picarbutrazox_Z_CONF287_water

Title:	picarbutrazox_Z_CONF287_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400795
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_CONF287_water
O	-4.589534	0.936942	1.717003
O	2.171673	-2.013596	0.500044
O	-4.773087	-0.047737	-0.312784
N	-3.059626	-0.509885	1.125125
N	-1.108217	-1.640595	1.002252
N	4.088209	-1.490428	-1.727110
N	1.970852	-0.676895	0.483767
N	5.308402	-0.633386	-0.190113
N	5.326315	-1.914880	-1.914031
N	6.042385	-1.396453	-0.995329
C	-5.778046	1.782613	1.628873
C	-5.646209	2.781152	0.488653
C	-7.037632	0.936811	1.513531
C	-5.767311	2.517708	2.961578
C	-4.206754	0.122092	0.745357
C	-2.244010	-1.350543	0.377996
C	-0.214182	-2.416261	0.402627
C	2.898888	-0.022560	-0.095629
C	2.751224	1.437837	-0.212398
C	1.072676	-2.664370	1.137444
C	-2.550221	-1.848241	-0.888437
C	4.082917	-0.698243	-0.652740
C	-0.417372	-2.952405	-0.859900
C	-1.610386	-2.658418	-1.500446
C	1.499127	2.028116	-0.010701
C	3.837805	2.251550	-0.528721
C	1.345855	3.398336	-0.115692
C	3.678580	3.626708	-0.629692
C	2.435560	4.204698	-0.424790
C	2.997528	-1.937058	-2.567138
H	-6.464984	3.498376	0.552604
H	-5.696357	2.317356	-0.493874
H	-4.712845	3.340915	0.563778
H	-7.907923	1.584814	1.619225
H	-7.124572	0.429304	0.555461
H	-7.083647	0.191780	2.309025
H	-6.620240	3.193516	3.013383
H	-4.861673	3.114214	3.081422
H	-5.838480	1.825193	3.801467
H	-2.671667	-0.258568	2.024492
H	0.990630	-2.340457	2.176294
H	1.337374	-3.721214	1.121188
H	-3.478682	-1.622536	-1.384547
H	0.329297	-3.584307	-1.322067
H	-1.817511	-3.062633	-2.482449
H	0.640311	1.411451	0.216897
H	4.819229	1.826737	-0.687667
H	0.369439	3.838920	0.036526
H	4.533023	4.244846	-0.870363
H	2.311922	5.276145	-0.509919
H	2.698816	-2.944325	-2.289314
H	2.156087	-1.260614	-2.455815
H	3.321504	-1.925820	-3.603119

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	1.461331
O1	C15	1.324612
O2	N7	1.351800
O2	C20	1.427438
O3	C15	1.212121
N4	C16	1.389294
N4	H40	1.011204
N4	C15	1.363643
N5	C16	1.328101
N5	C17	1.326841
N6	N9	1.322122
N6	C30	1.447311
N6	C22	1.334862
N7	C18	1.274796
N8	N10	1.330179
N8	C22	1.311504
N9	N10	1.274965
C11	C14	1.522032
C11	C13	1.521592
C11	C12	1.521369
C12	H32	1.087649
C12	H33	1.090938
C12	H31	1.090363
C13	H35	1.087667
C13	H34	1.090177
C13	H36	1.090871
C14	H38	1.091037
C14	H37	1.089444
C14	H39	1.090897
C16	C21	1.394748
C17	C23	1.386619
C17	C20	1.502504
C18	C19	1.472481
C18	C22	1.472700
C19	C25	1.398877
C19	C26	1.393861
C20	H41	1.091266
C20	H42	1.089609
C21	H43	1.076619
C21	C24	1.383558
C23	H44	1.081856
C23	C24	1.385644
C24	H45	1.081952
C25	C27	1.382757
C25	H46	1.081500
C26	H47	1.081167
C26	C28	1.388023
C27	H48	1.081976
C27	C29	1.390402
C28	C29	1.386058
C28	H49	1.081707
C29	H50	1.081911
C30	H53	1.085515
C30	H52	1.085354
C30	H51	1.086739

Solvation input


CPCM Dielectric	-0.04890997Eh
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	-1384.99629040	Eh
Nuclear Repulsion	2819.52178334	Eh
Electronic Energy	-4204.51807374	Eh
One Electron Energy	-7488.26822766	Eh
Two Electron Energy	3283.75015393	Eh
Potential Energy	-2764.22030198	Eh
Kinetic Energy	1379.22401158	Eh
Virial Ratio	2.00418516
Dispersion correction	-0.025923059	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.11585	34.93513	-3.18071
y	15.18889	-14.70318	0.48572
z	3.95678	-4.58104	-0.62426
μ [Debye]			8.33095

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.9962904	Eh
Final Single Point Energy	-1385.02221346
CPCM Dielectric	-0.04890997	Eh
Nuclear Repulsion	2819.52178334	Eh
Dispersion correction	-0.025923059	Eh

Report data

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