picarbutrazox_E_CONF437_gas

Title:	picarbutrazox_E_CONF437_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401448
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_CONF437_gas
O	-3.638151	2.936514	-0.698877
O	2.693746	0.224734	-0.231022
O	-3.842658	1.430169	-2.376450
N	-1.847130	1.859103	-1.349216
N	0.282302	1.154956	-1.594981
N	1.559301	-3.755263	0.271046
N	2.406977	-1.087181	-0.116374
N	2.123762	-3.622836	2.334895
N	1.382208	-4.949361	0.821851
N	1.720501	-4.853896	2.046216
C	-5.028885	3.351510	-0.663771
C	-5.445436	3.977545	-1.989814
C	-5.933051	2.187156	-0.276927
C	-5.041148	4.407669	0.433916
C	-3.191372	2.023543	-1.555371
C	-0.960885	1.043870	-2.035950
C	1.241794	0.439144	-2.163606
C	2.372008	-1.518808	1.083849
C	2.646605	-0.741756	2.311199
C	2.622842	0.609208	-1.591196
C	-1.314747	0.196724	-3.092157
C	2.026890	-2.931150	1.224151
C	1.001944	-0.423257	-3.219775
C	-0.302740	-0.532392	-3.682402
C	3.829788	-0.021525	2.448301
C	1.716072	-0.728547	3.345449
C	4.076413	0.700368	3.603916
C	1.956826	0.009794	4.491991
C	3.137850	0.723648	4.624744
C	1.250144	-3.547557	-1.124072
H	-6.431677	4.429603	-1.878075
H	-5.501902	3.249494	-2.795159
H	-4.754289	4.769259	-2.282658
H	-5.602543	1.730646	0.657072
H	-6.947597	2.555765	-0.120631
H	-5.972465	1.419456	-1.045920
H	-6.050414	4.797619	0.563251
H	-4.388153	5.245556	0.186940
H	-4.717852	3.991789	1.388734
H	-1.408951	2.406088	-0.623250
H	3.354787	0.053210	-2.185624
H	2.905320	1.662365	-1.594603
H	-2.332832	0.121020	-3.435068
H	1.806718	-0.994826	-3.661592
H	-0.536287	-1.194598	-4.505861
H	4.568807	-0.035061	1.659102
H	0.801443	-1.298899	3.257934
H	5.004165	1.247272	3.706479
H	1.224170	0.017608	5.287765
H	3.329804	1.292090	5.525176
H	2.156533	-3.365704	-1.696016
H	0.764113	-4.450176	-1.481356
H	0.588565	-2.694537	-1.248455

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	1.451756
O1	C15	1.329176
O2	C20	1.415246
O2	N7	1.347777
O3	C15	1.204341
N4	C15	1.369864
N4	C16	1.386232
N4	H40	1.009069
N5	C16	1.323748
N5	C17	1.325272
N6	N9	1.326883
N6	C30	1.443979
N6	C22	1.343953
N7	C18	1.275955
N8	C22	1.312085
N8	N10	1.327201
N9	N10	1.273823
C11	C13	1.524101
C11	C12	1.524410
C11	C14	1.523332
C12	H31	1.090648
C12	H32	1.087119
C12	H33	1.090987
C13	H35	1.090690
C13	H34	1.090867
C13	H36	1.087321
C14	H38	1.090621
C14	H39	1.090483
C14	H37	1.089682
C16	C21	1.399446
C17	C20	1.504616
C17	C23	1.384470
C18	C19	1.478378
C18	C22	1.460651
C19	C26	1.391308
C19	C25	1.391924
C20	H42	1.090388
C20	H41	1.094633
C21	H43	1.076948
C21	C24	1.379912
C23	H44	1.081459
C23	C24	1.388573
C24	H45	1.082195
C25	H46	1.081280
C25	C27	1.384702
C26	H47	1.081437
C26	C28	1.384799
C27	C29	1.386915
C27	H48	1.081826
C28	C29	1.386372
C28	H49	1.081713
C29	H50	1.082012
C30	H51	1.087075
C30	H53	1.086647
C30	H52	1.085633

Total SCF energy

	Value	Units
Total Energy	-1384.96995555	Eh
Nuclear Repulsion	2815.79846903	Eh
Electronic Energy	-4200.76842458	Eh
One Electron Energy	-7480.67073783	Eh
Two Electron Energy	3279.90231325	Eh
Potential Energy	-2764.26544645	Eh
Kinetic Energy	1379.29549090	Eh
Virial Ratio	2.00411403
Dispersion correction	-0.025366805	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.94954	26.51634	-0.43320
y	23.62113	-21.46767	2.15346
z	-5.99981	4.65350	-1.34631
μ [Debye]			6.54857

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.96995555	Eh
Final Single Point Energy	-1384.99532236
Nuclear Repulsion	2815.79846903	Eh
Dispersion correction	-0.025366805	Eh

Report data

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