picarbutrazox_Z_CONF403_gas

Title:	picarbutrazox_Z_CONF403_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401034
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_CONF403_gas
O	-6.103606	0.634251	0.125538
O	1.604394	-0.473934	-1.670000
O	-5.181985	-0.575857	1.803436
N	-3.968518	0.170213	0.016090
N	-1.853110	-0.080444	-0.729372
N	4.893890	-1.534626	-1.424267
N	2.216489	0.539892	-1.020607
N	3.491461	-2.197997	0.049760
N	5.113355	-2.826706	-1.214755
N	4.273656	-3.205622	-0.336608
C	-7.458744	0.635789	0.639440
C	-8.015128	-0.781818	0.713607
C	-7.533068	1.343633	1.987483
C	-8.219624	1.436556	-0.410522
C	-5.106320	0.016970	0.757891
C	-2.701909	-0.350703	0.249883
C	-0.607682	-0.527813	-0.653602
C	3.359157	0.219129	-0.558383
C	4.196009	1.257279	0.061964
C	0.233953	-0.196913	-1.857704
C	-2.336941	-1.080136	1.382887
C	3.883055	-1.155369	-0.636214
C	-0.137964	-1.273066	0.415297
C	-1.034582	-1.536404	1.441873
C	5.213791	0.901538	0.945335
C	3.990037	2.606942	-0.227861
C	6.010063	1.875753	1.527562
C	4.787455	3.574981	0.354806
C	5.801289	3.213524	1.232914
C	5.678930	-0.762724	-2.355652
H	-7.908838	-1.293224	-0.244275
H	-9.080042	-0.738897	0.945308
H	-7.530365	-1.378895	1.481954
H	-7.084678	2.336694	1.932353
H	-8.578986	1.471586	2.269324
H	-7.040015	0.782985	2.777649
H	-8.162508	0.961225	-1.390465
H	-7.826635	2.450019	-0.498999
H	-9.271445	1.508506	-0.134609
H	-4.039200	0.674560	-0.854239
H	-0.075627	-0.819099	-2.700252
H	0.084713	0.848848	-2.138963
H	-3.039254	-1.282849	2.173729
H	0.875503	-1.648374	0.454663
H	-0.712872	-2.111276	2.300405
H	5.374641	-0.137875	1.204041
H	3.206275	2.889480	-0.917342
H	6.791507	1.586119	2.217189
H	4.621958	4.617763	0.118694
H	6.425876	3.973151	1.683868
H	6.278171	-1.452609	-2.941368
H	5.026006	-0.200213	-3.019093
H	6.332918	-0.071679	-1.826280

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	1.332473
O1	C11	1.449309
O2	C20	1.410703
O2	N7	1.350635
O3	C15	1.204298
N4	C15	1.366874
N4	H40	1.008382
N4	C16	1.389356
N5	C17	1.325508
N5	C16	1.323798
N6	N9	1.327227
N6	C22	1.336657
N6	C30	1.442081
N7	C18	1.273668
N8	N10	1.332823
N8	C22	1.308044
N9	N10	1.272719
C11	C13	1.524397
C11	C14	1.524003
C11	C12	1.524688
C12	H32	1.090674
C12	H31	1.091042
C12	H33	1.087131
C13	H35	1.090757
C13	H34	1.090992
C13	H36	1.087102
C14	H38	1.090585
C14	H39	1.089785
C14	H37	1.090637
C16	C21	1.396056
C17	C23	1.385129
C17	C20	1.505890
C18	C19	1.470683
C18	C22	1.473014
C19	C26	1.395712
C19	C25	1.393835
C20	H41	1.092173
C20	H42	1.093158
C21	C24	1.381231
C21	H43	1.076925
C23	C24	1.388211
C23	H44	1.081444
C24	H45	1.082152
C25	C27	1.386410
C25	H46	1.083135
C26	C28	1.382923
C26	H47	1.081432
C27	H48	1.081725
C27	C29	1.385653
C28	C29	1.389095
C28	H49	1.081911
C29	H50	1.081897
C30	H53	1.088797
C30	H51	1.085401
C30	H52	1.087604

Total SCF energy

	Value	Units
Total Energy	-1384.97146915	Eh
Nuclear Repulsion	2727.76052651	Eh
Electronic Energy	-4112.73199566	Eh
One Electron Energy	-7304.81297217	Eh
Two Electron Energy	3192.08097651	Eh
Potential Energy	-2764.26036359	Eh
Kinetic Energy	1379.28889444	Eh
Virial Ratio	2.00411993
Dispersion correction	-0.025001766	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.63458	33.98657	0.35199
y	12.55371	-10.46466	2.08906
z	2.58797	-3.59533	-1.00736
μ [Debye]			5.96258

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97146915	Eh
Final Single Point Energy	-1384.99647092
Nuclear Repulsion	2727.76052651	Eh
Dispersion correction	-0.025001766	Eh

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