Dimpropyridaz_CONF15_octanol

Title:	Dimpropyridaz_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348926
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_CONF15_octanol
O	1.454743	-2.865501	0.156433
N	-2.108431	-0.621330	-0.466108
N	-1.583586	0.101212	-1.461381
N	2.413409	-0.858671	-0.260962
N	1.407956	2.397694	1.081577
N	2.018095	3.243384	0.277463
C	-3.527957	-0.492669	-0.154326
C	-3.867991	0.866736	0.487129
C	-4.369605	-0.829756	-1.375013
C	-1.192512	-1.374168	0.170280
C	-2.992714	1.148586	1.702950
C	-3.854244	2.054814	-0.467759
C	0.019303	-1.094376	-0.446806
C	-0.300536	-0.162953	-1.454246
C	-1.511261	-2.272637	1.308820
C	1.324131	-1.687409	-0.136733
C	3.759766	-1.433337	-0.218578
C	2.305100	0.531724	-0.119829
C	4.356096	-1.433642	1.176418
C	2.973756	1.417064	-0.934997
C	1.543794	1.101061	0.910063
C	2.784711	2.771960	-0.686981
H	-3.726179	-1.251187	0.604671
H	-4.897484	0.743811	0.841739
H	-4.162460	-0.173390	-2.218485
H	-4.189594	-1.856803	-1.694676
H	-5.428220	-0.740491	-1.129435
H	-3.010297	0.324960	2.419485
H	-3.344424	2.039195	2.226244
H	-1.952084	1.331796	1.424371
H	-2.852150	2.275002	-0.834510
H	-4.217886	2.945140	0.048738
H	-4.500967	1.901980	-1.332581
H	0.354117	0.290822	-2.183553
H	-0.606491	-2.730602	1.698180
H	-1.989920	-1.734942	2.127449
H	-2.181791	-3.078375	1.005344
H	3.708035	-2.443920	-0.617287
H	4.392323	-0.865092	-0.900565
H	5.355324	-1.869871	1.150751
H	4.449564	-0.422122	1.574506
H	3.752235	-2.019241	1.869562
H	3.603609	1.094824	-1.753224
H	1.028706	0.475507	1.629051
H	3.268528	3.514166	-1.309394

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	1.221027
N2	N3	1.337198
N2	C7	1.459046
N2	C10	1.345609
N3	C14	1.309981
N4	C16	1.374324
N4	C17	1.464484
N4	C18	1.401730
N5	C21	1.314962
N5	N6	1.316837
N6	C22	1.319126
C7	H23	1.091200
C7	C9	1.520551
C7	C8	1.541126
C8	H24	1.095771
C8	C12	1.524313
C8	C11	1.524392
C9	H26	1.090603
C9	H27	1.090386
C9	H25	1.088655
C10	C15	1.484965
C10	C13	1.388371
C11	H30	1.092741
C11	H29	1.091202
C11	H28	1.091829
C12	H31	1.089579
C12	H32	1.091643
C12	H33	1.090654
C13	C14	1.408823
C13	C16	1.466427
C14	H34	1.079987
C15	H35	1.086251
C15	H36	1.090130
C15	H37	1.091294
C17	H38	1.087623
C17	H39	1.090017
C17	C19	1.517110
C18	C21	1.401574
C18	C20	1.376745
C19	H41	1.091047
C19	H40	1.090601
C19	H42	1.089965
C20	H43	1.081688
C20	C22	1.390321
C21	H44	1.083318
C22	H45	1.082750

Solvation input


CPCM Dielectric	-0.03748628Eh
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	-972.61528597	Eh
Nuclear Repulsion	1900.42458204	Eh
Electronic Energy	-2873.03986801	Eh
One Electron Energy	-5094.89503780	Eh
Two Electron Energy	2221.85516980	Eh
Potential Energy	-1940.91244986	Eh
Kinetic Energy	968.29716389	Eh
Virial Ratio	2.00445950
Dispersion correction	-0.024869356	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.44421	16.65420	0.20999
y	-2.19414	1.28741	-0.90673
z	4.88119	-5.17553	-0.29434
μ [Debye]			2.48120

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-972.61528597	Eh
Final Single Point Energy	-972.64015533
CPCM Dielectric	-0.03748628	Eh
Nuclear Repulsion	1900.42458204	Eh
Dispersion correction	-0.024869356	Eh

Report data

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