picarbutrazox_E_CONF307_water

Title:	picarbutrazox_E_CONF307_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401191
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_CONF307_water
O	-4.553440	2.985093	-2.954268
O	2.121520	-0.347782	-0.225965
O	-4.968826	2.294236	-0.839213
N	-3.042676	1.764338	-1.950398
N	-1.075889	0.794972	-1.403060
N	2.333567	-4.290045	1.213690
N	2.180465	-1.647883	0.128301
N	4.096208	-3.709375	2.287882
N	2.804643	-5.359286	1.834087
N	3.850455	-4.999359	2.470227
C	-5.783395	3.746744	-3.158146
C	-5.879005	4.899692	-2.169713
C	-5.610849	4.292039	-4.568695
C	-6.999244	2.834056	-3.100123
C	-4.266961	2.353258	-1.826021
C	-2.300201	1.091775	-0.988333
C	-0.235578	0.173365	-0.583422
C	3.039264	-1.882094	1.042853
C	3.934091	-0.875853	1.657571
C	1.111714	-0.112141	-1.189490
C	-2.759553	0.756566	0.285723
C	3.145345	-3.261178	1.497268
C	-0.583721	-0.183218	0.709674
C	-1.872766	0.114302	1.128310
C	4.903362	-0.240539	0.885658
C	3.801460	-0.554908	3.005184
C	5.735461	0.707838	1.460644
C	4.629216	0.402335	3.573851
C	5.597294	1.033354	2.803839
C	1.132366	-4.373755	0.407475
H	-6.703564	5.548800	-2.467885
H	-4.968382	5.501548	-2.177510
H	-6.073686	4.574672	-1.149296
H	-4.731063	4.932977	-4.644587
H	-5.517383	3.488305	-5.300435
H	-6.481319	4.888721	-4.839189
H	-6.882449	1.982640	-3.772780
H	-7.876262	3.394164	-3.427881
H	-7.205699	2.461715	-2.098547
H	-2.549304	1.910548	-2.820787
H	1.042369	-0.954880	-1.883231
H	1.443898	0.755247	-1.760096
H	-3.758430	0.984225	0.616186
H	0.102729	-0.680183	1.379453
H	-2.192188	-0.156249	2.126166
H	5.017733	-0.493930	-0.160769
H	3.048724	-1.046743	3.608714
H	6.491709	1.193260	0.857669
H	4.518745	0.653135	4.620627
H	6.245363	1.776194	3.250071
H	1.363620	-4.209747	-0.640814
H	0.720264	-5.369245	0.535490
H	0.405788	-3.637211	0.738752

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	1.460982
O1	C15	1.324472
O2	C20	1.415491
O2	N7	1.348793
O3	C15	1.212389
N4	H40	1.011123
N4	C15	1.364247
N4	C16	1.388949
N5	C16	1.326284
N5	C17	1.328279
N6	C22	1.340883
N6	N9	1.322906
N6	C30	1.449094
N7	C18	1.276243
N8	C22	1.315329
N8	N10	1.325784
N9	N10	1.275909
C11	C14	1.521399
C11	C13	1.522093
C11	C12	1.521654
C12	H32	1.091570
C12	H31	1.090938
C12	H33	1.088480
C13	H34	1.091139
C13	H35	1.090948
C13	H36	1.089456
C14	H39	1.088309
C14	H38	1.091012
C14	H37	1.091338
C16	C21	1.395202
C17	C23	1.385804
C17	C20	1.504669
C18	C19	1.480241
C18	C22	1.455891
C19	C26	1.391638
C19	C25	1.392465
C20	H42	1.090091
C20	H41	1.093752
C21	C24	1.381610
C21	H43	1.076471
C23	H44	1.080181
C23	C24	1.387592
C24	H45	1.082102
C25	C27	1.386512
C25	H46	1.082727
C26	C28	1.387399
C26	H47	1.082941
C27	C29	1.388965
C27	H48	1.082185
C28	C29	1.388625
C28	H49	1.082056
C29	H50	1.082094
C30	H51	1.085950
C30	H53	1.086350
C30	H52	1.084996

Solvation input


CPCM Dielectric	-0.04866365Eh
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	-1384.99697937	Eh
Nuclear Repulsion	2715.22893589	Eh
Electronic Energy	-4100.22591526	Eh
One Electron Energy	-7279.71087021	Eh
Two Electron Energy	3179.48495495	Eh
Potential Energy	-2764.19726162	Eh
Kinetic Energy	1379.20028225	Eh
Virial Ratio	2.00420294
Dispersion correction	-0.024528132	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.07479	31.11156	-1.96323
y	26.12277	-24.05939	2.06338
z	-17.75753	15.52808	-2.22944
μ [Debye]			9.19351

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99697937	Eh
Final Single Point Energy	-1385.0215075
CPCM Dielectric	-0.04866365	Eh
Nuclear Repulsion	2715.22893589	Eh
Dispersion correction	-0.024528132	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License