picarbutrazox_Z_CONF316_water

Title:	picarbutrazox_Z_CONF316_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400791
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_CONF316_water
O	-4.841293	0.748192	1.855431
O	2.140419	-1.944434	0.337561
O	-5.005166	-0.129428	-0.224042
N	-3.143936	-0.389905	1.073607
N	-1.175161	-1.483712	0.872374
N	4.019329	-1.409986	-1.934582
N	2.076282	-0.596174	0.435443
N	5.369512	-0.885617	-0.356768
N	5.189223	-1.960770	-2.208311
N	5.983991	-1.640553	-1.264538
C	-6.156310	1.385143	1.890015
C	-6.190958	2.010611	3.276886
C	-6.257663	2.471253	0.829362
C	-7.267132	0.352813	1.759382
C	-4.400708	0.066714	0.807997
C	-2.303053	-1.138198	0.260094
C	-0.267553	-2.190089	0.211419
C	3.055610	0.002955	-0.119769
C	3.080811	1.474870	-0.101598
C	0.996378	-2.534752	0.948148
C	-2.574596	-1.486689	-1.062568
C	4.137020	-0.747530	-0.781502
C	-0.444406	-2.592318	-1.104128
C	-1.620397	-2.226626	-1.737556
C	4.236017	2.178627	-0.439151
C	1.932995	2.190526	0.255367
C	4.248687	3.566057	-0.406094
C	1.950204	3.572882	0.282363
C	3.109214	4.267635	-0.045601
C	2.863774	-1.614698	-2.780644
H	-6.105954	1.254406	4.058671
H	-7.136971	2.531674	3.420136
H	-5.387268	2.736572	3.408327
H	-5.427888	3.175476	0.904391
H	-6.288428	2.076047	-0.183716
H	-7.179648	3.031441	0.987744
H	-8.221227	0.835330	1.973516
H	-7.139780	-0.456631	2.479623
H	-7.337293	-0.075681	0.762194
H	-2.761294	-0.184990	1.986710
H	0.924690	-2.234527	1.994868
H	1.189528	-3.606794	0.907265
H	-3.486875	-1.196580	-1.554783
H	0.309950	-3.177679	-1.612474
H	-1.802214	-2.518419	-2.763429
H	5.139807	1.656028	-0.720376
H	1.021537	1.663267	0.502453
H	5.155382	4.096361	-0.664872
H	1.053082	4.112767	0.555020
H	3.119550	5.349232	-0.024591
H	2.451400	-2.607003	-2.618717
H	2.113842	-0.864379	-2.550943
H	3.160720	-1.508364	-3.819452

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	1.325008
O1	C11	1.461565
O2	N7	1.353329
O2	C20	1.424823
O3	C15	1.212001
N4	C15	1.363277
N4	H40	1.011020
N4	C16	1.388823
N5	C17	1.326492
N5	C16	1.329062
N6	N9	1.321720
N6	C30	1.446733
N6	C22	1.335025
N7	C18	1.275264
N8	N10	1.330999
N8	C22	1.310917
N9	N10	1.274717
C11	C12	1.521782
C11	C13	1.521477
C11	C14	1.522070
C12	H33	1.090969
C12	H31	1.090990
C12	H32	1.089481
C13	H34	1.090911
C13	H35	1.087870
C13	H36	1.090391
C14	H37	1.090401
C14	H39	1.087618
C14	H38	1.090947
C16	C21	1.394495
C17	C23	1.386986
C17	C20	1.503025
C18	C19	1.472243
C18	C22	1.473284
C19	C25	1.394172
C19	C26	1.398953
C20	H41	1.091282
C20	H42	1.090070
C21	H43	1.076425
C21	C24	1.383333
C23	H44	1.081719
C23	C24	1.384889
C24	H45	1.081950
C25	C27	1.387882
C25	H46	1.081219
C26	C28	1.382727
C26	H47	1.081577
C27	C29	1.385845
C27	H48	1.081797
C28	C29	1.390520
C28	H49	1.081964
C29	H50	1.081850
C30	H53	1.085636
C30	H52	1.085421
C30	H51	1.086711

Solvation input


CPCM Dielectric	-0.04911602Eh
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	-1384.99727109	Eh
Nuclear Repulsion	2794.99748387	Eh
Electronic Energy	-4179.99475496	Eh
One Electron Energy	-7439.15804907	Eh
Two Electron Energy	3259.16329411	Eh
Potential Energy	-2764.21939805	Eh
Kinetic Energy	1379.22212696	Eh
Virial Ratio	2.00418725
Dispersion correction	-0.025659887	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.78937	36.62848	-3.16089
y	13.99697	-13.03847	0.95851
z	6.18870	-6.67945	-0.49075
μ [Debye]			8.48778

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99727109	Eh
Final Single Point Energy	-1385.02293098
CPCM Dielectric	-0.04911602	Eh
Nuclear Repulsion	2794.99748387	Eh
Dispersion correction	-0.025659887	Eh

Report data

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