picarbutrazox_E_CONF253_gas

Title:	picarbutrazox_E_CONF253_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401521
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_CONF253_gas
O	-3.267438	1.372013	-0.308346
O	3.053361	-0.452761	-0.524607
O	-2.835861	2.660570	-2.119807
N	-1.266703	1.287713	-1.182980
N	0.859527	0.696789	-1.648885
N	0.328849	-3.490737	0.256746
N	2.238785	-1.503125	-0.304284
N	0.891431	-3.427917	2.322817
N	-0.301709	-4.477055	0.882545
N	0.044965	-4.428274	2.106381
C	-4.658976	1.754014	-0.141600
C	-5.481121	1.359007	-1.363071
C	-5.093528	0.934440	1.067017
C	-4.779848	3.241599	0.165009
C	-2.508811	1.858985	-1.283452
C	-0.167585	1.455658	-2.009457
C	1.985791	0.751449	-2.339141
C	1.935663	-1.684119	0.921125
C	2.330712	-0.826418	2.060496
C	3.110405	-0.151442	-1.894715
C	-0.118110	2.317333	-3.106486
C	1.076771	-2.841957	1.164914
C	2.142693	1.573900	-3.444003
C	1.064519	2.359339	-3.820553
C	2.964289	-1.366725	3.174903
C	2.052208	0.538431	2.023653
C	3.328551	-0.547817	4.232085
C	2.402414	1.348620	3.090206
C	3.047530	0.808708	4.193660
C	0.120978	-3.272825	-1.155783
H	-6.539717	1.504229	-1.144629
H	-5.339201	0.304900	-1.605701
H	-5.237523	1.954286	-2.239603
H	-4.500212	1.180232	1.948251
H	-6.138251	1.139330	1.299218
H	-4.996501	-0.135079	0.878059
H	-4.146495	3.519720	1.008359
H	-5.810316	3.467766	0.441343
H	-4.519188	3.864219	-0.687506
H	-1.113383	0.630969	-0.432688
H	3.104568	-1.073630	-2.486020
H	4.070370	0.341285	-2.058116
H	-0.961476	2.927666	-3.382132
H	3.079003	1.608557	-3.985010
H	1.145371	3.019955	-4.673791
H	3.165857	-2.427047	3.222422
H	1.553528	0.965589	1.163496
H	3.825860	-0.975690	5.092113
H	2.174558	2.405726	3.057595
H	3.326807	1.444389	5.023493
H	-0.059433	-2.219763	-1.353331
H	0.991463	-3.585433	-1.726663
H	-0.742399	-3.861967	-1.449322

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	1.452621
O1	C15	1.327964
O2	C20	1.404010
O2	N7	1.347346
O3	C15	1.203740
N4	H40	1.008840
N4	C15	1.370868
N4	C16	1.385399
N5	C17	1.322086
N5	C16	1.326972
N6	C22	1.343530
N6	N9	1.327423
N6	C30	1.444276
N7	C18	1.275253
N8	C22	1.310893
N8	N10	1.328180
N9	N10	1.272925
C11	C14	1.523656
C11	C13	1.523579
C11	C12	1.524449
C12	H32	1.090941
C12	H31	1.090611
C12	H33	1.087201
C13	H34	1.090418
C13	H35	1.089653
C13	H36	1.090408
C14	H38	1.090585
C14	H39	1.087373
C14	H37	1.090746
C16	C21	1.395853
C17	C23	1.386277
C17	C20	1.509133
C18	C22	1.462093
C18	C19	1.479825
C19	C25	1.391134
C19	C26	1.393461
C20	H42	1.091335
C20	H41	1.095494
C21	H43	1.076918
C21	C24	1.382124
C23	H44	1.081927
C23	C24	1.386060
C24	H45	1.082112
C25	H46	1.080357
C25	C27	1.385977
C26	H47	1.082135
C26	C28	1.384408
C27	H48	1.081684
C27	C29	1.385861
C28	C29	1.387548
C28	H49	1.081876
C29	H50	1.081993
C30	H53	1.085667
C30	H51	1.086514
C30	H52	1.086909

Total SCF energy

	Value	Units
Total Energy	-1384.96929279	Eh
Nuclear Repulsion	2893.73185777	Eh
Electronic Energy	-4278.70115056	Eh
One Electron Energy	-7636.51916805	Eh
Two Electron Energy	3357.81801749	Eh
Potential Energy	-2764.27693605	Eh
Kinetic Energy	1379.30764326	Eh
Virial Ratio	2.00410470
Dispersion correction	-0.026201752	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.48211	23.64958	0.16747
y	16.35887	-14.75048	1.60839
z	-3.92789	2.36772	-1.56017
μ [Debye]			5.71147

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.96929279	Eh
Final Single Point Energy	-1384.99549454
Nuclear Repulsion	2893.73185777	Eh
Dispersion correction	-0.026201752	Eh

Report data

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