picarbutrazox_Z_CONF221_water

Title:	picarbutrazox_Z_CONF221_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400822
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_CONF221_water
O	-5.471412	0.300158	1.657409
O	1.918873	-1.845841	0.083307
O	-5.150039	0.550966	-0.567745
N	-3.640436	-0.513005	0.776886
N	-1.552107	-1.340623	0.515045
N	4.855065	-1.757713	-0.677678
N	2.089008	-0.527446	0.348065
N	4.006465	-0.817013	-2.404586
N	5.421708	-2.294396	-1.744544
N	4.908993	-1.726579	-2.764866
C	-6.757312	0.989681	1.739976
C	-7.086837	0.908773	3.223461
C	-6.623553	2.446485	1.319778
C	-7.816943	0.254056	0.933338
C	-4.801357	0.156143	0.524101
C	-2.603830	-0.809222	-0.099407
C	-0.480979	-1.668237	-0.194147
C	3.115090	-0.029083	-0.221897
C	3.439751	1.388646	-0.009848
C	0.659438	-2.280381	0.571526
C	-2.631198	-0.583063	-1.474612
C	3.971847	-0.849724	-1.094947
C	-0.404114	-1.480732	-1.566321
C	-1.504943	-0.929186	-2.199661
C	4.599686	1.938425	-0.553806
C	2.594909	2.205096	0.749046
C	4.906938	3.276361	-0.347766
C	2.907296	3.536098	0.953128
C	4.064323	4.079044	0.404266
C	5.153158	-2.215906	0.662113
H	-8.043239	1.394979	3.412761
H	-6.331644	1.412059	3.829005
H	-7.166608	-0.125953	3.559699
H	-7.543457	2.972291	1.577352
H	-5.806243	2.936019	1.851595
H	-6.467446	2.570476	0.250533
H	-7.663007	0.328717	-0.141024
H	-8.792182	0.689244	1.153739
H	-7.858360	-0.800981	1.207723
H	-3.448769	-0.759046	1.738759
H	0.561345	-2.067426	1.637953
H	0.669501	-3.363959	0.441428
H	-3.485874	-0.155676	-1.969905
H	0.480283	-1.755801	-2.124348
H	-1.492551	-0.766716	-3.269247
H	5.279917	1.334106	-1.139574
H	1.690893	1.798558	1.181047
H	5.810480	3.687183	-0.777741
H	2.244372	4.154895	1.543193
H	4.304465	5.121790	0.564216
H	6.211362	-2.447275	0.729097
H	4.918911	-1.427595	1.371120
H	4.568726	-3.102175	0.895644

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	1.461437
O1	C15	1.324425
O2	N7	1.355436
O2	C20	1.418929
O3	C15	1.212267
N4	C16	1.389311
N4	H40	1.011174
N4	C15	1.363597
N5	C16	1.328932
N5	C17	1.325745
N6	N9	1.321861
N6	C22	1.333653
N6	C30	1.447011
N7	C18	1.275173
N8	C22	1.310505
N8	N10	1.331040
N9	N10	1.275284
C11	C14	1.521390
C11	C12	1.521795
C11	C13	1.522083
C12	H31	1.089466
C12	H32	1.091007
C12	H33	1.090907
C13	H36	1.087671
C13	H34	1.090431
C13	H35	1.091086
C14	H38	1.090439
C14	H37	1.087899
C14	H39	1.090920
C16	C21	1.393946
C17	C23	1.387057
C17	C20	1.503837
C18	C19	1.469804
C18	C22	1.472990
C19	C25	1.394129
C19	C26	1.398667
C20	H42	1.091406
C20	H41	1.091897
C21	H43	1.076311
C21	C24	1.383455
C23	H44	1.081303
C23	C24	1.384611
C24	H45	1.081926
C25	C27	1.388139
C25	H46	1.082146
C26	C28	1.382317
C26	H47	1.081269
C27	C29	1.385587
C27	H48	1.081685
C28	C29	1.390953
C28	H49	1.081922
C29	H50	1.081929
C30	H52	1.085816
C30	H51	1.085271
C30	H53	1.087001

Solvation input


CPCM Dielectric	-0.04747118Eh
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	-1384.99858428	Eh
Nuclear Repulsion	2757.54281788	Eh
Electronic Energy	-4142.54140216	Eh
One Electron Energy	-7365.01301925	Eh
Two Electron Energy	3222.47161710	Eh
Potential Energy	-2764.22064370	Eh
Kinetic Energy	1379.22205943	Eh
Virial Ratio	2.00418825
Dispersion correction	-0.024860713	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.28661	33.83340	-0.45320
y	11.15252	-10.77154	0.38098
z	16.79877	-13.29068	3.50810
μ [Debye]			9.04297

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99858428	Eh
Final Single Point Energy	-1385.02344499
CPCM Dielectric	-0.04747118	Eh
Nuclear Repulsion	2757.54281788	Eh
Dispersion correction	-0.024860713	Eh

Report data

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