Dimpropyridaz_CONF44_octanol

Title:	Dimpropyridaz_CONF44_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348910
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_CONF44_octanol
O	1.564969	-2.811770	1.045743
N	-1.832804	-0.034823	0.337966
N	-1.955426	-0.515773	1.577082
N	2.421441	-0.907940	0.181509
N	1.742808	2.595023	1.015712
N	2.235121	3.240533	-0.021523
C	-2.929989	0.739730	-0.232688
C	-4.216191	-0.097992	-0.268729
C	-3.061480	2.056626	0.520148
C	-0.646515	-0.327421	-0.223762
C	-5.354487	0.688929	-0.909068
C	-3.999722	-1.410758	-1.014303
C	0.048686	-1.055931	0.731898
C	-0.835330	-1.153387	1.820709
C	-0.280344	0.052332	-1.611867
C	1.383434	-1.663471	0.677741
C	3.660522	-1.598110	-0.194841
C	2.371291	0.483196	0.075986
C	3.558573	-2.328472	-1.521106
C	2.924957	1.165365	-0.987280
C	1.809226	1.283567	1.083091
C	2.821897	2.550986	-0.980190
H	-2.640446	0.958197	-1.263014
H	-4.497908	-0.326519	0.764309
H	-3.737878	2.733108	0.000190
H	-3.443216	1.904815	1.530552
H	-2.094499	2.556525	0.591476
H	-6.247242	0.066673	-0.988192
H	-5.094492	1.017859	-1.918535
H	-5.631014	1.571216	-0.331662
H	-3.246023	-2.042478	-0.542234
H	-3.689442	-1.234103	-2.047484
H	-4.924765	-1.988705	-1.046670
H	-0.669151	-1.640187	2.770377
H	0.617539	-0.474465	-1.926633
H	-1.068851	-0.212398	-2.317287
H	-0.096432	1.123924	-1.707390
H	4.455065	-0.854380	-0.228103
H	3.924139	-2.291009	0.603584
H	3.346721	-1.645440	-2.344337
H	4.504309	-2.826678	-1.737601
H	2.781062	-3.091970	-1.504683
H	3.402194	0.663582	-1.818004
H	1.409546	0.844794	1.988192
H	3.222871	3.131139	-1.801940

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	1.219414
N2	C7	1.459244
N2	N3	1.334825
N2	C10	1.344780
N3	C14	1.311686
N4	C17	1.467411
N4	C16	1.376420
N4	C18	1.396033
N5	N6	1.317160
N5	C21	1.314864
N6	C22	1.318645
C7	C9	1.522586
C7	H23	1.092307
C7	C8	1.535380
C8	H24	1.094877
C8	C12	1.525154
C8	C11	1.524794
C9	H27	1.090889
C9	H25	1.088806
C9	H26	1.090727
C10	C15	1.484968
C10	C13	1.388279
C11	H29	1.093076
C11	H30	1.090090
C11	H28	1.091089
C12	H32	1.093135
C12	H33	1.091226
C12	H31	1.090863
C13	C16	1.467512
C13	C14	1.405877
C14	H34	1.080027
C15	H35	1.087560
C15	H37	1.091448
C15	H36	1.090616
C17	H39	1.089535
C17	C19	1.517498
C17	H38	1.088825
C18	C21	1.403842
C18	C20	1.379288
C19	H41	1.090640
C19	H40	1.090469
C19	H42	1.089827
C20	H43	1.081501
C20	C22	1.389467
C21	H44	1.082346
C22	H45	1.082881

Solvation input


CPCM Dielectric	-0.04008506Eh
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	-972.61601400	Eh
Nuclear Repulsion	1901.08290051	Eh
Electronic Energy	-2873.69891450	Eh
One Electron Energy	-5095.37535855	Eh
Two Electron Energy	2221.67644404	Eh
Potential Energy	-1940.90526004	Eh
Kinetic Energy	968.28924604	Eh
Virial Ratio	2.00446847
Dispersion correction	-0.025363078	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.83004	19.44928	0.61924
y	-2.43937	2.43793	-0.00143
z	-14.88511	11.91937	-2.96574
μ [Debye]			7.70088

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-972.616014	Eh
Final Single Point Energy	-972.64137707
CPCM Dielectric	-0.04008506	Eh
Nuclear Repulsion	1901.08290051	Eh
Dispersion correction	-0.025363078	Eh

Report data

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