picarbutrazox_E_CONF327_gas

Title:	picarbutrazox_E_CONF327_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401489
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_CONF327_gas
O	-3.619117	3.090280	-0.723448
O	2.655877	0.160056	-0.266123
O	-3.919377	1.445712	-2.248985
N	-1.881100	1.902280	-1.321707
N	0.223846	1.128272	-1.583263
N	1.737986	-3.865013	0.267518
N	2.378086	-1.151496	-0.130216
N	2.109050	-3.648883	2.366795
N	1.573793	-5.052168	0.837866
N	1.800087	-4.907725	2.082353
C	-4.992972	3.559429	-0.700745
C	-5.421653	4.068476	-2.072200
C	-5.926880	2.472889	-0.182720
C	-4.939201	4.718365	0.286565
C	-3.226190	2.089547	-1.504302
C	-1.033852	1.028893	-1.985336
C	1.150127	0.367659	-2.151302
C	2.352284	-1.564130	1.076826
C	2.554601	-0.741708	2.289553
C	2.551426	0.527642	-1.628008
C	-1.438846	0.142345	-2.989453
C	2.074947	-2.991146	1.232120
C	0.858288	-0.534156	-3.159880
C	-0.462678	-0.636568	-3.575232
C	1.804278	0.416000	2.484257
C	3.490439	-1.118998	3.247743
C	1.986802	1.178825	3.625336
C	3.681540	-0.343204	4.379294
C	2.928494	0.804286	4.572568
C	1.531966	-3.713707	-1.153682
H	-6.387431	4.567200	-1.981959
H	-5.526782	3.268475	-2.800561
H	-4.710962	4.800944	-2.458078
H	-5.575519	2.078207	0.771623
H	-6.916991	2.899007	-0.016529
H	-6.032193	1.647842	-0.883124
H	-5.928288	5.163173	0.392234
H	-4.257137	5.498162	-0.054283
H	-4.614066	4.386448	1.273119
H	-1.408456	2.495291	-0.656506
H	3.256610	-0.048019	-2.235839
H	2.848351	1.576323	-1.655287
H	-2.468668	0.074569	-3.296907
H	1.637265	-1.140590	-3.601392
H	-0.736481	-1.330158	-4.359467
H	1.072269	0.718933	1.747581
H	4.066983	-2.023307	3.115851
H	1.392787	2.070785	3.773777
H	4.414975	-0.643764	5.115330
H	3.072042	1.404566	5.461355
H	0.786071	-2.949292	-1.355476
H	2.457795	-3.431114	-1.647834
H	1.190967	-4.673487	-1.529308

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	1.451928
O1	C15	1.328755
O2	C20	1.414482
O2	N7	1.347519
O3	C15	1.203987
N4	C16	1.386015
N4	C15	1.370284
N4	H40	1.008735
N5	C16	1.324139
N5	C17	1.326347
N6	N9	1.327250
N6	C30	1.444004
N6	C22	1.344486
N7	C18	1.275885
N8	C22	1.311971
N8	N10	1.327045
N9	N10	1.273115
C11	C13	1.523517
C11	C12	1.524397
C11	C14	1.523419
C12	H31	1.090686
C12	H32	1.086997
C12	H33	1.091097
C13	H35	1.090649
C13	H34	1.090871
C13	H36	1.087363
C14	H38	1.090629
C14	H39	1.090491
C14	H37	1.089639
C16	C21	1.399371
C17	C20	1.504350
C17	C23	1.384077
C18	C19	1.479195
C18	C22	1.461987
C19	C25	1.393263
C19	C26	1.391499
C20	H42	1.090248
C20	H41	1.094591
C21	H43	1.076873
C21	C24	1.379401
C23	C24	1.388509
C23	H44	1.081434
C24	H45	1.082155
C25	H46	1.081803
C25	C27	1.384658
C26	H47	1.080543
C26	C28	1.385202
C27	H48	1.081888
C27	C29	1.387196
C28	H49	1.081671
C28	C29	1.386061
C29	H50	1.082074
C30	H53	1.085612
C30	H52	1.086832
C30	H51	1.086927

Total SCF energy

	Value	Units
Total Energy	-1384.97024353	Eh
Nuclear Repulsion	2817.71391749	Eh
Electronic Energy	-4202.68416102	Eh
One Electron Energy	-7484.42531220	Eh
Two Electron Energy	3281.74115118	Eh
Potential Energy	-2764.27303474	Eh
Kinetic Energy	1379.30279121	Eh
Virial Ratio	2.00410893
Dispersion correction	-0.025546521	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.57806	26.18690	-0.39117
y	24.75073	-22.61519	2.13555
z	-6.57796	5.08021	-1.49775
μ [Debye]			6.70419

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97024353	Eh
Final Single Point Energy	-1384.99579005
Nuclear Repulsion	2817.71391749	Eh
Dispersion correction	-0.025546521	Eh

Report data

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