Dimpropyridaz_CONF62_octanol

Title:	Dimpropyridaz_CONF62_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348903
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_CONF62_octanol
O	1.868254	-2.777253	-1.347561
N	-1.919760	-0.780902	-0.098555
N	-2.061570	-1.176796	-1.366205
N	2.408711	-0.827257	-0.343013
N	0.929652	2.517070	-0.616885
N	1.398437	3.128724	0.451843
C	-3.032377	-0.158410	0.617025
C	-2.986322	1.374031	0.448191
C	-4.349135	-0.805140	0.226591
C	-0.655496	-0.904200	0.348465
C	-3.297796	1.846555	-0.966125
C	-3.901503	2.052705	1.461426
C	0.070548	-1.414757	-0.717583
C	-0.873309	-1.582473	-1.745822
C	-0.248803	-0.593514	1.742595
C	1.497819	-1.734775	-0.834667
C	3.796483	-1.271188	-0.164033
C	2.089471	0.499510	-0.047035
C	3.991277	-2.155721	1.052967
C	2.615608	1.158392	1.044422
C	1.257776	1.270122	-0.875640
C	2.227851	2.477686	1.243344
H	-2.858573	-0.371890	1.674410
H	-1.959803	1.680495	0.680882
H	-4.322555	-1.879242	0.411000
H	-5.154451	-0.392782	0.833097
H	-4.602769	-0.648916	-0.819881
H	-3.133470	2.922385	-1.044850
H	-4.338408	1.658677	-1.238197
H	-2.665553	1.368345	-1.714693
H	-3.680769	1.734332	2.482553
H	-4.955316	1.843868	1.267625
H	-3.775039	3.135768	1.422467
H	-0.709560	-1.956783	-2.745514
H	-0.252624	0.479047	1.944924
H	-0.918441	-1.065704	2.463118
H	0.750471	-0.973527	1.941783
H	4.111837	-1.790192	-1.068770
H	4.418963	-0.381147	-0.090496
H	3.727294	-1.638176	1.975883
H	3.397275	-3.067397	0.992473
H	5.038823	-2.450421	1.125948
H	3.283017	0.680968	1.748776
H	0.849557	0.865030	-1.792453
H	2.597324	3.030021	2.098366

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	1.219444
N2	C7	1.462008
N2	N3	1.335582
N2	C10	1.346623
N3	C14	1.311734
N4	C17	1.467999
N4	C16	1.376603
N4	C18	1.396362
N5	N6	1.317596
N5	C21	1.315104
N6	C22	1.318428
C7	C8	1.542401
C7	C9	1.518074
C7	H23	1.092632
C8	H24	1.096269
C8	C11	1.523347
C8	C12	1.524729
C9	H26	1.089230
C9	H25	1.090141
C9	H27	1.088044
C10	C15	1.485100
C10	C13	1.387179
C11	H28	1.091151
C11	H29	1.091877
C11	H30	1.090307
C12	H33	1.091117
C12	H32	1.091647
C12	H31	1.092147
C13	C16	1.467386
C13	C14	1.405799
C14	H34	1.079956
C15	H35	1.091485
C15	H37	1.087490
C15	H36	1.091115
C17	C19	1.517047
C17	H38	1.089662
C17	H39	1.088606
C18	C21	1.404331
C18	C20	1.379211
C19	H40	1.090557
C19	H42	1.090654
C19	H41	1.089794
C20	H43	1.081426
C20	C22	1.389411
C21	H44	1.082261
C22	H45	1.082888

Solvation input


CPCM Dielectric	-0.03984520Eh
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	-972.61370955	Eh
Nuclear Repulsion	1925.34061681	Eh
Electronic Energy	-2897.95432636	Eh
One Electron Energy	-5143.99552705	Eh
Two Electron Energy	2246.04120070	Eh
Potential Energy	-1940.89963373	Eh
Kinetic Energy	968.28592418	Eh
Virial Ratio	2.00446953
Dispersion correction	-0.026379095	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.44267	15.45552	1.01285
y	2.64637	-2.63515	0.01122
z	11.92145	-9.10352	2.81792
μ [Debye]			7.61126

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-972.61370955	Eh
Final Single Point Energy	-972.64008864
CPCM Dielectric	-0.0398452	Eh
Nuclear Repulsion	1925.34061681	Eh
Dispersion correction	-0.026379095	Eh

Report data

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