Dimpropyridaz_CONF46_gas

Title:	Dimpropyridaz_CONF46_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348938
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_CONF46_gas
O	1.836795	-2.578073	-1.379155
N	-2.001268	-0.675777	-0.206642
N	-2.069001	-1.025530	-1.492879
N	2.361713	-0.791056	-0.096067
N	2.443184	2.363666	1.756607
N	1.753423	3.177338	0.995682
C	-3.208000	-0.226025	0.474366
C	-3.650496	1.179365	0.024016
C	-4.298662	-1.280507	0.365733
C	-0.755757	-0.783223	0.300028
C	-2.509178	2.181896	0.148121
C	-4.275704	1.238983	-1.365891
C	0.037017	-1.226537	-0.746403
C	-0.852155	-1.375964	-1.826514
C	-0.419049	-0.523684	1.725293
C	1.459269	-1.592341	-0.787175
C	3.700596	-1.341866	0.132132
C	2.123835	0.546018	0.217854
C	3.747756	-2.338517	1.276911
C	1.427191	1.419013	-0.598578
C	2.624876	1.108202	1.399136
C	1.268660	2.720436	-0.146461
H	-2.930007	-0.134039	1.526536
H	-4.423872	1.466064	0.746366
H	-5.200943	-0.937102	0.872175
H	-4.546658	-1.496636	-0.671027
H	-3.982852	-2.212049	0.835098
H	-2.864969	3.194632	-0.042890
H	-1.716576	1.974409	-0.572873
H	-2.063191	2.179688	1.144735
H	-5.139474	0.581043	-1.458316
H	-3.564657	0.960060	-2.141343
H	-4.620210	2.253311	-1.572044
H	-0.627776	-1.717395	-2.824981
H	0.554254	-0.944733	1.963517
H	-0.383941	0.542981	1.954317
H	-1.138483	-0.986736	2.401150
H	4.036748	-1.815531	-0.789583
H	4.376292	-0.508096	0.319964
H	3.441598	-1.885959	2.221019
H	3.102164	-3.193385	1.082303
H	4.763215	-2.714239	1.402888
H	1.020030	1.119073	-1.553405
H	3.193970	0.511774	2.103069
H	0.726521	3.444906	-0.741547

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	1.210221
N2	C10	1.348909
N2	N3	1.334661
N2	C7	1.456795
N3	C14	1.309515
N4	C17	1.465631
N4	C16	1.390717
N4	C18	1.393879
N5	N6	1.310282
N5	C21	1.317948
N6	C22	1.322212
C7	H23	1.092155
C7	C9	1.520946
C7	C8	1.540694
C8	C11	1.524164
C8	H24	1.096402
C8	C12	1.525215
C9	H27	1.089867
C9	H25	1.090193
C9	H26	1.087697
C10	C15	1.487317
C10	C13	1.385654
C11	H28	1.090278
C11	H30	1.091856
C11	H29	1.091376
C12	H32	1.088445
C12	H33	1.090892
C12	H31	1.089737
C13	C16	1.469107
C13	C14	1.406981
C14	H34	1.078822
C15	H35	1.086900
C15	H36	1.091540
C15	H37	1.090314
C17	H39	1.089504
C17	C19	1.518570
C17	H38	1.089456
C18	C20	1.383472
C18	C21	1.400900
C19	H40	1.090817
C19	H42	1.090043
C19	H41	1.088789
C20	C22	1.386811
C20	H43	1.080481
C21	H44	1.084028
C22	H45	1.083005

Total SCF energy

	Value	Units
Total Energy	-972.58611974	Eh
Nuclear Repulsion	1922.15598802	Eh
Electronic Energy	-2894.74210777	Eh
One Electron Energy	-5137.50759761	Eh
Two Electron Energy	2242.76548984	Eh
Potential Energy	-1940.93792879	Eh
Kinetic Energy	968.35180904	Eh
Virial Ratio	2.00437270
Dispersion correction	-0.026717351	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.05872	16.45194	-0.60677
y	-0.14712	-0.11259	-0.25971
z	5.46869	-4.99393	0.47476
μ [Debye]			2.06656

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-972.58611974	Eh
Final Single Point Energy	-972.61283709
Nuclear Repulsion	1922.15598802	Eh
Dispersion correction	-0.026717351	Eh

Report data

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