Dimpropyridaz_CONF49_water

Title:	Dimpropyridaz_CONF49_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348877
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_CONF49_water
O	1.975944	-2.763724	-1.263548
N	-1.923251	-0.828979	-0.283247
N	-1.971781	-1.197394	-1.567168
N	2.397937	-0.807732	-0.214076
N	2.130363	2.388831	1.546638
N	1.365764	3.103791	0.751041
C	-3.071066	-0.202005	0.368035
C	-2.960943	1.333807	0.278496
C	-4.374920	-0.776455	-0.153967
C	-0.692361	-0.950029	0.248837
C	-3.171305	1.880621	-1.127481
C	-3.907570	1.996175	1.272159
C	0.110383	-1.433770	-0.772067
C	-0.754355	-1.586302	-1.868410
C	-0.386169	-0.657518	1.671633
C	1.545417	-1.727705	-0.777971
C	3.755561	-1.248591	0.130258
C	2.025186	0.510318	0.061674
C	3.800776	-2.136249	1.360279
C	1.260064	1.279606	-0.793292
C	2.447898	1.148716	1.234021
C	0.948210	2.566563	-0.382677
H	-2.992632	-0.471130	1.423900
H	-1.940906	1.592088	0.585539
H	-4.399934	-1.858855	-0.030103
H	-5.205699	-0.366498	0.418464
H	-4.546852	-0.551204	-1.204199
H	-4.189863	1.709539	-1.480466
H	-2.487177	1.439172	-1.852423
H	-3.002356	2.958322	-1.137492
H	-3.744901	3.074608	1.289921
H	-3.747346	1.623111	2.285581
H	-4.955138	1.829747	1.015639
H	-0.515551	-1.937375	-2.860921
H	-0.423472	0.411809	1.887003
H	-1.097661	-1.149724	2.335947
H	0.603453	-1.023867	1.934436
H	4.178465	-1.764859	-0.730440
H	4.365321	-0.358961	0.276556
H	3.210085	-3.042193	1.228763
H	4.830125	-2.438196	1.553771
H	3.433022	-1.617616	2.245840
H	0.909148	0.917113	-1.748855
H	3.062344	0.635773	1.962551
H	0.339209	3.204252	-1.009985

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	1.222487
N2	C7	1.461076
N2	N3	1.336614
N2	C10	1.346424
N3	C14	1.313058
N4	C17	1.468355
N4	C16	1.375179
N4	C18	1.397225
N5	C21	1.317742
N5	N6	1.314821
N6	C22	1.322226
C7	C8	1.542356
C7	C9	1.517404
C7	H23	1.092443
C8	H24	1.096111
C8	C11	1.523164
C8	C12	1.523877
C9	H26	1.089007
C9	H25	1.089751
C9	H27	1.087789
C10	C15	1.484475
C10	C13	1.385875
C11	H30	1.090909
C11	H28	1.091480
C11	H29	1.090160
C12	H32	1.091729
C12	H33	1.091283
C12	H31	1.090777
C13	C16	1.464840
C13	C14	1.404637
C14	H34	1.079517
C15	H35	1.091438
C15	H37	1.087487
C15	H36	1.090780
C17	C19	1.517542
C17	H38	1.089120
C17	H39	1.088417
C18	C20	1.381370
C18	C21	1.400227
C19	H42	1.090157
C19	H41	1.090032
C19	H40	1.089471
C20	C22	1.386404
C20	H43	1.080576
C21	H44	1.082317
C22	H45	1.082148

Solvation input


CPCM Dielectric	-0.04612536Eh
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	-972.61134738	Eh
Nuclear Repulsion	1930.67972044	Eh
Electronic Energy	-2903.29106782	Eh
One Electron Energy	-5153.90213473	Eh
Two Electron Energy	2250.61106691	Eh
Potential Energy	-1940.91143397	Eh
Kinetic Energy	968.30008658	Eh
Virial Ratio	2.00445240
Dispersion correction	-0.026945919	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.14621	16.71296	-0.43324
y	2.91429	-2.70859	0.20570
z	7.81644	-6.84036	0.97607
μ [Debye]			2.76429

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-972.61134738	Eh
Final Single Point Energy	-972.6382933
CPCM Dielectric	-0.04612536	Eh
Nuclear Repulsion	1930.67972044	Eh
Dispersion correction	-0.026945919	Eh

Report data

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