Dimpropyridaz_CONF56_gas

Title:	Dimpropyridaz_CONF56_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348933
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_CONF56_gas
O	1.815942	-2.617884	-1.311901
N	-2.032380	-0.684581	-0.158146
N	-2.060598	-0.970342	-1.461970
N	2.290194	-0.948337	0.145017
N	1.279819	2.567397	-0.200409
N	1.627359	3.083387	0.955522
C	-3.244533	-0.207565	0.494933
C	-3.561085	1.262054	0.155964
C	-4.399108	-1.161701	0.228253
C	-0.814536	-0.867210	0.390670
C	-2.392720	2.179705	0.498903
C	-4.028892	1.496848	-1.276106
C	0.003991	-1.291842	-0.644721
C	-0.846108	-1.353119	-1.764822
C	-0.532932	-0.704394	1.842152
C	1.419336	-1.681334	-0.656415
C	3.639851	-1.480613	0.341403
C	2.079399	0.399431	0.449565
C	4.631534	-0.989457	-0.699145
C	2.473326	0.956897	1.650412
C	1.498916	1.295289	-0.460403
C	2.218156	2.307766	1.844652
H	-3.028221	-0.233960	1.565420
H	-4.392850	1.519673	0.822581
H	-4.605035	-1.259056	-0.835108
H	-4.178414	-2.155093	0.618290
H	-5.300210	-0.798192	0.722497
H	-2.057724	2.049630	1.529918
H	-2.679409	3.225162	0.385818
H	-1.536573	2.015410	-0.156421
H	-4.304687	2.544158	-1.405375
H	-4.903527	0.898791	-1.530539
H	-3.249070	1.264964	-1.999324
H	-0.594177	-1.653270	-2.769924
H	-0.484196	0.344491	2.138313
H	-1.293464	-1.189687	2.454876
H	0.419097	-1.165255	2.091452
H	3.974865	-1.206239	1.342262
H	3.574793	-2.565860	0.320792
H	4.717399	0.097677	-0.691281
H	5.620660	-1.399966	-0.495210
H	4.335865	-1.306950	-1.697251
H	2.944275	0.375969	2.431932
H	1.195903	0.969164	-1.447122
H	2.495132	2.791697	2.773187

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	1.209993
N2	C7	1.457179
N2	N3	1.335070
N2	C10	1.348220
N3	C14	1.308902
N4	C17	1.464056
N4	C16	1.392110
N4	C18	1.397735
N5	C21	1.316761
N5	N6	1.312709
N6	C22	1.319538
C7	C8	1.541066
C7	C9	1.521360
C7	H23	1.092442
C8	C11	1.524719
C8	H24	1.096622
C8	C12	1.524728
C9	H27	1.090138
C9	H26	1.089799
C9	H25	1.087484
C10	C15	1.487484
C10	C13	1.386482
C11	H28	1.091849
C11	H29	1.089935
C11	H30	1.090610
C12	H33	1.088548
C12	H31	1.090702
C12	H32	1.089676
C13	C16	1.468006
C13	C14	1.407498
C14	H34	1.078791
C15	H37	1.086693
C15	H35	1.090984
C15	H36	1.090573
C17	H39	1.087391
C17	H38	1.090520
C17	C19	1.519016
C18	C20	1.381297
C18	C21	1.402699
C19	H40	1.090548
C19	H41	1.090173
C19	H42	1.088319
C20	C22	1.388412
C20	H43	1.081686
C21	H44	1.082492
C22	H45	1.083089

Total SCF energy

	Value	Units
Total Energy	-972.58575613	Eh
Nuclear Repulsion	1926.79849964	Eh
Electronic Energy	-2899.38425577	Eh
One Electron Energy	-5147.19750727	Eh
Two Electron Energy	2247.81325151	Eh
Potential Energy	-1940.93735374	Eh
Kinetic Energy	968.35159761	Eh
Virial Ratio	2.00437254
Dispersion correction	-0.026617605	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.10389	13.27455	0.17066
y	2.52091	-2.91427	-0.39336
z	5.48413	-3.59432	1.88981
μ [Debye]			4.92561

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-972.58575613	Eh
Final Single Point Energy	-972.61237373
Nuclear Repulsion	1926.79849964	Eh
Dispersion correction	-0.026617605	Eh

Report data

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