Dimpropyridaz_CONF41_octanol

Title:	Dimpropyridaz_CONF41_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348912
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_CONF41_octanol
O	1.592297	-2.769631	1.110471
N	-1.877866	-0.102577	0.343380
N	-1.987879	-0.557674	1.593617
N	2.394666	-0.875609	0.174998
N	2.845302	2.482773	-1.198857
N	2.289552	3.253080	-0.290574
C	-2.990033	0.633957	-0.248232
C	-4.265204	-0.220707	-0.244065
C	-3.134789	1.979944	0.448386
C	-0.682142	-0.372875	-0.209951
C	-5.423708	0.539566	-0.880426
C	-4.043301	-1.544172	-0.968811
C	0.032033	-1.059938	0.761362
C	-0.849912	-1.157587	1.851826
C	-0.321655	-0.007180	-1.602931
C	1.380446	-1.637188	0.711656
C	3.643157	-1.551878	-0.197834
C	2.326339	0.514343	0.065768
C	3.537034	-2.327174	-1.498095
C	1.776110	1.329630	1.035002
C	2.867007	1.175109	-1.045444
C	1.775354	2.695607	0.790825
H	-2.710715	0.814440	-1.288581
H	-4.526259	-0.433018	0.797721
H	-2.172353	2.490899	0.498955
H	-3.814651	2.627372	-0.102836
H	-3.518020	1.869787	1.463553
H	-5.709681	1.422312	-0.308448
H	-6.306015	-0.098873	-0.945284
H	-5.178759	0.863386	-1.895217
H	-4.957082	-2.140375	-0.964074
H	-3.264035	-2.151236	-0.506100
H	-3.765349	-1.381461	-2.013372
H	-0.670955	-1.618799	2.811945
H	-1.101805	-0.300609	-2.306186
H	-0.162481	1.067060	-1.714458
H	0.588496	-0.518175	-1.908165
H	4.422629	-0.794752	-0.266985
H	3.933695	-2.212567	0.618367
H	2.774068	-3.103568	-1.446209
H	3.301002	-1.675095	-2.339579
H	4.488863	-2.814563	-1.712043
H	1.366282	0.945088	1.958045
H	3.329734	0.622784	-1.854176
H	1.346361	3.377807	1.514000

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	1.219164
N2	C7	1.459247
N2	N3	1.335031
N2	C10	1.344988
N3	C14	1.312073
N4	C17	1.468017
N4	C16	1.377188
N4	C18	1.395911
N5	C21	1.316811
N5	N6	1.314233
N6	C22	1.320833
C7	C9	1.522469
C7	H23	1.092208
C7	C8	1.535099
C8	H24	1.094780
C8	C12	1.525142
C8	C11	1.524828
C9	H25	1.090832
C9	H26	1.088679
C9	H27	1.090672
C10	C15	1.484613
C10	C13	1.387642
C11	H30	1.093005
C11	H28	1.090037
C11	H29	1.090998
C12	H33	1.093087
C12	H31	1.091089
C12	H32	1.090818
C13	C16	1.467619
C13	C14	1.405871
C14	H34	1.080079
C15	H37	1.087501
C15	H36	1.091680
C15	H35	1.090551
C17	H39	1.089544
C17	C19	1.517572
C17	H38	1.088852
C18	C20	1.380891
C18	C21	1.401330
C19	H42	1.090550
C19	H41	1.090419
C19	H40	1.089769
C20	C22	1.387630
C20	H43	1.080666
C21	H44	1.083156
C22	H45	1.082781

Solvation input


CPCM Dielectric	-0.03820434Eh
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	-972.61608795	Eh
Nuclear Repulsion	1897.77666521	Eh
Electronic Energy	-2870.39275315	Eh
One Electron Energy	-5088.35178597	Eh
Two Electron Energy	2217.95903281	Eh
Potential Energy	-1940.90802994	Eh
Kinetic Energy	968.29194199	Eh
Virial Ratio	2.00446575
Dispersion correction	-0.025310137	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.01196	20.47080	-0.54116
y	-2.90928	3.00039	0.09111
z	-11.13129	10.24032	-0.89097
μ [Debye]			2.65977

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-972.61608795	Eh
Final Single Point Energy	-972.64139808
CPCM Dielectric	-0.03820434	Eh
Nuclear Repulsion	1897.77666521	Eh
Dispersion correction	-0.025310137	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License