picarbutrazox_Z_CONF204_gas

Title:	picarbutrazox_Z_CONF204_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401064
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_Z_CONF204_gas
O	-6.069546	0.569200	0.264130
O	1.580206	-0.644575	-1.679795
O	-5.047286	-0.311138	2.083828
N	-3.939348	0.100700	0.127817
N	-1.848997	-0.207118	-0.657391
N	4.280183	-1.844370	-1.748964
N	2.176852	0.451534	-1.146293
N	4.059665	-1.927477	0.378408
N	4.694788	-3.039058	-1.348337
N	4.559062	-3.074284	-0.083952
C	-7.387542	0.706785	0.851403
C	-8.210949	1.283831	-0.293737
C	-7.948832	-0.649627	1.262370
C	-7.359895	1.685397	2.019537
C	-5.034751	0.081396	0.945854
C	-2.650005	-0.341338	0.388164
C	-0.586162	-0.597272	-0.565373
C	3.334423	0.204709	-0.672942
C	4.127783	1.316941	-0.125308
C	0.196131	-0.425002	-1.840507
C	-2.217164	-0.870785	1.605662
C	3.881921	-1.164105	-0.669436
C	-0.051461	-1.148123	0.587076
C	-0.897921	-1.272499	1.680505
C	3.746796	2.638085	-0.373718
C	5.264961	1.073951	0.642414
C	4.490381	3.686300	0.133983
C	6.005979	2.130468	1.150345
C	5.625120	3.437227	0.896272
C	4.251317	-1.483293	-3.144074
H	-7.812571	2.243392	-0.625441
H	-9.239689	1.442254	0.028917
H	-8.229009	0.607579	-1.149219
H	-7.428796	-1.072384	2.118280
H	-9.000264	-0.537288	1.530524
H	-7.896294	-1.360505	0.436413
H	-8.381699	1.895607	2.338236
H	-6.906632	2.633010	1.724574
H	-6.817674	1.292579	2.876415
H	-4.060060	0.452604	-0.809409
H	-0.133689	-1.165151	-2.572751
H	0.008002	0.567674	-2.257787
H	-2.881613	-0.963784	2.448267
H	0.977719	-1.472197	0.646948
H	-0.522205	-1.691152	2.604939
H	2.867152	2.836906	-0.970222
H	5.565452	0.060661	0.870810
H	4.186840	4.704768	-0.068563
H	6.882805	1.925779	1.749837
H	6.206973	4.260055	1.289963
H	3.324060	-1.815794	-3.604801
H	4.331241	-0.403677	-3.241326
H	5.094864	-1.950816	-3.642615

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	1.331729
O1	C11	1.449459
O2	C20	1.410569
O2	N7	1.357227
O3	C15	1.203838
N4	C15	1.367284
N4	H40	1.008365
N4	C16	1.387654
N5	C17	1.324930
N5	C16	1.323939
N6	C30	1.441368
N6	C22	1.336695
N6	N9	1.326529
N7	C18	1.274737
N8	N10	1.333544
N8	C22	1.308551
N9	N10	1.272137
C11	C14	1.524133
C11	C12	1.523918
C11	C13	1.524400
C12	H31	1.090637
C12	H32	1.089729
C12	H33	1.090639
C13	H35	1.090888
C13	H36	1.091015
C13	H34	1.087080
C14	H38	1.091064
C14	H39	1.087451
C14	H37	1.090798
C16	C21	1.396412
C17	C23	1.384731
C17	C20	1.505864
C18	C19	1.471864
C18	C22	1.474252
C19	C25	1.397240
C19	C26	1.393418
C20	H42	1.093124
C20	H41	1.092146
C21	C24	1.381078
C21	H43	1.077091
C23	H44	1.080657
C23	C24	1.388363
C24	H45	1.082133
C25	C27	1.381823
C25	H46	1.081259
C26	C28	1.386842
C26	H47	1.081303
C27	C29	1.389516
C27	H48	1.081868
C28	H49	1.081717
C28	C29	1.384639
C29	H50	1.081939
C30	H51	1.087489
C30	H52	1.086930
C30	H53	1.085676

Total SCF energy

	Value	Units
Total Energy	-1384.97241412	Eh
Nuclear Repulsion	2736.26497369	Eh
Electronic Energy	-4121.23738780	Eh
One Electron Energy	-7321.61185246	Eh
Two Electron Energy	3200.37446465	Eh
Potential Energy	-2764.26275055	Eh
Kinetic Energy	1379.29033643	Eh
Virial Ratio	2.00411957
Dispersion correction	-0.024824578	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.72570	36.04655	-0.67915
y	11.84970	-10.19560	1.65411
z	1.41646	-2.94649	-1.53003
μ [Debye]			5.98176

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97241412	Eh
Final Single Point Energy	-1384.99723869
Nuclear Repulsion	2736.26497369	Eh
Dispersion correction	-0.024824578	Eh

Report data

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