picarbutrazox_E_CONF518_gas

Title:	picarbutrazox_E_CONF518_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401428
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_CONF518_gas
O	-5.242713	2.634011	-2.252612
O	1.295305	-1.029035	0.409572
O	-3.747741	4.212550	-1.618445
N	-3.323985	1.973515	-1.437727
N	-1.587642	0.701224	-0.763245
N	2.498089	-4.940331	1.227209
N	1.630883	-2.307732	0.654275
N	4.388010	-4.171564	1.883867
N	3.255054	-5.967829	1.591105
N	4.373445	-5.495384	1.975604
C	-6.261363	3.546390	-2.736126
C	-5.738630	4.381234	-3.899730
C	-7.357499	2.607645	-3.224367
C	-6.789976	4.419606	-1.604442
C	-4.083424	3.064837	-1.761072
C	-2.038043	1.935856	-0.919277
C	-0.368661	0.507394	-0.279242
C	2.799545	-2.444739	1.151322
C	3.733770	-1.344573	1.478609
C	0.005576	-0.942110	-0.154116
C	-1.280020	3.061955	-0.589493
C	3.215128	-3.818798	1.413677
C	0.472186	1.548419	0.077286
C	-0.014014	2.838889	-0.087430
C	3.333233	-0.315280	2.327275
C	5.013593	-1.322368	0.934815
C	4.199046	0.725017	2.619111
C	5.872202	-0.271764	1.217002
C	5.467850	0.752823	2.058386
C	1.156595	-5.166013	0.743037
H	-5.306103	3.745220	-4.673674
H	-4.991679	5.107632	-3.589457
H	-6.568204	4.926866	-4.351068
H	-7.732026	1.979450	-2.415483
H	-8.195079	3.185500	-3.614295
H	-6.998324	1.958155	-4.023560
H	-7.118636	3.809338	-0.761911
H	-7.654531	4.982568	-1.958454
H	-6.049531	5.132428	-1.250238
H	-3.714064	1.060397	-1.613965
H	-0.728938	-1.453811	0.476177
H	-0.020624	-1.416828	-1.141071
H	-1.664658	4.059014	-0.721691
H	1.465227	1.371313	0.462814
H	0.605663	3.685077	0.179165
H	2.347298	-0.329063	2.772045
H	5.343351	-2.126391	0.291788
H	3.881809	1.514476	3.287431
H	6.863103	-0.260188	0.783495
H	6.142196	1.568760	2.282451
H	1.055500	-4.823996	-0.283474
H	0.974092	-6.234766	0.795905
H	0.433333	-4.636865	1.357407

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	1.330854
O1	C11	1.450472
O2	C20	1.410213
O2	N7	1.344455
O3	C15	1.204272
N4	C15	1.368314
N4	H40	1.008467
N4	C16	1.387031
N5	C16	1.323451
N5	C17	1.325799
N6	N9	1.327090
N6	C22	1.344155
N6	C30	1.443939
N7	C18	1.277340
N8	N10	1.327075
N8	C22	1.311935
N9	N10	1.273516
C11	C12	1.524529
C11	C14	1.524023
C11	C13	1.523527
C12	H32	1.087133
C12	H31	1.091138
C12	H33	1.090694
C13	H34	1.090501
C13	H36	1.090666
C13	H35	1.089725
C14	H38	1.090736
C14	H39	1.087122
C14	H37	1.091010
C16	C21	1.396945
C17	C20	1.502256
C17	C23	1.384871
C18	C19	1.479952
C18	C22	1.459307
C19	C26	1.390738
C19	C25	1.392878
C20	H42	1.095502
C20	H41	1.094814
C21	C24	1.380071
C21	H43	1.076824
C23	H44	1.079874
C23	C24	1.388825
C24	H45	1.082177
C25	H46	1.081702
C25	C27	1.384564
C26	C28	1.385860
C26	H47	1.081054
C27	C29	1.387461
C27	H48	1.081913
C28	C29	1.386076
C28	H49	1.081641
C29	H50	1.081989
C30	H51	1.086702
C30	H52	1.085512
C30	H53	1.086534

Total SCF energy

	Value	Units
Total Energy	-1384.97149710	Eh
Nuclear Repulsion	2692.27717869	Eh
Electronic Energy	-4077.24867579	Eh
One Electron Energy	-7233.41645823	Eh
Two Electron Energy	3156.16778244	Eh
Potential Energy	-2764.26626580	Eh
Kinetic Energy	1379.29476870	Eh
Virial Ratio	2.00411567
Dispersion correction	-0.024106885	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.01049	33.96348	-2.04701
y	24.99690	-23.75886	1.23805
z	-15.78116	14.83531	-0.94585
μ [Debye]			6.53871

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.9714971	Eh
Final Single Point Energy	-1384.99560399
Nuclear Repulsion	2692.27717869	Eh
Dispersion correction	-0.024106885	Eh

Report data

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