Dimpropyridaz_CONF37_octanol

Title:	Dimpropyridaz_CONF37_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348915
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_CONF37_octanol
O	1.893135	-2.717898	-1.136613
N	-1.994978	-0.695835	-0.366277
N	-1.917976	-1.010318	-1.662050
N	2.289276	-0.983782	0.262111
N	2.115826	2.186616	2.083196
N	1.630599	3.017058	1.187193
C	-3.246707	-0.156551	0.154653
C	-3.572532	1.178104	-0.535387
C	-4.346288	-1.201178	0.037938
C	-0.834772	-0.875778	0.288770
C	-4.820288	1.806867	0.074700
C	-2.399238	2.148953	-0.451412
C	0.062897	-1.341377	-0.664119
C	-0.686114	-1.418406	-1.852166
C	-0.675593	-0.647679	1.747795
C	1.470321	-1.736009	-0.548613
C	3.633180	-1.488972	0.561436
C	2.044630	0.370838	0.523482
C	4.682839	-0.984943	-0.409665
C	1.567449	1.252567	-0.424207
C	2.315176	0.919671	1.782610
C	1.366681	2.567496	-0.026209
H	-3.069396	0.048762	1.212520
H	-3.774692	0.969330	-1.591219
H	-4.027009	-2.147659	0.475741
H	-5.239114	-0.882802	0.573757
H	-4.622164	-1.380955	-1.001712
H	-5.711256	1.195461	-0.069076
H	-5.020956	2.775679	-0.385395
H	-4.698044	1.973349	1.148049
H	-2.658218	3.100910	-0.918198
H	-1.511473	1.776494	-0.963905
H	-2.126936	2.358212	0.586401
H	-0.352000	-1.734478	-2.829407
H	0.224937	-1.135603	2.113078
H	-0.608221	0.414535	1.990866
H	-1.513430	-1.061919	2.309301
H	3.890301	-1.198070	1.579037
H	3.592073	-2.575209	0.556110
H	4.775776	0.101180	-0.374799
H	5.654782	-1.406099	-0.150444
H	4.455069	-1.277107	-1.434283
H	1.358552	0.956441	-1.442836
H	2.697175	0.307568	2.590457
H	0.986276	3.298945	-0.728105

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	1.220091
N2	C7	1.459116
N2	N3	1.335611
N2	C10	1.344449
N3	C14	1.311550
N4	C18	1.401129
N4	C17	1.466591
N4	C16	1.376156
N5	C21	1.317286
N5	N6	1.314496
N6	C22	1.320645
C7	H23	1.092097
C7	C9	1.521166
C7	C8	1.537407
C8	H24	1.095097
C8	C12	1.525195
C8	C11	1.524613
C9	H27	1.090550
C9	H26	1.088854
C9	H25	1.090613
C10	C15	1.485302
C10	C13	1.389457
C11	H29	1.091124
C11	H30	1.093041
C11	H28	1.090098
C12	H31	1.091413
C12	H32	1.090643
C12	H33	1.093158
C13	C16	1.466260
C13	C14	1.406558
C14	H34	1.080062
C15	H36	1.091751
C15	H37	1.090346
C15	H35	1.087408
C17	C19	1.516201
C17	H38	1.089150
C17	H39	1.087028
C18	C21	1.399934
C18	C20	1.379588
C19	H41	1.090523
C19	H42	1.089532
C19	H40	1.090649
C20	C22	1.388434
C20	H43	1.081172
C21	H44	1.083148
C22	H45	1.082767

Solvation input


CPCM Dielectric	-0.03814978Eh
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	-972.61640175	Eh
Nuclear Repulsion	1916.12485150	Eh
Electronic Energy	-2888.74125325	Eh
One Electron Energy	-5125.13699656	Eh
Two Electron Energy	2236.39574332	Eh
Potential Energy	-1940.91260019	Eh
Kinetic Energy	968.29619845	Eh
Virial Ratio	2.00446165
Dispersion correction	-0.026325303	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.28119	15.69300	-0.58819
y	4.10449	-4.01906	0.08542
z	2.37144	-1.58194	0.78951
μ [Debye]			2.51187

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-972.61640175	Eh
Final Single Point Energy	-972.64272705
CPCM Dielectric	-0.03814978	Eh
Nuclear Repulsion	1916.1248515	Eh
Dispersion correction	-0.026325303	Eh

Report data

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