picarbutrazox_E_CONF91_water

Title:	picarbutrazox_E_CONF91_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401098
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_CONF91_water
O	-4.572862	1.221396	-3.082198
O	2.732822	-0.356746	-0.561143
O	-4.168598	2.575497	-1.316414
N	-2.567187	1.211869	-2.210810
N	-0.392762	0.762553	-1.786465
N	0.507325	-2.461342	2.270372
N	2.015978	-1.154168	0.257282
N	2.344526	-3.083662	3.184802
N	0.212724	-3.308168	3.242609
N	1.313263	-3.668669	3.778368
C	-5.975797	1.580865	-3.277605
C	-6.808043	1.210579	-2.058087
C	-6.111281	3.052481	-3.640360
C	-6.380146	0.715741	-4.462576
C	-3.817635	1.749301	-2.131310
C	-1.450991	1.483785	-1.430616
C	0.752563	0.921723	-1.138808
C	2.623120	-1.502131	1.323079
C	4.008276	-1.158953	1.703917
C	1.903969	0.085475	-1.625718
C	-1.412616	2.400446	-0.381589
C	1.840767	-2.327461	2.235488
C	0.900792	1.815660	-0.088204
C	-0.210011	2.553968	0.285113
C	5.076103	-1.482819	0.870364
C	4.248380	-0.508488	2.911582
C	6.371301	-1.162511	1.247725
C	5.543835	-0.177536	3.278017
C	6.607226	-0.506928	2.448509
C	-0.543614	-1.844620	1.484826
H	-7.864336	1.298229	-2.314405
H	-6.626337	1.858410	-1.203242
H	-6.628259	0.177254	-1.757612
H	-7.131138	3.239017	-3.978611
H	-5.919849	3.717651	-2.800885
H	-5.440653	3.319886	-4.458168
H	-6.273244	-0.346179	-4.236710
H	-5.782401	0.943640	-5.346223
H	-7.424792	0.899964	-4.710804
H	-2.406197	0.523993	-2.934213
H	1.534264	-0.761351	-2.207722
H	2.562353	0.674844	-2.266241
H	-2.273505	2.975897	-0.087810
H	1.846658	1.936689	0.421447
H	-0.143578	3.261243	1.101283
H	4.903327	-2.002835	-0.062623
H	3.423199	-0.253613	3.564428
H	7.197852	-1.426170	0.601587
H	5.722149	0.332939	4.214943
H	7.619000	-0.256730	2.739266
H	-1.489760	-2.085969	1.957906
H	-0.413767	-0.765831	1.469855
H	-0.538178	-2.224654	0.468272

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	1.324100
O1	C11	1.461379
O2	C20	1.419816
O2	N7	1.348913
O3	C15	1.212366
N4	H40	1.011139
N4	C15	1.363368
N4	C16	1.388717
N5	C16	1.329155
N5	C17	1.325354
N6	C22	1.340600
N6	N9	1.322554
N6	C30	1.449794
N7	C18	1.274999
N8	C22	1.314081
N8	N10	1.325917
N9	N10	1.276003
C11	C13	1.521710
C11	C12	1.522159
C11	C14	1.521872
C12	H33	1.091040
C12	H32	1.087870
C12	H31	1.090475
C13	H34	1.090558
C13	H35	1.088033
C13	H36	1.090897
C14	H38	1.090903
C14	H39	1.089422
C14	H37	1.090925
C16	C21	1.393628
C17	C20	1.504037
C17	C23	1.387395
C18	C22	1.457990
C18	C19	1.476979
C19	C26	1.392555
C19	C25	1.392822
C20	H42	1.091373
C20	H41	1.092028
C21	C24	1.383589
C21	H43	1.076373
C23	C24	1.385044
C23	H44	1.081228
C24	H45	1.082028
C25	C27	1.386556
C25	H46	1.082004
C26	C28	1.386365
C26	H47	1.082632
C27	H48	1.081756
C27	C29	1.388284
C28	H49	1.081763
C28	C29	1.388302
C29	H50	1.082047
C30	H53	1.085282
C30	H51	1.085010
C30	H52	1.086678

Solvation input


CPCM Dielectric	-0.04697359Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1384.99815411	Eh
Nuclear Repulsion	2779.55831618	Eh
Electronic Energy	-4164.55647029	Eh
One Electron Energy	-7408.31873753	Eh
Two Electron Energy	3243.76226724	Eh
Potential Energy	-2764.23127165	Eh
Kinetic Energy	1379.23311754	Eh
Virial Ratio	2.00417989
Dispersion correction	-0.025747343	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.99688	29.32831	-0.66857
y	14.66715	-12.67790	1.98925
z	-20.05953	17.37452	-2.68501
μ [Debye]			8.66204

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99815411	Eh
Final Single Point Energy	-1385.02390145
CPCM Dielectric	-0.04697359	Eh
Nuclear Repulsion	2779.55831618	Eh
Dispersion correction	-0.025747343	Eh

Report data

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