Dimpropyridaz_CONF32_octanol

Title:	Dimpropyridaz_CONF32_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348917
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_CONF32_octanol
O	1.473336	-2.754907	0.309257
N	-2.090337	-0.620484	-0.437311
N	-1.584592	0.081245	-1.456680
N	2.462815	-0.811606	-0.289151
N	3.070593	2.692590	-1.151639
N	2.418266	3.342706	-0.213860
C	-3.513656	-0.543879	-0.117627
C	-3.796701	0.611896	0.861870
C	-4.343973	-0.521623	-1.389726
C	-1.152488	-1.306258	0.239716
C	-3.559720	1.996088	0.269988
C	-5.208940	0.497196	1.425934
C	0.052774	-1.014978	-0.385000
C	-0.292838	-0.139417	-1.433085
C	-1.457286	-2.157387	1.418391
C	1.358550	-1.598595	-0.067215
C	3.792733	-1.424248	-0.226875
C	2.403850	0.588608	-0.229474
C	4.384328	-1.420003	1.170301
C	1.734041	1.272455	0.763171
C	3.071159	1.375058	-1.173460
C	1.770061	2.659448	0.712199
H	-3.743305	-1.474117	0.406955
H	-3.101364	0.481686	1.698990
H	-4.205109	0.388298	-1.970429
H	-4.094537	-1.370326	-2.027226
H	-5.400974	-0.604505	-1.139026
H	-3.744574	2.761047	1.026547
H	-4.231113	2.202000	-0.565843
H	-2.536794	2.130551	-0.082180
H	-5.353529	1.211331	2.238003
H	-5.403775	-0.498966	1.829253
H	-5.970438	0.706606	0.672465
H	0.349442	0.305262	-2.179058
H	-1.963887	-3.078527	1.123847
H	-0.544165	-2.437421	1.936303
H	-2.099041	-1.642260	2.133336
H	3.716833	-2.438834	-0.612536
H	4.445821	-0.883417	-0.911620
H	3.771955	-1.988493	1.869792
H	5.376805	-1.871959	1.150379
H	4.493744	-0.405474	1.556619
H	1.203979	0.766547	1.558649
H	3.621800	0.921697	-1.989011
H	1.260498	3.249428	1.463573

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	1.221460
N2	N3	1.336905
N2	C10	1.344698
N2	C7	1.460789
N3	C14	1.310678
N4	C16	1.374048
N4	C17	1.465568
N4	C18	1.402725
N5	N6	1.314386
N5	C21	1.317713
N6	C22	1.320832
C7	C9	1.519262
C7	H23	1.092368
C7	C8	1.541215
C8	C12	1.525039
C8	H24	1.096001
C8	C11	1.523966
C9	H26	1.090377
C9	H27	1.089482
C9	H25	1.088327
C10	C15	1.485462
C10	C13	1.388442
C11	H30	1.090174
C11	H29	1.091688
C11	H28	1.091657
C12	H31	1.091032
C12	H33	1.091534
C12	H32	1.092230
C13	C14	1.408736
C13	C16	1.465144
C14	H34	1.080157
C15	H36	1.086481
C15	H37	1.090115
C15	H35	1.091742
C17	H38	1.088062
C17	H39	1.089907
C17	C19	1.517268
C18	C21	1.398183
C18	C20	1.378998
C19	H42	1.091092
C19	H41	1.090721
C19	H40	1.089711
C20	C22	1.388397
C20	H43	1.081524
C21	H44	1.083451
C22	H45	1.082725

Solvation input


CPCM Dielectric	-0.03733429Eh
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	-972.61571027	Eh
Nuclear Repulsion	1872.34118755	Eh
Electronic Energy	-2844.95689782	Eh
One Electron Energy	-5038.08482314	Eh
Two Electron Energy	2193.12792532	Eh
Potential Energy	-1940.90433890	Eh
Kinetic Energy	968.28862862	Eh
Virial Ratio	2.00446879
Dispersion correction	-0.023725427	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.75540	21.50349	-1.25191
y	-3.68122	2.52009	-1.16113
z	9.56656	-7.87176	1.69479
μ [Debye]			6.11503

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-972.61571027	Eh
Final Single Point Energy	-972.6394357
CPCM Dielectric	-0.03733429	Eh
Nuclear Repulsion	1872.34118755	Eh
Dispersion correction	-0.023725427	Eh

Report data

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