Dimpropyridaz_CONF44_water

Title:	Dimpropyridaz_CONF44_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348881
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_CONF44_water
O	1.570349	-2.856281	1.015665
N	-1.805746	-0.025198	0.349845
N	-1.928615	-0.498905	1.593490
N	2.424815	-0.923184	0.214492
N	1.642077	2.560905	1.029497
N	2.105211	3.216263	-0.017731
C	-2.895673	0.752096	-0.232741
C	-4.186834	-0.076176	-0.264056
C	-3.019153	2.082704	0.494470
C	-0.635619	-0.353668	-0.223835
C	-5.318713	0.712803	-0.912121
C	-3.975954	-1.392482	-1.003862
C	0.051548	-1.093982	0.728215
C	-0.820456	-1.162924	1.826997
C	-0.273544	0.007017	-1.617609
C	1.387164	-1.696838	0.671459
C	3.666655	-1.590825	-0.194180
C	2.339819	0.466946	0.098154
C	3.552684	-2.301360	-1.529569
C	2.870325	1.158896	-0.968850
C	1.755722	1.253080	1.102673
C	2.713687	2.539407	-0.972000
H	-2.601058	0.952448	-1.265022
H	-4.473266	-0.295869	0.769254
H	-3.697464	2.747578	-0.036925
H	-3.396598	1.954825	1.509416
H	-2.051020	2.581497	0.547124
H	-6.214656	0.095235	-0.985619
H	-5.053194	1.028783	-1.923861
H	-5.587628	1.602667	-0.343687
H	-3.218915	-2.022188	-0.534937
H	-3.670217	-1.216750	-2.038176
H	-4.901712	-1.968733	-1.029170
H	-0.654103	-1.644537	2.778766
H	0.622973	-0.524581	-1.928322
H	-1.066648	-0.265220	-2.314816
H	-0.089490	1.077228	-1.724826
H	4.448565	-0.834573	-0.228786
H	3.955330	-2.289306	0.590191
H	3.317219	-1.607454	-2.336605
H	4.502406	-2.780652	-1.767501
H	2.786871	-3.076095	-1.513506
H	3.364983	0.670733	-1.796952
H	1.378693	0.805283	2.012491
H	3.092018	3.125651	-1.799133

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	1.223251
N2	C7	1.459977
N2	N3	1.336468
N2	C10	1.343949
N3	C14	1.312807
N4	C17	1.467966
N4	C16	1.372618
N4	C18	1.397577
N5	N6	1.319346
N5	C21	1.314791
N6	C22	1.318714
C7	C9	1.521381
C7	H23	1.092036
C7	C8	1.534312
C8	H24	1.094549
C8	C12	1.524613
C8	C11	1.524345
C9	H27	1.090343
C9	H25	1.088368
C9	H26	1.090382
C10	C15	1.484519
C10	C13	1.388043
C11	H29	1.092685
C11	H30	1.089629
C11	H28	1.090645
C12	H32	1.092777
C12	H33	1.090749
C12	H31	1.090655
C13	C16	1.466467
C13	C14	1.404445
C14	H34	1.079578
C15	H35	1.087604
C15	H37	1.091203
C15	H36	1.090516
C17	H39	1.089241
C17	C19	1.516942
C17	H38	1.088346
C18	C21	1.402938
C18	C20	1.377944
C19	H41	1.090094
C19	H40	1.090072
C19	H42	1.089469
C20	H43	1.081084
C20	C22	1.389373
C21	H44	1.081870
C22	H45	1.082112

Solvation input


CPCM Dielectric	-0.04912916Eh
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	-972.61327377	Eh
Nuclear Repulsion	1907.57307104	Eh
Electronic Energy	-2880.18634481	Eh
One Electron Energy	-5108.31076770	Eh
Two Electron Energy	2228.12442289	Eh
Potential Energy	-1940.91463666	Eh
Kinetic Energy	968.30136290	Eh
Virial Ratio	2.00445307
Dispersion correction	-0.025660438	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.44322	19.20396	0.76073
y	-2.12315	2.25758	0.13443
z	-15.03610	11.86923	-3.16687
μ [Debye]			8.28558

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-972.61327377	Eh
Final Single Point Energy	-972.63893421
CPCM Dielectric	-0.04912916	Eh
Nuclear Repulsion	1907.57307104	Eh
Dispersion correction	-0.025660438	Eh

Report data

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