Dimpropyridaz_CONF45_water

Title:	Dimpropyridaz_CONF45_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348880
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_CONF45_water
O	1.594530	-2.851008	1.007390
N	-1.829090	-0.087403	0.325882
N	-1.954060	-0.581004	1.561488
N	2.425194	-0.905144	0.212219
N	1.596878	2.568775	1.028249
N	2.078748	3.233545	-0.004350
C	-2.920478	0.695099	-0.246468
C	-4.207270	-0.138582	-0.306362
C	-3.057025	2.006419	0.514392
C	-0.644549	-0.378522	-0.238729
C	-5.343745	0.667146	-0.925741
C	-3.989034	-1.427624	-1.091787
C	0.049237	-1.116086	0.710886
C	-0.833706	-1.222435	1.798084
C	-0.275782	0.011928	-1.622865
C	1.395694	-1.693759	0.664675
C	3.675267	-1.558567	-0.194857
C	2.327363	0.483948	0.100704
C	3.574339	-2.260440	-1.536134
C	2.873697	1.186037	-0.951946
C	1.717200	1.261225	1.096921
C	2.710500	2.565529	-0.949562
H	-2.620150	0.922452	-1.271452
H	-4.491785	-0.395929	0.718745
H	-3.452335	1.850348	1.518546
H	-2.089715	2.502860	0.598659
H	-3.725543	2.686195	-0.010528
H	-5.622674	1.529793	-0.321085
H	-6.234233	0.045853	-1.029448
H	-5.077222	1.028420	-1.921892
H	-4.910890	-2.009130	-1.135842
H	-3.226593	-2.067517	-0.645998
H	-3.686401	-1.214375	-2.119952
H	-0.666661	-1.715017	2.744126
H	0.627867	-0.505476	-1.936749
H	-1.061062	-0.253688	-2.331224
H	-0.100622	1.085640	-1.708486
H	4.451204	-0.795817	-0.219170
H	3.965788	-2.260492	0.585619
H	2.818615	-3.045241	-1.527289
H	3.331485	-1.563884	-2.338659
H	4.530834	-2.725641	-1.775167
H	3.388941	0.706383	-1.772139
H	1.322270	0.806518	1.995449
H	3.100789	3.158664	-1.766106

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	1.223199
N2	C7	1.459802
N2	N3	1.336406
N2	C10	1.344125
N3	C14	1.312480
N4	C17	1.468113
N4	C16	1.373499
N4	C18	1.396991
N5	N6	1.319234
N5	C21	1.314869
N6	C22	1.318629
C7	C9	1.522207
C7	H23	1.092007
C7	C8	1.534420
C8	H24	1.094541
C8	C12	1.525172
C8	C11	1.524599
C9	H26	1.090524
C9	H27	1.088372
C9	H25	1.090391
C10	C15	1.484679
C10	C13	1.388203
C11	H30	1.092644
C11	H28	1.089757
C11	H29	1.090747
C12	H33	1.092788
C12	H31	1.090829
C12	H32	1.090645
C13	C16	1.465874
C13	C14	1.404599
C14	H34	1.079600
C15	H35	1.087571
C15	H37	1.091270
C15	H36	1.090408
C17	H39	1.089148
C17	C19	1.517180
C17	H38	1.088328
C18	C21	1.403177
C18	C20	1.378217
C19	H42	1.090152
C19	H41	1.090053
C19	H40	1.089546
C20	H43	1.080861
C20	C22	1.389114
C21	H44	1.081703
C22	H45	1.082072

Solvation input


CPCM Dielectric	-0.04886346Eh
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	-972.61330623	Eh
Nuclear Repulsion	1905.88382705	Eh
Electronic Energy	-2878.49713328	Eh
One Electron Energy	-5104.91990031	Eh
Two Electron Energy	2226.42276703	Eh
Potential Energy	-1940.91015524	Eh
Kinetic Energy	968.29684901	Eh
Virial Ratio	2.00445778
Dispersion correction	-0.025597926	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.40434	19.17348	0.76915
y	-2.13439	2.29690	0.16252
z	-15.09183	11.95029	-3.14154
μ [Debye]			8.23138

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-972.61330623	Eh
Final Single Point Energy	-972.63890415
CPCM Dielectric	-0.04886346	Eh
Nuclear Repulsion	1905.88382705	Eh
Dispersion correction	-0.025597926	Eh

Report data

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