Dimpropyridaz_CONF17_gas

Title:	Dimpropyridaz_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348954
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_CONF17_gas
O	1.396892	-2.740977	0.608416
N	-2.130443	-0.656713	-0.459164
N	-1.531867	0.127095	-1.359974
N	2.389952	-0.753341	0.202520
N	3.140906	2.748590	-0.555685
N	2.293234	3.404226	0.197178
C	-3.576477	-0.589972	-0.307911
C	-4.038533	0.750020	0.300337
C	-4.263492	-0.942589	-1.618652
C	-1.257595	-1.386332	0.262601
C	-3.255170	1.085316	1.565253
C	-4.027658	1.929715	-0.666167
C	0.001828	-1.020386	-0.188020
C	-0.248818	-0.074984	-1.204597
C	-1.665860	-2.357415	1.312772
C	1.281822	-1.585080	0.258045
C	3.710861	-1.378350	0.306174
C	2.307313	0.639963	0.229960
C	4.160059	-2.052144	-0.978839
C	1.433317	1.336970	1.043316
C	3.155975	1.429642	-0.552120
C	1.468260	2.720687	0.972953
H	-3.825800	-1.362754	0.422774
H	-5.080400	0.572795	0.592291
H	-3.957058	-0.277416	-2.422961
H	-4.024624	-1.963048	-1.917440
H	-5.345447	-0.870316	-1.505113
H	-3.689731	1.951250	2.065299
H	-2.216192	1.330111	1.336584
H	-3.258814	0.261905	2.282446
H	-4.425984	2.815659	-0.169483
H	-4.648368	1.748728	-1.543410
H	-3.021963	2.160089	-1.012590
H	0.457868	0.441034	-1.836039
H	-2.210898	-1.876263	2.126107
H	-2.306524	-3.139902	0.903208
H	-0.790962	-2.845696	1.729817
H	4.419241	-0.604150	0.599573
H	3.684918	-2.103606	1.119259
H	4.231460	-1.343930	-1.804705
H	5.143901	-2.500222	-0.838740
H	3.473952	-2.845843	-1.269063
H	0.745407	0.837056	1.710625
H	3.881042	0.976735	-1.218580
H	0.801324	3.319533	1.580717

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	1.213301
N2	N3	1.335705
N2	C7	1.455454
N2	C10	1.347276
N3	C14	1.308126
N4	C16	1.386660
N4	C17	1.464985
N4	C18	1.396022
N5	C21	1.319039
N5	N6	1.309660
N6	C22	1.322738
C7	H23	1.092362
C7	C9	1.521305
C7	C8	1.542414
C8	H24	1.096418
C8	C12	1.525100
C8	C11	1.525154
C9	H26	1.089802
C9	H27	1.090294
C9	H25	1.087782
C10	C15	1.487461
C10	C13	1.386767
C11	H29	1.091645
C11	H28	1.090289
C11	H30	1.091964
C12	H33	1.088349
C12	H31	1.090988
C12	H32	1.089767
C13	C14	1.410687
C13	C16	1.468413
C14	H34	1.079073
C15	H37	1.085261
C15	H35	1.090911
C15	H36	1.091091
C17	H39	1.089852
C17	H38	1.089620
C17	C19	1.518893
C18	C20	1.382475
C18	C21	1.398381
C19	H40	1.090284
C19	H41	1.090113
C19	H42	1.088545
C20	C22	1.385945
C20	H43	1.080942
C21	H44	1.083981
C22	H45	1.082958

Total SCF energy

	Value	Units
Total Energy	-972.58777805	Eh
Nuclear Repulsion	1888.59170818	Eh
Electronic Energy	-2861.17948623	Eh
One Electron Energy	-5070.67692458	Eh
Two Electron Energy	2209.49743835	Eh
Potential Energy	-1940.93365394	Eh
Kinetic Energy	968.34587589	Eh
Virial Ratio	2.00438057
Dispersion correction	-0.024439339	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.61103	19.35949	-1.25154
y	-5.07797	3.97956	-1.09841
z	1.45682	-0.62006	0.83676
μ [Debye]			4.73691

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-972.58777805	Eh
Final Single Point Energy	-972.61221739
Nuclear Repulsion	1888.59170818	Eh
Dispersion correction	-0.024439339	Eh

Report data

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