Dimpropyridaz_CONF3_water

Title:	Dimpropyridaz_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348888
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_CONF3_water
O	1.447170	-2.782643	0.574452
N	-2.042516	-0.628524	-0.499481
N	-1.435126	0.017195	-1.501317
N	2.449417	-0.795429	0.181736
N	1.350776	2.603239	0.983254
N	2.109543	3.346963	0.201712
C	-3.479604	-0.460211	-0.312990
C	-3.801662	0.996972	0.052440
C	-4.227032	-0.964749	-1.538412
C	-1.184208	-1.292423	0.292640
C	-5.282369	1.147949	0.384606
C	-2.952662	1.487803	1.220585
C	0.077040	-1.048488	-0.233333
C	-0.154592	-0.219370	-1.347374
C	-1.601651	-2.059617	1.492922
C	1.347996	-1.613825	0.224847
C	3.784446	-1.405495	0.217724
C	2.351415	0.597949	0.139062
C	4.187718	-2.044505	-1.097205
C	3.165146	1.377557	-0.652965
C	1.458328	1.293074	0.967938
C	2.991914	2.754075	-0.579411
H	-3.745896	-1.090103	0.538278
H	-3.581502	1.617890	-0.822363
H	-5.296673	-1.003943	-1.341631
H	-4.067115	-0.319366	-2.402170
H	-3.909404	-1.974272	-1.799091
H	-5.926644	0.926825	-0.466014
H	-5.498696	2.170968	0.694936
H	-5.571957	0.487337	1.205214
H	-3.114722	0.877130	2.112110
H	-3.219432	2.514524	1.475032
H	-1.884039	1.481860	0.999672
H	0.563001	0.177254	-2.049849
H	-2.250640	-2.895198	1.227389
H	-0.735892	-2.463259	2.009916
H	-2.145864	-1.429153	2.196748
H	4.491893	-0.626281	0.494772
H	3.808109	-2.137307	1.024321
H	4.224967	-1.311647	-1.903285
H	5.180067	-2.484705	-0.998376
H	3.501332	-2.838443	-1.390253
H	3.901964	0.958825	-1.324720
H	0.818508	0.764114	1.662578
H	3.593886	3.410516	-1.193981

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	1.224008
N2	N3	1.337741
N2	C7	1.458880
N2	C10	1.343469
N3	C14	1.311270
N4	C17	1.468257
N4	C16	1.372865
N4	C18	1.397472
N5	C21	1.314661
N5	N6	1.318962
N6	C22	1.319185
C7	H23	1.091940
C7	C9	1.521468
C7	C8	1.536438
C8	C11	1.524999
C8	H24	1.095121
C8	C12	1.525214
C9	H26	1.090032
C9	H25	1.088297
C9	H27	1.089944
C10	C15	1.484427
C10	C13	1.388128
C11	H29	1.090720
C11	H28	1.089743
C11	H30	1.092551
C12	H33	1.091235
C12	H31	1.092704
C12	H32	1.090901
C13	C14	1.407898
C13	C16	1.464535
C14	H34	1.079686
C15	H36	1.086162
C15	H37	1.090424
C15	H35	1.090821
C17	H38	1.088307
C17	H39	1.089361
C17	C19	1.516575
C18	C21	1.402797
C18	C20	1.377408
C19	H40	1.090061
C19	H41	1.090092
C19	H42	1.089652
C20	H43	1.081431
C20	C22	1.389324
C21	H44	1.082448
C22	H45	1.082119

Solvation input


CPCM Dielectric	-0.04642186Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-972.61474705	Eh
Nuclear Repulsion	1886.87695854	Eh
Electronic Energy	-2859.49170560	Eh
One Electron Energy	-5067.56870879	Eh
Two Electron Energy	2208.07700319	Eh
Potential Energy	-1940.90754062	Eh
Kinetic Energy	968.29279356	Eh
Virial Ratio	2.00446348
Dispersion correction	-0.024446029	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.27561	19.58879	0.31317
y	-4.62633	3.60518	-1.02115
z	0.60140	-0.80081	-0.19941
μ [Debye]			2.76179

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-972.61474705	Eh
Final Single Point Energy	-972.63919308
CPCM Dielectric	-0.04642186	Eh
Nuclear Repulsion	1886.87695854	Eh
Dispersion correction	-0.024446029	Eh

Report data

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