Dimpropyridaz_CONF6_gas

Title:	Dimpropyridaz_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348932
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_CONF6_gas
O	1.239497	-2.526211	0.710591
N	-2.062630	-0.022958	-0.056291
N	-1.546351	1.065376	0.518238
N	2.422701	-0.601740	0.624984
N	2.319128	1.962021	-1.998326
N	2.963399	2.963821	-1.447606
C	-3.457416	0.006737	-0.470930
C	-4.372048	0.199503	0.748513
C	-3.639215	1.063147	-1.553353
C	-1.181304	-1.032418	-0.162132
C	-5.840611	0.156310	0.337417
C	-4.095786	-0.848626	1.821964
C	0.007638	-0.550547	0.369175
C	-0.299021	0.766172	0.775051
C	-1.519132	-2.350789	-0.761170
C	1.240793	-1.322321	0.554715
C	3.627786	-1.303896	1.065036
C	2.603039	0.621708	-0.031025
C	4.383821	-1.961229	-0.076962
C	3.291597	1.672483	0.538943
C	2.144134	0.837922	-1.336003
C	3.437398	2.824371	-0.223290
H	-3.667163	-0.977980	-0.897911
H	-4.155619	1.187795	1.165730
H	-2.911555	0.925194	-2.352866
H	-4.630926	1.001155	-1.997512
H	-3.503830	2.064131	-1.145420
H	-6.111145	0.962231	-0.343589
H	-6.482709	0.248980	1.213678
H	-6.089847	-0.790830	-0.147680
H	-4.758276	-0.703205	2.675779
H	-3.073525	-0.802458	2.195873
H	-4.272947	-1.859394	1.445015
H	0.338035	1.489058	1.260233
H	-0.642065	-2.988777	-0.785573
H	-2.279212	-2.869694	-0.175001
H	-1.897795	-2.247099	-1.779113
H	4.269230	-0.587114	1.578775
H	3.332293	-2.046634	1.802109
H	3.771241	-2.717828	-0.562501
H	4.693250	-1.231033	-0.825161
H	5.283276	-2.447761	0.300889
H	3.692653	1.621714	1.542427
H	1.611994	0.060259	-1.870124
H	3.959681	3.686437	0.172556

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	1.213940
N2	C7	1.455416
N2	C10	1.344227
N2	N3	1.334578
N3	C14	1.308170
N4	C16	1.386031
N4	C17	1.462497
N4	C18	1.399891
N5	C21	1.316394
N5	N6	1.312243
N6	C22	1.320254
C7	C9	1.523382
C7	C8	1.536474
C7	H23	1.093606
C8	C11	1.525629
C8	H24	1.094364
C8	C12	1.525514
C9	H27	1.089361
C9	H25	1.089835
C9	H26	1.088398
C10	C15	1.486969
C10	C13	1.388550
C11	H29	1.090280
C11	H28	1.089250
C11	H30	1.092937
C12	H32	1.089476
C12	H31	1.090431
C12	H33	1.093219
C13	C16	1.466537
C13	C14	1.411568
C14	H34	1.078798
C15	H35	1.084837
C15	H37	1.091029
C15	H36	1.091136
C17	H39	1.087314
C17	H38	1.090484
C17	C19	1.519156
C18	C21	1.400111
C18	C20	1.379530
C19	H41	1.090291
C19	H42	1.090185
C19	H40	1.087862
C20	H43	1.081852
C20	C22	1.388922
C21	H44	1.083152
C22	H45	1.082881

Total SCF energy

	Value	Units
Total Energy	-972.59064865	Eh
Nuclear Repulsion	1864.00476538	Eh
Electronic Energy	-2836.59541403	Eh
One Electron Energy	-5021.78755449	Eh
Two Electron Energy	2185.19214046	Eh
Potential Energy	-1940.94409030	Eh
Kinetic Energy	968.35344165	Eh
Virial Ratio	2.00437568
Dispersion correction	-0.023438635	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.70638	22.32988	-0.37650
y	-9.26090	8.58074	-0.68016
z	2.31642	-1.54125	0.77517
μ [Debye]			2.79049

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-972.59064865	Eh
Final Single Point Energy	-972.61408728
Nuclear Repulsion	1864.00476538	Eh
Dispersion correction	-0.023438635	Eh

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