picarbutrazox_E_CONF61_gas

Title:	picarbutrazox_E_CONF61_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401425
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_CONF61_gas
O	-4.880692	-0.092449	0.183957
O	1.813643	-1.649164	-1.195558
O	-4.115520	-0.320769	2.302322
N	-2.894648	-0.962263	0.480753
N	-0.857224	-1.875625	0.142146
N	1.406115	0.997797	-2.408658
N	2.655353	-1.010155	-0.349772
N	3.401434	0.840661	-3.167563
N	1.396645	1.435060	-3.659618
N	2.587434	1.336278	-4.098026
C	-6.174117	0.473673	0.526467
C	-6.995629	-0.508825	1.352704
C	-6.009898	1.812421	1.235708
C	-6.827949	0.680820	-0.834149
C	-3.993928	-0.439914	1.110599
C	-1.734062	-1.468449	1.047108
C	0.302699	-2.385432	0.538974
C	3.087397	0.098265	-0.805890
C	4.001441	0.887481	0.039477
C	1.256561	-2.783458	-0.552809
C	-1.493344	-1.555647	2.422021
C	2.656556	0.623801	-2.113522
C	0.639722	-2.514666	1.874763
C	-0.284513	-2.089429	2.819320
C	4.045299	0.657497	1.416789
C	4.823440	1.869992	-0.508497
C	4.891276	1.395632	2.222890
C	5.672889	2.604509	0.305604
C	5.709100	2.373250	1.670699
C	0.203043	0.958434	-1.613659
H	-7.058305	-1.478986	0.857656
H	-8.012350	-0.128014	1.455559
H	-6.591697	-0.652900	2.351687
H	-5.582550	1.706110	2.229690
H	-5.380962	2.488405	0.654679
H	-6.987283	2.284632	1.341178
H	-7.821184	1.110608	-0.707148
H	-6.938719	-0.262408	-1.370259
H	-6.246428	1.361799	-1.456507
H	-2.913185	-1.019546	-0.526089
H	2.051928	-3.424380	-0.163738
H	0.727418	-3.319311	-1.340484
H	-2.221158	-1.221592	3.141938
H	1.596853	-2.924896	2.164499
H	-0.062852	-2.171894	3.875235
H	3.402264	-0.095098	1.852423
H	4.820996	2.049746	-1.574897
H	4.909039	1.212302	3.289126
H	6.309965	3.359524	-0.135123
H	6.368664	2.951640	2.304080
H	-0.464590	1.737461	-1.969860
H	-0.280532	-0.012638	-1.690040
H	0.447403	1.145399	-0.570413

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	1.452844
O1	C15	1.328814
O2	N7	1.353574
O2	C20	1.417776
O3	C15	1.203821
N4	C16	1.387062
N4	H40	1.008641
N4	C15	1.370391
N5	C16	1.324233
N5	C17	1.327704
N6	C30	1.442552
N6	N9	1.325213
N6	C22	1.338126
N7	C18	1.274088
N8	C22	1.308768
N8	N10	1.331914
N9	N10	1.272768
C11	C13	1.523889
C11	C14	1.523707
C11	C12	1.524091
C12	H33	1.087146
C12	H31	1.090969
C12	H32	1.090558
C13	H35	1.090921
C13	H34	1.087165
C13	H36	1.090591
C14	H38	1.090579
C14	H37	1.089662
C14	H39	1.090518
C16	C21	1.398547
C17	C23	1.383697
C17	C20	1.503419
C18	C19	1.474104
C18	C22	1.473673
C19	C26	1.393300
C19	C25	1.397070
C20	H42	1.089753
C20	H41	1.093053
C21	C24	1.379870
C21	H43	1.076841
C23	H44	1.080896
C23	C24	1.388245
C24	H45	1.082077
C25	H46	1.081513
C25	C27	1.382143
C26	H47	1.081446
C26	C28	1.387025
C27	H48	1.082028
C27	C29	1.389060
C28	H49	1.081736
C28	C29	1.385019
C29	H50	1.082003
C30	H53	1.087672
C30	H51	1.086046
C30	H52	1.087502

Total SCF energy

	Value	Units
Total Energy	-1384.97197254	Eh
Nuclear Repulsion	2833.20851698	Eh
Electronic Energy	-4218.18048952	Eh
One Electron Energy	-7514.98262216	Eh
Two Electron Energy	3296.80213264	Eh
Potential Energy	-2764.27220206	Eh
Kinetic Energy	1379.30022952	Eh
Virial Ratio	2.00411204
Dispersion correction	-0.026421425	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.87630	32.25639	-1.61991
y	4.87162	-5.23423	-0.36260
z	13.20920	-11.19926	2.00994
μ [Debye]			6.62599

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97197254	Eh
Final Single Point Energy	-1384.99839396
Nuclear Repulsion	2833.20851698	Eh
Dispersion correction	-0.026421425	Eh

Report data

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