Dimpropyridaz_CONF24_gas

Title:	Dimpropyridaz_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348950
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_CONF24_gas
O	1.483803	-2.653958	0.742217
N	-2.038915	-0.628258	-0.407882
N	-1.462026	0.061231	-1.394694
N	2.503180	-0.736585	0.116544
N	1.555881	2.746875	0.759081
N	2.325335	3.415234	-0.069892
C	-3.478625	-0.540735	-0.196317
C	-3.826674	0.639089	0.733381
C	-4.209558	-0.537143	-1.529066
C	-1.150767	-1.287814	0.359532
C	-3.580991	2.006975	0.107023
C	-5.261353	0.520918	1.238833
C	0.097564	-0.982267	-0.160597
C	-0.176205	-0.137619	-1.257089
C	-1.543451	-2.138194	1.514371
C	1.380002	-1.532800	0.290679
C	3.812758	-1.385277	0.196685
C	2.452523	0.653092	0.006430
C	4.188378	-2.136268	-1.069658
C	3.275942	1.361008	-0.845680
C	1.609560	1.433954	0.811130
C	3.161621	2.745720	-0.839529
H	-3.752638	-1.458310	0.332303
H	-3.166628	0.546895	1.604208
H	-3.954932	-1.423767	-2.108533
H	-5.285850	-0.548701	-1.362992
H	-3.961270	0.334176	-2.129927
H	-2.564325	2.116845	-0.266209
H	-3.748600	2.791102	0.846081
H	-4.263238	2.194932	-0.723409
H	-5.460485	1.275868	1.999635
H	-5.457353	-0.455054	1.687594
H	-5.988173	0.672467	0.439417
H	0.515231	0.306315	-1.956408
H	-2.140436	-2.992582	1.190489
H	-0.661737	-2.534003	2.008196
H	-2.129990	-1.583878	2.248551
H	4.549382	-0.613679	0.419294
H	3.805410	-2.067588	1.046001
H	5.167501	-2.600742	-0.951456
H	3.471285	-2.926644	-1.284841
H	4.235761	-1.476119	-1.936292
H	3.976317	0.871938	-1.509636
H	0.952558	0.971681	1.536986
H	3.774587	3.351075	-1.495947

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	1.213118
N2	N3	1.334913
N2	C7	1.457801
N2	C10	1.346382
N3	C14	1.308362
N4	C16	1.387736
N4	C17	1.463632
N4	C18	1.394953
N5	N6	1.313758
N5	C21	1.315048
N6	C22	1.319077
C7	H23	1.093831
C7	C9	1.520032
C7	C8	1.541902
C8	C12	1.525697
C8	H24	1.096586
C8	C11	1.524400
C9	H25	1.089366
C9	H26	1.089091
C9	H27	1.087142
C10	C15	1.486943
C10	C13	1.386443
C11	H28	1.088569
C11	H30	1.091057
C11	H29	1.090484
C12	H31	1.090148
C12	H33	1.091009
C12	H32	1.091936
C13	C14	1.410913
C13	C16	1.466760
C14	H34	1.078985
C15	H36	1.085333
C15	H37	1.091015
C15	H35	1.091453
C17	H39	1.089468
C17	H38	1.089740
C17	C19	1.519441
C18	C21	1.402809
C18	C20	1.380310
C19	H42	1.090457
C19	H40	1.090133
C19	H41	1.088678
C20	H43	1.081921
C20	C22	1.389437
C21	H44	1.082689
C22	H45	1.083082

Total SCF energy

	Value	Units
Total Energy	-972.58826025	Eh
Nuclear Repulsion	1872.09814238	Eh
Electronic Energy	-2844.68640263	Eh
One Electron Energy	-5037.95812813	Eh
Two Electron Energy	2193.27172550	Eh
Potential Energy	-1940.93142077	Eh
Kinetic Energy	968.34316052	Eh
Virial Ratio	2.00438388
Dispersion correction	-0.023530332	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.88774	20.81588	-0.07186
y	-5.25718	4.23554	-1.02165
z	0.38891	-0.55843	-0.16952
μ [Debye]			2.63866

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-972.58826025	Eh
Final Single Point Energy	-972.61179058
Nuclear Repulsion	1872.09814238	Eh
Dispersion correction	-0.023530332	Eh

Report data

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