picarbutrazox_Z_CONF117_gas

Title:	picarbutrazox_Z_CONF117_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401083
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_CONF117_gas
O	-5.575197	-0.269098	0.246970
O	1.461021	1.888658	-0.866482
O	-4.453306	-1.159354	2.000207
N	-3.491005	0.328609	0.559032
N	-1.485868	1.357875	0.404197
N	1.838351	-0.649239	-2.250129
N	2.548160	1.543035	-0.139480
N	3.681646	0.062554	-3.077825
N	1.900845	-1.059255	-3.507961
N	2.998588	-0.625946	-3.988455
C	-6.836522	-0.948539	0.487607
C	-6.670375	-2.459322	0.376054
C	-7.424694	-0.539253	1.832610
C	-7.721112	-0.439099	-0.643332
C	-4.517846	-0.445185	1.032792
C	-2.222318	0.496182	1.093481
C	-0.257303	1.643755	0.815249
C	3.296623	0.678775	-0.705495
C	4.550175	0.305397	-0.026361
C	0.529666	2.588769	-0.052737
C	-1.745226	-0.158119	2.231958
C	2.948611	0.055344	-1.992712
C	0.301731	1.070233	1.948057
C	-0.464776	0.150945	2.648617
C	4.996086	1.044151	1.073220
C	5.296680	-0.794801	-0.442488
C	6.148503	0.680552	1.742907
C	6.453700	-1.155358	0.232611
C	6.882156	-0.423819	1.327323
C	0.700999	-0.972898	-1.422794
H	-6.206486	-2.732609	-0.572828
H	-7.653151	-2.931588	0.406909
H	-6.076550	-2.874186	1.186727
H	-8.438249	-0.933349	1.916157
H	-6.848958	-0.920964	2.672174
H	-7.488000	0.546624	1.916857
H	-7.307343	-0.696885	-1.618875
H	-7.841484	0.643807	-0.597942
H	-8.711098	-0.888795	-0.571320
H	-3.663737	0.893935	-0.258400
H	-0.142290	3.092687	-0.745491
H	1.055368	3.336393	0.546773
H	-2.352890	-0.866157	2.769599
H	1.302968	1.327126	2.263222
H	-0.065192	-0.329148	3.532293
H	4.437637	1.911975	1.394996
H	4.991388	-1.372597	-1.303506
H	6.482419	1.265738	2.589468
H	7.022357	-2.010836	-0.106334
H	7.787029	-0.704679	1.849731
H	0.386968	-1.987820	-1.648611
H	0.978719	-0.910787	-0.374027
H	-0.120387	-0.286361	-1.612946

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	C15	1.329103
O1	C11	1.452752
O2	N7	1.352723
O2	C20	1.421182
O3	C15	1.204199
N4	C16	1.386825
N4	H40	1.008774
N4	C15	1.370258
N5	C17	1.326674
N5	C16	1.326645
N6	N9	1.324447
N6	C30	1.443194
N6	C22	1.339917
N7	C18	1.275741
N8	C22	1.309528
N8	N10	1.330356
N9	N10	1.274233
C11	C14	1.523500
C11	C12	1.523980
C11	C13	1.523973
C12	H31	1.090988
C12	H32	1.090796
C12	H33	1.087166
C13	H35	1.087218
C13	H34	1.090681
C13	H36	1.090978
C14	H38	1.090521
C14	H39	1.089718
C14	H37	1.090570
C16	C21	1.397089
C17	C20	1.505248
C17	C23	1.387336
C18	C19	1.473780
C18	C22	1.471974
C19	C25	1.397738
C19	C26	1.393150
C20	H42	1.093031
C20	H41	1.088745
C21	C24	1.381549
C21	H43	1.076862
C23	H44	1.080647
C23	C24	1.386870
C24	H45	1.082146
C25	H46	1.080983
C25	C27	1.381575
C26	H47	1.080927
C26	C28	1.387247
C27	H48	1.081946
C27	C29	1.389457
C28	C29	1.384600
C28	H49	1.081710
C29	H50	1.081937
C30	H51	1.086129
C30	H52	1.086691
C30	H53	1.087274

Total SCF energy

	Value	Units
Total Energy	-1384.97114422	Eh
Nuclear Repulsion	2799.50809859	Eh
Electronic Energy	-4184.47924280	Eh
One Electron Energy	-7447.49341470	Eh
Two Electron Energy	3263.01417189	Eh
Potential Energy	-2764.25236698	Eh
Kinetic Energy	1379.28122277	Eh
Virial Ratio	2.00412528
Dispersion correction	-0.026648376	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.49069	33.90330	-1.58738
y	-7.90014	7.88556	-0.01458
z	12.39969	-10.34262	2.05707
μ [Debye]			6.60453

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97114422	Eh
Final Single Point Energy	-1384.99779259
Nuclear Repulsion	2799.50809859	Eh
Dispersion correction	-0.026648376	Eh

Report data

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