Dimpropyridaz_CONF42_gas

Title:	Dimpropyridaz_CONF42_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348941
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_CONF42_gas
O	1.599363	-2.834324	0.778524
N	-1.887159	-0.082961	0.364229
N	-1.904587	-0.620793	1.584437
N	2.302724	-0.975940	-0.308599
N	2.669048	2.446597	-1.563468
N	2.279172	3.180215	-0.549546
C	-3.014303	0.740690	-0.050746
C	-4.313121	-0.077900	-0.043901
C	-3.059275	1.993889	0.815281
C	-0.757489	-0.353927	-0.316573
C	-5.490499	0.769321	-0.518495
C	-4.179156	-1.328382	-0.907075
C	0.016040	-1.125006	0.537297
C	-0.772586	-1.271101	1.694028
C	-0.528759	0.078409	-1.720785
C	1.346015	-1.725077	0.365579
C	3.573093	-1.630575	-0.627703
C	2.282293	0.424098	-0.329345
C	4.590705	-1.531085	0.495962
C	1.905591	1.203232	0.747778
C	2.673744	1.131614	-1.470939
C	1.915028	2.579519	0.570285
H	-2.809948	1.039580	-1.082741
H	-4.500581	-0.388452	0.988479
H	-3.792714	2.704464	0.439023
H	-3.313178	1.744870	1.845042
H	-2.089975	2.492735	0.814747
H	-5.705694	1.600475	0.151871
H	-6.394992	0.163569	-0.576967
H	-5.310213	1.180073	-1.515189
H	-3.390739	-1.993119	-0.555594
H	-3.965955	-1.069920	-1.947923
H	-5.108537	-1.898458	-0.900668
H	-0.529646	-1.816102	2.592873
H	-1.389581	-0.147029	-2.351187
H	-0.328050	1.148779	-1.798953
H	0.321568	-0.450524	-2.142778
H	3.362324	-2.672404	-0.858086
H	3.971494	-1.180689	-1.537626
H	4.816599	-0.492895	0.742550
H	4.229680	-2.031424	1.392652
H	5.524021	-2.008988	0.197724
H	1.606143	0.773767	1.693351
H	2.993375	0.611457	-2.366611
H	1.619895	3.239889	1.376274

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	1.210429
N2	C10	1.346502
N2	N3	1.333595
N2	C7	1.456386
N3	C14	1.310090
N4	C16	1.389609
N4	C17	1.464313
N4	C18	1.400341
N5	C21	1.318243
N5	N6	1.310815
N6	C22	1.321915
C7	C8	1.535273
C7	H23	1.093668
C7	C9	1.523986
C8	C11	1.526185
C8	H24	1.094254
C8	C12	1.525359
C9	H27	1.090133
C9	H25	1.088310
C9	H26	1.089442
C10	C15	1.486958
C10	C13	1.386364
C11	H28	1.089273
C11	H30	1.092986
C11	H29	1.090166
C12	H32	1.093445
C12	H33	1.090310
C12	H31	1.089502
C13	C16	1.469151
C13	C14	1.407587
C14	H34	1.078874
C15	H37	1.086694
C15	H36	1.091827
C15	H35	1.090524
C17	H39	1.090450
C17	H38	1.087616
C17	C19	1.519229
C18	C20	1.381719
C18	C21	1.398946
C19	H41	1.088454
C19	H40	1.090721
C19	H42	1.090145
C20	C22	1.387717
C20	H43	1.080841
C21	H44	1.083954
C22	H45	1.082964

Total SCF energy

	Value	Units
Total Energy	-972.58830122	Eh
Nuclear Repulsion	1895.76994914	Eh
Electronic Energy	-2868.35825036	Eh
One Electron Energy	-5084.76918302	Eh
Two Electron Energy	2216.41093267	Eh
Potential Energy	-1940.93976063	Eh
Kinetic Energy	968.35145941	Eh
Virial Ratio	2.00437531
Dispersion correction	-0.025126888	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.46088	18.87751	-0.58338
y	-0.15200	0.13637	-0.01564
z	-4.43057	4.08946	-0.34111
μ [Debye]			1.71816

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-972.58830122	Eh
Final Single Point Energy	-972.61342811
Nuclear Repulsion	1895.76994914	Eh
Dispersion correction	-0.025126888	Eh

Report data

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