358912
C	-1.553285	-2.254173	1.272762
C	1.308489	-1.562871	-0.044206
C	3.741843	-1.461443	-0.180261
C	2.435227	0.600880	-0.223213
C	4.303200	-1.463484	1.231391
C	1.746932	1.323179	0.731915
C	3.177497	1.360224	-1.132294
C	1.847871	2.705546	0.676033
H	-3.768962	-1.188440	0.589641
H	-3.753050	1.614497	-0.565448
H	-3.950672	-1.909892	-1.801514
H	-5.376286	-1.031936	-1.268621
H	-4.172067	-0.228121	-2.283256
H	-5.679285	1.976488	1.006404
H	-5.679350	0.262236	1.396246
H	-6.072928	0.804243	-0.235205
H	-3.394431	2.347613	1.792684
H	-2.033427	1.407872	1.207834
H	-3.216772	0.673993	2.297732
H	0.349014	0.514302	-2.044248
H	-2.235735	-3.030357	0.923196
H	-0.658519	-2.751092	1.632589
H	-2.029571	-1.749129	2.114908
H	3.629063	-2.479332	-0.546669
H	4.430830	-0.956874	-0.858344
H	3.654360	-2.017407	1.907337
H	5.284421	-1.938570	1.243005
H	4.424399	-0.450101	1.616140
H	1.150109	0.842359	1.494688
H	3.747265	0.883942	-1.921793
H	1.328645	3.326260	1.395560

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	1.214068
N2	N3	1.334960
N2	C7	1.455342
N2	C10	1.344492
N3	C14	1.308563
N4	C16	1.385511
N4	C17	1.463857
N4	C18	1.400885
N5	N6	1.310400
N5	C21	1.318805
N6	C22	1.321852
C7	H23	1.093660
C7	C9	1.523543
C7	C8	1.536845
C8	C11	1.525674
C8	H24	1.094364
C8	C12	1.525716
C9	H27	1.089316
C9	H26	1.088433
C9	H25	1.089764
C10	C15	1.486986
C10	C13	1.388539
C11	H28	1.090226
C11	H30	1.089307
C11	H29	1.092834
C12	H32	1.089930
C12	H33	1.093212
C12	H31	1.090482
C13	C14	1.411653
C13	C16	1.467547
C14	H34	1.079064
C15	H36	1.084901
C15	H37	1.091388
C15	H35	1.091053
C17	H38	1.087691
C17	H39	1.090454
C17	C19	1.519173
C18	C21	1.397854
C18	C20	1.381208
C19	H42	1.090718
C19	H41	1.090246
C19	H40	1.088452
C20	C22	1.387173
C20	H43	1.081299
C21	H44	1.083877
C22	H45	1.082867

Total SCF energy

	Value	Units
Total Energy	-972.59059865	Eh
Nuclear Repulsion	1873.79695976	Eh
Electronic Energy	-2846.38755841	Eh
One Electron Energy	-5041.07962332	Eh
Two Electron Energy	2194.69206491	Eh
Potential Energy	-1940.93334770	Eh
Kinetic Energy	968.34274905	Eh
Virial Ratio	2.00438672
Dispersion correction	-0.023848980	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.75126	21.55338	-1.19788
y	-5.23211	4.26160	-0.97051
z	9.71237	-8.69896	1.01341
μ [Debye]			4.68947

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-972.59059865	Eh
Final Single Point Energy	-972.61444763
Nuclear Repulsion	1873.79695976	Eh
Dispersion correction	-0.023848980	Eh

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