picarbutrazox_E_CONF366_water

Title:	picarbutrazox_E_CONF366_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401169
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_CONF366_water
O	-3.879488	-0.139511	-1.719109
O	2.688100	-0.824688	-0.649207
O	-3.356662	1.954573	-2.394089
N	-1.767127	0.363776	-1.988739
N	0.491683	0.291290	-1.996946
N	1.777569	1.685031	2.544888
N	2.452267	0.017918	0.373431
N	1.709969	-0.025064	3.837435
N	1.492310	2.106355	3.766309
N	1.457909	1.081247	4.523879
C	-5.331275	0.025894	-1.707001
C	-5.822831	-1.345699	-1.269030
C	-5.747767	1.073797	-0.684639
C	-5.853162	0.338068	-3.101633
C	-3.046462	0.830316	-2.063716
C	-0.577466	1.049318	-2.197655
C	1.700883	0.824730	-2.125084
C	2.208580	-0.551252	1.487426
C	2.173259	-2.009766	1.732424
C	2.869468	-0.078219	-1.845785
C	-0.485236	2.391369	-2.575142
C	1.916079	0.350857	2.594695
C	1.901902	2.144936	-2.486191
C	0.779723	2.926407	-2.721760
C	1.249144	-2.810876	1.065922
C	3.071739	-2.586565	2.625701
C	1.224384	-4.178126	1.296318
C	3.048122	-3.955587	2.847132
C	2.124512	-4.752234	2.184377
C	1.855794	2.627363	1.445604
H	-5.441692	-1.610332	-0.281714
H	-5.524193	-2.121935	-1.974934
H	-6.911003	-1.343676	-1.216803
H	-6.833507	1.058047	-0.586351
H	-5.325863	0.853965	0.297104
H	-5.461860	2.084599	-0.966669
H	-5.477619	-0.380442	-3.831661
H	-5.599974	1.341006	-3.438525
H	-6.940806	0.260618	-3.095615
H	-1.642217	-0.598216	-1.703155
H	2.976680	-0.830101	-2.629083
H	3.796238	0.498980	-1.801338
H	-1.355960	3.001061	-2.743762
H	2.900711	2.550509	-2.570065
H	0.887465	3.964307	-3.007604
H	0.541800	-2.368297	0.376547
H	3.794714	-1.968949	3.142597
H	0.501009	-4.795487	0.780044
H	3.751009	-4.398596	3.540214
H	2.104508	-5.819599	2.360952
H	1.628252	3.610610	1.844229
H	2.852451	2.632985	1.016082
H	1.130265	2.372997	0.677834

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	1.461229
O1	C15	1.324104
O2	C20	1.421939
O2	N7	1.345879
O3	C15	1.212157
N4	C16	1.388851
N4	C15	1.363811
N4	H40	1.011232
N5	C16	1.325885
N5	C17	1.327834
N6	C30	1.450012
N6	C22	1.342269
N6	N9	1.323161
N7	C18	1.274489
N8	C22	1.314610
N8	N10	1.326146
N9	N10	1.275124
C11	C12	1.521418
C11	C14	1.521452
C11	C13	1.522101
C12	H33	1.089426
C12	H31	1.090913
C12	H32	1.090884
C13	H36	1.087660
C13	H34	1.090294
C13	H35	1.090939
C14	H37	1.090977
C14	H39	1.090415
C14	H38	1.087881
C16	C21	1.397177
C17	C23	1.383384
C17	C20	1.502969
C18	C19	1.479370
C18	C22	1.457876
C19	C26	1.392087
C19	C25	1.392835
C20	H41	1.091044
C20	H42	1.092720
C21	C24	1.381262
C21	H43	1.076252
C23	H44	1.081269
C23	C24	1.387615
C24	H45	1.081920
C25	C27	1.386747
C25	H46	1.082335
C26	H47	1.082277
C26	C28	1.387015
C27	C29	1.388697
C27	H48	1.082102
C28	C29	1.388145
C28	H49	1.081975
C29	H50	1.082057
C30	H53	1.086538
C30	H51	1.085105
C30	H52	1.085286

Solvation input


CPCM Dielectric	-0.04893483Eh
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	-1384.99625346	Eh
Nuclear Repulsion	2861.95147871	Eh
Electronic Energy	-4246.94773217	Eh
One Electron Energy	-7573.70083120	Eh
Two Electron Energy	3326.75309902	Eh
Potential Energy	-2764.22787660	Eh
Kinetic Energy	1379.23162313	Eh
Virial Ratio	2.00417960
Dispersion correction	-0.026123790	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.58323	27.77943	0.19620
y	-1.77560	1.58361	-0.19199
z	-14.67185	11.65741	-3.01444
μ [Debye]			7.69379

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99625346	Eh
Final Single Point Energy	-1385.02237725
CPCM Dielectric	-0.04893483	Eh
Nuclear Repulsion	2861.95147871	Eh
Dispersion correction	-0.026123790	Eh

Report data

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