picarbutrazox_E_CONF34_gas

Title:	picarbutrazox_E_CONF34_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401481
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_E_CONF34_gas
O	-4.301471	1.404234	-1.362912
O	2.699963	1.075051	0.940290
O	-3.137929	1.232890	-3.298982
N	-2.143984	1.754580	-1.309059
N	-0.026097	2.033244	-0.581138
N	-0.204926	-1.472224	2.465177
N	1.749310	0.276124	1.462293
N	1.269533	-3.014045	2.675886
N	-0.797618	-2.538237	2.986942
N	0.089315	-3.445096	3.102461
C	-5.602170	1.051673	-1.903734
C	-6.056728	2.075903	-2.936298
C	-5.590807	-0.362070	-2.473708
C	-6.506188	1.108877	-0.678533
C	-3.205836	1.439708	-2.115014
C	-0.797625	1.815305	-1.637530
C	1.288849	2.097908	-0.738212
C	2.129849	-0.913114	1.722767
C	3.484974	-1.470522	1.525841
C	2.110597	2.293003	0.506448
C	-0.285868	1.661008	-2.927545
C	1.090483	-1.777623	2.275365
C	1.898882	1.947279	-1.973594
C	1.085976	1.729559	-3.075085
C	4.596639	-0.834141	2.071278
C	3.659671	-2.638733	0.789987
C	5.863640	-1.360074	1.881558
C	4.929969	-3.152212	0.587015
C	6.033783	-2.515863	1.133922
C	-0.964770	-0.267374	2.223677
H	-7.090721	1.869783	-3.215301
H	-5.455533	2.047216	-3.841744
H	-6.023689	3.086195	-2.526000
H	-5.213953	-1.076659	-1.740548
H	-6.611327	-0.656304	-2.721519
H	-4.992735	-0.442669	-3.377919
H	-6.189499	0.395281	0.082934
H	-7.529823	0.863464	-0.960156
H	-6.511260	2.104589	-0.233733
H	-2.328443	1.910948	-0.330214
H	2.956169	2.954398	0.314636
H	1.493403	2.724170	1.297561
H	-0.931948	1.492561	-3.772648
H	2.974871	1.995967	-2.069501
H	1.520227	1.612522	-4.059156
H	4.474592	0.065599	2.658662
H	2.802205	-3.152260	0.377691
H	6.720239	-0.864811	2.319042
H	5.054679	-4.058412	0.009583
H	7.024810	-2.923140	0.982786
H	-0.610304	0.542887	2.856006
H	-0.871814	0.047189	1.188308
H	-1.999691	-0.494414	2.460409

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	1.329410
O1	C11	1.452104
O2	C20	1.420908
O2	N7	1.347038
O3	C15	1.203813
N4	C15	1.369758
N4	H40	1.008273
N4	C16	1.387178
N5	C17	1.325872
N5	C16	1.326166
N6	C22	1.344389
N6	N9	1.326615
N6	C30	1.444766
N7	C18	1.275517
N8	C22	1.311951
N8	N10	1.326908
N9	N10	1.273730
C11	C14	1.523692
C11	C13	1.524358
C11	C12	1.523765
C12	H32	1.087240
C12	H33	1.090929
C12	H31	1.090628
C13	H36	1.087099
C13	H34	1.090954
C13	H35	1.090617
C14	H37	1.090570
C14	H38	1.089664
C14	H39	1.090557
C16	C21	1.396367
C17	C23	1.386001
C17	C20	1.504164
C18	C19	1.478461
C18	C22	1.460487
C19	C25	1.392222
C19	C26	1.391660
C20	H41	1.090517
C20	H42	1.092105
C21	H43	1.077030
C21	C24	1.381457
C23	H44	1.081351
C23	C24	1.386182
C24	H45	1.081974
C25	H46	1.081410
C25	C27	1.384879
C26	C28	1.385105
C26	H47	1.081178
C27	H48	1.081869
C27	C29	1.386995
C28	H49	1.081748
C28	C29	1.386525
C29	H50	1.082059
C30	H52	1.086085
C30	H53	1.085657
C30	H51	1.087202

Total SCF energy

	Value	Units
Total Energy	-1384.97018901	Eh
Nuclear Repulsion	2833.94594415	Eh
Electronic Energy	-4218.91613316	Eh
One Electron Energy	-7516.95007338	Eh
Two Electron Energy	3298.03394022	Eh
Potential Energy	-2764.27742283	Eh
Kinetic Energy	1379.30723382	Eh
Virial Ratio	2.00410565
Dispersion correction	-0.025537476	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.02518	25.90498	-0.12020
y	9.28645	-7.23188	2.05458
z	-13.85633	12.83723	-1.01910
μ [Debye]			5.83745

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97018901	Eh
Final Single Point Energy	-1384.99572649
Nuclear Repulsion	2833.94594415	Eh
Dispersion correction	-0.025537476	Eh

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