picarbutrazox_Z_CONF350_gas

Title:	picarbutrazox_Z_CONF350_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401046
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H23N7O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
picarbutrazox_Z_CONF350_gas
O	-6.242995	0.636241	0.149154
O	1.635676	0.156960	-0.511847
O	-5.633031	-1.521971	0.459751
N	-4.134398	0.109150	-0.102409
N	-1.904355	0.217529	-0.427373
N	3.456839	-1.285061	1.190074
N	2.631832	1.043286	-0.727974
N	4.602089	-1.778227	-0.549635
N	3.804819	-2.560635	1.285003
N	4.483959	-2.840027	0.245296
C	-7.653008	0.461797	0.444079
C	-8.214353	1.867967	0.270017
C	-8.305834	-0.485848	-0.555188
C	-7.853424	-0.003914	1.881774
C	-5.379457	-0.374509	0.198066
C	-2.929390	-0.575344	-0.154229
C	-0.685511	-0.295903	-0.513657
C	3.784989	0.572064	-0.452381
C	4.957419	1.448933	-0.618390
C	0.379754	0.709333	-0.848163
C	-2.783336	-1.947935	0.060648
C	3.952786	-0.807280	0.041476
C	-0.426137	-1.644996	-0.330329
C	-1.507197	-2.465236	-0.035847
C	6.248273	0.925866	-0.660596
C	4.782611	2.830210	-0.738003
C	7.339558	1.766556	-0.822606
C	5.874311	3.662519	-0.896691
C	7.158594	3.134291	-0.939367
C	2.656232	-0.654365	2.210662
H	-7.744657	2.571419	0.958366
H	-9.285292	1.868625	0.471132
H	-8.064102	2.232343	-0.746826
H	-7.968180	-1.512279	-0.435542
H	-9.386888	-0.470035	-0.411278
H	-8.107439	-0.170277	-1.580525
H	-8.915805	0.031399	2.126233
H	-7.334888	0.653922	2.580906
H	-7.508970	-1.022703	2.041497
H	-4.046023	1.095553	-0.293065
H	0.344436	0.953122	-1.915686
H	0.196866	1.632754	-0.291721
H	-3.627392	-2.575804	0.290604
H	0.570788	-2.050652	-0.419848
H	-1.351508	-3.524859	0.118849
H	6.407842	-0.141202	-0.594879
H	3.786240	3.248320	-0.700651
H	8.334487	1.343827	-0.861072
H	5.723880	4.730442	-0.983604
H	8.011662	3.788208	-1.062857
H	2.977550	-1.021218	3.180954
H	2.799764	0.421842	2.171235
H	1.602378	-0.880451	2.064440

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	C11	1.451051
O1	C15	1.330303
O2	C20	1.412644
O2	N7	1.350782
O3	C15	1.203930
N4	H40	1.008539
N4	C16	1.386817
N4	C15	1.369081
N5	C16	1.324369
N5	C17	1.325382
N6	N9	1.325591
N6	C30	1.442341
N6	C22	1.339222
N7	C18	1.275842
N8	N10	1.331649
N8	C22	1.309101
N9	N10	1.272903
C11	C14	1.524474
C11	C12	1.524047
C11	C13	1.524056
C12	H33	1.090557
C12	H32	1.089660
C12	H31	1.090543
C13	H36	1.090991
C13	H35	1.090705
C13	H34	1.087146
C14	H38	1.091061
C14	H37	1.090716
C14	H39	1.087240
C16	C21	1.396965
C17	C23	1.385978
C17	C20	1.502392
C18	C22	1.474666
C18	C19	1.473448
C19	C26	1.397423
C19	C25	1.393443
C20	H42	1.093518
C20	H41	1.095576
C21	C24	1.380378
C21	H43	1.076815
C23	C24	1.388598
C23	H44	1.080014
C24	H45	1.082114
C25	C27	1.387051
C25	H46	1.080933
C26	H47	1.081187
C26	C28	1.381929
C27	C29	1.384587
C27	H48	1.081695
C28	C29	1.389327
C28	H49	1.081963
C29	H50	1.081934
C30	H51	1.085953
C30	H52	1.086452
C30	H53	1.087706

Total SCF energy

	Value	Units
Total Energy	-1384.97178768	Eh
Nuclear Repulsion	2710.52079708	Eh
Electronic Energy	-4095.49258476	Eh
One Electron Energy	-7269.67943114	Eh
Two Electron Energy	3174.18684638	Eh
Potential Energy	-2764.25428915	Eh
Kinetic Energy	1379.28250147	Eh
Virial Ratio	2.00412482
Dispersion correction	-0.024798948	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.57126	38.18390	-1.38736
y	10.57380	-8.52940	2.04440
z	5.85964	-5.09449	0.76514
μ [Debye]			6.57427

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97178768	Eh
Final Single Point Energy	-1384.99658663
Nuclear Repulsion	2710.52079708	Eh
Dispersion correction	-0.024798948	Eh

Report data

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