picarbutrazox_Z_CONF276_water

Title:	picarbutrazox_Z_CONF276_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400800
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_CONF276_water
O	-5.310145	0.886431	0.220763
O	1.740311	-1.720432	-1.487031
O	-4.585367	-0.149089	2.098288
N	-3.450335	-0.258699	0.117973
N	-1.553806	-1.244816	-0.615157
N	4.495200	-1.758702	-0.302094
N	1.756894	-0.404596	-1.172308
N	5.018219	-0.707806	-2.093279
N	5.616562	-2.285014	-0.763298
N	5.917242	-1.652049	-1.828386
C	-6.525191	1.470772	0.783532
C	-7.104982	2.241055	-0.394447
C	-7.493543	0.380690	1.218858
C	-6.195451	2.434717	1.913733
C	-4.473408	0.140125	0.926072
C	-2.338672	-1.028247	0.435480
C	-0.447598	-1.960016	-0.465442
C	2.928753	0.062018	-0.984274
C	3.066713	1.474739	-0.591711
C	0.399343	-2.152967	-1.692456
C	-2.040595	-1.519294	1.705475
C	4.126431	-0.782368	-1.134423
C	-0.066248	-2.501728	0.753254
C	-0.883928	-2.265972	1.845494
C	4.298369	2.124582	-0.657715
C	1.950995	2.184974	-0.136351
C	4.409189	3.459018	-0.292435
C	2.068280	3.513284	0.230231
C	3.297627	4.158007	0.150855
C	3.835971	-2.288925	0.871721
H	-7.324618	1.581499	-1.235193
H	-6.423512	3.021504	-0.736360
H	-8.036540	2.720310	-0.095476
H	-7.681233	-0.324606	0.407915
H	-7.147587	-0.173234	2.089056
H	-8.446904	0.839819	1.482253
H	-5.441664	3.159906	1.603616
H	-5.848981	1.935881	2.815979
H	-7.097045	2.990170	2.174114
H	-3.483285	0.036016	-0.848737
H	0.489342	-3.210331	-1.943301
H	-0.044034	-1.633086	-2.543752
H	-2.673931	-1.334139	2.555976
H	0.835897	-3.091430	0.845408
H	-0.626560	-2.667221	2.816725
H	5.180976	1.605883	-1.005257
H	0.990553	1.694076	-0.057917
H	5.371259	3.949562	-0.355953
H	1.197537	4.046398	0.588278
H	3.387329	5.196094	0.442166
H	3.280063	-3.187114	0.615638
H	4.585210	-2.525430	1.620620
H	3.160600	-1.541251	1.275636

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	1.324599
O1	C11	1.460993
O2	N7	1.353052
O2	C20	1.423896
O3	C15	1.212547
N4	C15	1.363365
N4	C16	1.388816
N4	H40	1.011173
N5	C16	1.329193
N5	C17	1.325753
N6	N9	1.321804
N6	C30	1.446914
N6	C22	1.334912
N7	C18	1.275280
N8	C22	1.311583
N8	N10	1.330416
N9	N10	1.274937
C11	C13	1.521674
C11	C12	1.522212
C11	C14	1.521602
C12	H33	1.089435
C12	H31	1.090921
C12	H32	1.091058
C13	H36	1.090446
C13	H35	1.088008
C13	H34	1.091008
C14	H37	1.090993
C14	H38	1.087624
C14	H39	1.090504
C16	C21	1.393867
C17	C23	1.387119
C17	C20	1.503364
C18	C19	1.472725
C18	C22	1.473080
C19	C26	1.398790
C19	C25	1.394141
C20	H42	1.091588
C20	H41	1.090432
C21	C24	1.383840
C21	H43	1.076452
C23	C24	1.384619
C23	H44	1.081715
C24	H45	1.081910
C25	C27	1.387959
C25	H46	1.081124
C26	C28	1.382948
C26	H47	1.081472
C27	H48	1.081779
C27	C29	1.385879
C28	C29	1.390418
C28	H49	1.081943
C29	H50	1.081912
C30	H52	1.085423
C30	H53	1.085491
C30	H51	1.086902

Solvation input


CPCM Dielectric	-0.04911501Eh
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	-1384.99702303	Eh
Nuclear Repulsion	2787.04473921	Eh
Electronic Energy	-4172.04176223	Eh
One Electron Energy	-7423.26526191	Eh
Two Electron Energy	3251.22349967	Eh
Potential Energy	-2764.21476747	Eh
Kinetic Energy	1379.21774445	Eh
Virial Ratio	2.00419026
Dispersion correction	-0.025648239	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.72692	36.20494	-2.52198
y	12.70232	-12.23197	0.47035
z	12.42462	-10.44810	1.97652
μ [Debye]			8.23176

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99702303	Eh
Final Single Point Energy	-1385.02267127
CPCM Dielectric	-0.04911501	Eh
Nuclear Repulsion	2787.04473921	Eh
Dispersion correction	-0.025648239	Eh

Report data

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