Dimpropyridaz_CONF50_gas

Title:	Dimpropyridaz_CONF50_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348936
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_CONF50_gas
O	1.606000	-2.874278	0.698316
N	-1.867164	-0.096831	0.313048
N	-1.915111	-0.688732	1.506869
N	2.337923	-0.971698	-0.285636
N	1.783645	2.486981	0.830134
N	2.190258	3.190567	-0.201084
C	-2.966405	0.775707	-0.077019
C	-4.285796	-0.007045	-0.121262
C	-2.984824	1.989781	0.843959
C	-0.725935	-0.347016	-0.355130
C	-5.436148	0.891538	-0.565650
C	-4.174079	-1.217893	-1.041957
C	0.024001	-1.160925	0.480026
C	-0.790741	-1.352015	1.612075
C	-0.466340	0.146360	-1.733851
C	1.359818	-1.749950	0.323567
C	3.613835	-1.617302	-0.598644
C	2.307416	0.427049	-0.284073
C	4.602624	-1.560238	0.553236
C	2.766905	1.174687	-1.350220
C	1.845558	1.171652	0.810817
C	2.681570	2.556754	-1.248763
H	-2.741661	1.113902	-1.092650
H	-4.492078	-0.361318	0.893247
H	-3.689642	2.739336	0.488973
H	-3.264099	1.703526	1.857327
H	-2.000171	2.455930	0.883499
H	-6.356508	0.313885	-0.654124
H	-5.238883	1.338531	-1.543381
H	-5.632105	1.699459	0.138089
H	-5.117321	-1.763834	-1.073426
H	-3.406687	-1.918415	-0.714268
H	-3.941567	-0.915688	-2.066896
H	-0.570552	-1.936404	2.491703
H	0.386246	-0.372151	-2.164164
H	-1.318628	-0.039276	-2.388272
H	-0.253190	1.216665	-1.756195
H	3.407792	-2.649766	-0.871300
H	4.034529	-1.136802	-1.482349
H	4.820223	-0.532183	0.845343
H	4.217361	-2.093270	1.420341
H	5.543701	-2.027538	0.262679
H	3.156645	0.718719	-2.250324
H	1.506512	0.681914	1.714487
H	3.015395	3.190696	-2.060963

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	1.210436
N2	C10	1.345904
N2	N3	1.333362
N2	C7	1.456642
N3	C14	1.309664
N4	C16	1.390501
N4	C17	1.463807
N4	C18	1.399081
N5	C21	1.316927
N5	N6	1.312927
N6	C22	1.319370
C7	C8	1.534748
C7	H23	1.093797
C7	C9	1.523980
C8	C11	1.525858
C8	H24	1.094208
C8	C12	1.525226
C9	H27	1.090138
C9	H25	1.088401
C9	H26	1.089427
C10	C15	1.487172
C10	C13	1.386484
C11	H30	1.089213
C11	H29	1.093011
C11	H28	1.090217
C12	H33	1.093567
C12	H31	1.090297
C12	H32	1.089496
C13	C16	1.468277
C13	C14	1.407784
C14	H34	1.078767
C15	H35	1.086704
C15	H37	1.091552
C15	H36	1.090469
C17	H39	1.090320
C17	H38	1.087555
C17	C19	1.519140
C18	C21	1.402330
C18	C20	1.380856
C19	H41	1.088311
C19	H40	1.090675
C19	H42	1.090146
C20	H43	1.081661
C20	C22	1.388411
C21	H44	1.082319
C22	H45	1.083047

Total SCF energy

	Value	Units
Total Energy	-972.58759261	Eh
Nuclear Repulsion	1898.89639032	Eh
Electronic Energy	-2871.48398293	Eh
One Electron Energy	-5091.23780360	Eh
Two Electron Energy	2219.75382067	Eh
Potential Energy	-1940.94270497	Eh
Kinetic Energy	968.35511236	Eh
Virial Ratio	2.00437079
Dispersion correction	-0.025176519	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.61146	17.68015	0.06868
y	0.46906	-0.43806	0.03100
z	-8.47998	6.64375	-1.83622
μ [Debye]			4.67124

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-972.58759261	Eh
Final Single Point Energy	-972.61276913
Nuclear Repulsion	1898.89639032	Eh
Dispersion correction	-0.025176519	Eh

Report data

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