picarbutrazox_E_CONF109_water

Title:	picarbutrazox_E_CONF109_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401248
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_CONF109_water
O	-4.440310	1.421376	-1.506463
O	2.509172	1.099713	1.119790
O	-3.172763	1.309777	-3.378665
N	-2.290627	1.760547	-1.319836
N	-0.222166	2.058583	-0.467265
N	-0.093992	-1.986344	2.284586
N	1.608735	0.143171	1.423784
N	1.554304	-3.341110	2.071136
N	-0.535439	-3.209665	2.529630
N	0.454145	-4.003537	2.399765
C	-5.725167	1.091428	-2.117550
C	-6.674634	1.117435	-0.928687
C	-6.130461	2.152747	-3.129598
C	-5.695731	-0.303918	-2.724819
C	-3.304882	1.477412	-2.185178
C	-0.928003	1.847848	-1.572153
C	1.099644	2.139234	-0.542493
C	2.131116	-0.999762	1.641383
C	3.570862	-1.324336	1.537885
C	1.844144	2.306926	0.751148
C	-0.333932	1.725791	-2.828036
C	1.213430	-2.072986	1.998580
C	1.787193	2.023131	-1.741124
C	1.044713	1.818530	-2.893158
C	4.273562	-1.738389	2.665123
C	4.226653	-1.209380	0.315113
C	5.626220	-2.030848	2.571028
C	5.576247	-1.513576	0.223311
C	6.278136	-1.921331	1.350371
C	-0.996865	-0.855118	2.352614
H	-6.394181	0.376481	-0.178564
H	-7.686435	0.888822	-1.261509
H	-6.693605	2.099415	-0.453745
H	-7.166601	1.983290	-3.423679
H	-6.072000	3.151954	-2.695765
H	-5.527121	2.130660	-4.034671
H	-6.713721	-0.596317	-2.983680
H	-5.316437	-1.035231	-2.009676
H	-5.099836	-0.363516	-3.632948
H	-2.532879	1.861232	-0.343273
H	2.645618	3.038123	0.650647
H	1.170945	2.630920	1.546806
H	-0.911347	1.565049	-3.722420
H	2.865757	2.097584	-1.771586
H	1.537507	1.729657	-3.852232
H	3.765635	-1.826862	3.617229
H	3.682132	-0.897031	-0.567281
H	6.169241	-2.347307	3.451695
H	6.080580	-1.432264	-0.730411
H	7.332250	-2.154062	1.276516
H	-1.936200	-1.211019	2.762485
H	-0.588653	-0.087086	3.001909
H	-1.168563	-0.441071	1.363320

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	1.324006
O1	C11	1.460531
O2	C20	1.426717
O2	N7	1.348396
O3	C15	1.212422
N4	C15	1.362973
N4	H40	1.011187
N4	C16	1.388535
N5	C17	1.326403
N5	C16	1.327928
N6	C22	1.341141
N6	C30	1.448958
N6	N9	1.323418
N7	C18	1.275354
N8	N10	1.325578
N8	C22	1.315142
N9	N10	1.275294
C11	C12	1.521696
C11	C14	1.522049
C11	C13	1.521480
C12	H31	1.091032
C12	H32	1.089392
C12	H33	1.090970
C13	H36	1.087963
C13	H35	1.090891
C13	H34	1.090314
C14	H39	1.087815
C14	H38	1.090923
C14	H37	1.090326
C16	C21	1.394654
C17	C23	1.386694
C17	C20	1.501968
C18	C19	1.479503
C18	C22	1.456553
C19	C26	1.392282
C19	C25	1.391364
C20	H41	1.089546
C20	H42	1.091440
C21	H43	1.076647
C21	C24	1.383294
C23	H44	1.081560
C23	C24	1.385756
C24	H45	1.081928
C25	C27	1.387108
C25	H46	1.082739
C26	H47	1.082905
C26	C28	1.386494
C27	H48	1.081939
C27	C29	1.388161
C28	H49	1.081919
C28	C29	1.388948
C29	H50	1.082023
C30	H52	1.085400
C30	H53	1.086102
C30	H51	1.084901

Solvation input


CPCM Dielectric	-0.04903329Eh
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	-1384.99609786	Eh
Nuclear Repulsion	2820.21832024	Eh
Electronic Energy	-4205.21441810	Eh
One Electron Energy	-7490.13724877	Eh
Two Electron Energy	3284.92283067	Eh
Potential Energy	-2764.23037490	Eh
Kinetic Energy	1379.23427704	Eh
Virial Ratio	2.00417755
Dispersion correction	-0.025495513	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.01831	26.57432	-0.44400
y	10.62920	-7.57753	3.05167
z	-12.47065	12.31191	-0.15873
μ [Debye]			7.84878

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99609786	Eh
Final Single Point Energy	-1385.02159337
CPCM Dielectric	-0.04903329	Eh
Nuclear Repulsion	2820.21832024	Eh
Dispersion correction	-0.025495513	Eh

Report data

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