Dimpropyridaz_CONF53_octanol

Title:	Dimpropyridaz_CONF53_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348906
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_CONF53_octanol
O	1.856018	-2.687758	-1.125821
N	-2.035115	-0.689831	-0.305988
N	-1.953497	-0.957160	-1.613318
N	2.255284	-0.976663	0.299132
N	2.029907	2.140661	2.204428
N	1.579851	2.998587	1.315872
C	-3.287978	-0.190184	0.252739
C	-3.542688	1.286398	-0.105002
C	-4.438427	-1.118290	-0.099923
C	-0.871672	-0.892955	0.341637
C	-2.380755	2.172663	0.326322
C	-3.896921	1.544550	-1.564561
C	0.028414	-1.314063	-0.628070
C	-0.719154	-1.348959	-1.818555
C	-0.707860	-0.746088	1.810911
C	1.436076	-1.713746	-0.522418
C	3.607926	-1.474861	0.571270
C	2.002664	0.371394	0.591747
C	4.630710	-0.987742	-0.437126
C	1.554862	1.279142	-0.344683
C	2.234409	0.881968	1.874029
C	1.350867	2.584710	0.083054
H	-3.156444	-0.223954	1.335306
H	-4.414299	1.562310	0.498961
H	-4.264065	-2.118320	0.298920
H	-5.360591	-0.741350	0.343510
H	-4.593291	-1.206444	-1.173776
H	-1.481601	1.971657	-0.260063
H	-2.131182	2.038300	1.380741
H	-2.627919	3.225854	0.182556
H	-4.180154	2.590832	-1.695243
H	-4.739947	0.941498	-1.903812
H	-3.056490	1.348865	-2.230431
H	-0.384206	-1.625958	-2.807314
H	-0.671223	0.299883	2.119337
H	-1.526886	-1.220618	2.352574
H	0.210118	-1.228170	2.138447
H	3.890633	-1.159997	1.575097
H	3.569585	-2.561626	0.590776
H	5.612713	-1.392211	-0.188926
H	4.384214	-1.308904	-1.448770
H	4.713219	0.100051	-0.432886
H	1.370813	1.009985	-1.375701
H	2.590320	0.244267	2.674038
H	0.997011	3.337770	-0.609645

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	1.220306
N2	C7	1.459962
N2	N3	1.336876
N2	C10	1.346951
N3	C14	1.311195
N4	C18	1.402390
N4	C17	1.466936
N4	C16	1.374532
N5	C21	1.317305
N5	N6	1.314579
N6	C22	1.320442
C7	C8	1.540503
C7	C9	1.519633
C7	H23	1.091051
C8	C11	1.523678
C8	H24	1.095721
C8	C12	1.523954
C9	H25	1.090659
C9	H27	1.088538
C9	H26	1.090460
C10	C15	1.485655
C10	C13	1.388459
C11	H29	1.091851
C11	H30	1.091316
C11	H28	1.092121
C12	H33	1.089954
C12	H31	1.091790
C12	H32	1.090622
C13	C16	1.467113
C13	C14	1.406176
C14	H34	1.080075
C15	H35	1.091111
C15	H36	1.090588
C15	H37	1.087367
C17	C19	1.516652
C17	H38	1.089372
C17	H39	1.087616
C18	C21	1.399514
C18	C20	1.378925
C19	H40	1.090655
C19	H41	1.089646
C19	H42	1.090926
C20	H43	1.081350
C20	C22	1.388913
C21	H44	1.083213
C22	H45	1.082657

Solvation input


CPCM Dielectric	-0.03816585Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-972.61423889	Eh
Nuclear Repulsion	1927.30101652	Eh
Electronic Energy	-2899.91525541	Eh
One Electron Energy	-5147.62457022	Eh
Two Electron Energy	2247.70931481	Eh
Potential Energy	-1940.91100628	Eh
Kinetic Energy	968.29676739	Eh
Virial Ratio	2.00445883
Dispersion correction	-0.026881057	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.59755	14.05268	-0.54487
y	3.60623	-3.52363	0.08260
z	0.27195	0.56584	0.83779
μ [Debye]			2.54890

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-972.61423889	Eh
Final Single Point Energy	-972.64111995
CPCM Dielectric	-0.03816585	Eh
Nuclear Repulsion	1927.30101652	Eh
Dispersion correction	-0.026881057	Eh

Report data

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