picarbutrazox_Z_CONF80_gas

Title:	picarbutrazox_Z_CONF80_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401015
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_CONF80_gas
O	-5.103429	-0.338771	0.294373
O	1.773903	-1.530856	-1.214576
O	-4.223375	-0.337674	2.379821
N	-3.021517	-0.968159	0.540837
N	-0.948151	-1.784296	0.167552
N	1.424322	1.118800	-2.380170
N	2.682860	-0.946644	-0.400025
N	3.393173	0.957143	-3.204443
N	1.383661	1.593067	-3.616615
N	2.558863	1.490374	-4.094974
C	-6.427805	0.129536	0.664584
C	-7.111952	-0.857955	1.602585
C	-6.361365	1.528414	1.266083
C	-7.159852	0.169938	-0.670966
C	-4.142583	-0.524997	1.193144
C	-1.800933	-1.344838	1.081271
C	0.257418	-2.195015	0.543235
C	3.145951	0.148575	-0.858698
C	4.145584	0.869030	-0.048720
C	1.177659	-2.639440	-0.559046
C	-1.481184	-1.281183	2.441044
C	2.678227	0.719659	-2.133946
C	0.669831	-2.181479	1.864488
C	-0.224652	-1.711401	2.816077
C	5.001555	1.806638	-0.622342
C	4.242695	0.612098	1.321039
C	5.938495	2.467522	0.158317
C	5.175765	1.276962	2.093926
C	6.029152	2.207942	1.515618
C	0.244458	1.082795	-1.550744
H	-7.108981	-1.864099	1.180811
H	-8.153315	-0.562433	1.735979
H	-6.647012	-0.890559	2.584703
H	-5.828918	2.213465	0.604548
H	-7.373975	1.914154	1.390180
H	-5.879716	1.539779	2.240808
H	-8.184063	0.511445	-0.523165
H	-7.199997	-0.817455	-1.132088
H	-6.677124	0.854334	-1.369321
H	-3.083530	-1.106315	-0.456438
H	1.952584	-3.310266	-0.179547
H	0.612528	-3.153935	-1.335268
H	-2.187909	-0.917334	3.167508
H	1.660172	-2.518953	2.135604
H	0.056795	-1.679008	3.860380
H	4.956688	2.007250	-1.683927
H	3.573853	-0.104146	1.778313
H	6.601478	3.186825	-0.303433
H	5.234819	1.072673	3.154833
H	6.758582	2.727645	2.122606
H	-0.372365	1.942212	-1.795382
H	-0.315786	0.165145	-1.711989
H	0.532850	1.136035	-0.504177

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	1.328794
O1	C11	1.452701
O2	C20	1.419220
O2	N7	1.353144
O3	C15	1.204085
N4	C15	1.370652
N4	C16	1.387004
N4	H40	1.008707
N5	C16	1.324856
N5	C17	1.327865
N6	C30	1.442679
N6	N9	1.324907
N6	C22	1.338737
N7	C18	1.274496
N8	N10	1.331711
N8	C22	1.309011
N9	N10	1.272978
C11	C13	1.524164
C11	C14	1.523555
C11	C12	1.524153
C12	H33	1.087101
C12	H32	1.090671
C12	H31	1.090976
C13	H34	1.091065
C13	H36	1.087292
C13	H35	1.090676
C14	H37	1.089716
C14	H39	1.090470
C14	H38	1.090500
C16	C21	1.398311
C17	C23	1.384188
C17	C20	1.503124
C18	C22	1.473486
C18	C19	1.474580
C19	C26	1.397027
C19	C25	1.393139
C20	H41	1.092948
C20	H42	1.089311
C21	C24	1.380076
C21	H43	1.076846
C23	H44	1.080818
C23	C24	1.388018
C24	H45	1.082049
C25	H46	1.081305
C25	C27	1.387102
C26	H47	1.081413
C26	C28	1.382034
C27	H48	1.081738
C27	C29	1.384871
C28	H49	1.082010
C28	C29	1.389040
C29	H50	1.081940
C30	H53	1.086879
C30	H51	1.085779
C30	H52	1.087177

Total SCF energy

	Value	Units
Total Energy	-1384.97177690	Eh
Nuclear Repulsion	2819.88839366	Eh
Electronic Energy	-4204.86017056	Eh
One Electron Energy	-7488.32149825	Eh
Two Electron Energy	3283.46132769	Eh
Potential Energy	-2764.26866124	Eh
Kinetic Energy	1379.29688434	Eh
Virial Ratio	2.00411434
Dispersion correction	-0.026386051	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.55845	32.98839	-1.57006
y	2.65812	-3.08265	-0.42453
z	13.87820	-11.86053	2.01766
μ [Debye]			6.58727

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.9717769	Eh
Final Single Point Energy	-1384.99816295
Nuclear Repulsion	2819.88839366	Eh
Dispersion correction	-0.026386051	Eh

Report data

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