picarbutrazox_Z_CONF190_water

Title:	picarbutrazox_Z_CONF190_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400836
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_CONF190_water
O	-5.982700	0.673788	0.294083
O	1.601318	-0.921177	-1.615041
O	-5.008536	-0.302173	2.087124
N	-3.910823	-0.006694	0.105152
N	-1.841829	-0.463718	-0.685133
N	4.542333	-1.601259	-1.901689
N	2.055048	0.220096	-1.040203
N	4.245984	-2.006338	0.180737
N	5.108183	-2.766399	-1.635619
N	4.926451	-2.995442	-0.394680
C	-7.286061	0.928126	0.904883
C	-7.966269	-0.376372	1.294209
C	-7.156254	1.885867	2.080188
C	-8.060357	1.598076	-0.220819
C	-4.984777	0.089638	0.940179
C	-2.654084	-0.540463	0.362168
C	-0.605965	-0.937656	-0.591616
C	3.261976	0.126749	-0.637888
C	3.914991	1.294311	-0.028154
C	0.208500	-0.839403	-1.852405
C	-2.254676	-1.095379	1.578184
C	4.004465	-1.139321	-0.772302
C	-0.112575	-1.517927	0.566396
C	-0.964211	-1.584828	1.658502
C	3.265827	2.532733	0.014828
C	5.195560	1.186396	0.513329
C	3.882382	3.625815	0.594707
C	5.808448	2.286056	1.097244
C	5.155868	3.507602	1.141909
C	4.503195	-1.054009	-3.241078
H	-7.978427	-1.077425	0.458418
H	-9.002469	-0.167020	1.561276
H	-7.501721	-0.862388	2.149490
H	-6.671269	1.439079	2.945415
H	-6.604895	2.783511	1.796164
H	-8.153562	2.198826	2.390574
H	-9.065768	1.839956	0.122106
H	-8.152202	0.943370	-1.088594
H	-7.583075	2.526952	-0.536251
H	-4.019659	0.359382	-0.831041
H	-0.015439	-1.685166	-2.505481
H	-0.039853	0.075203	-2.395660
H	-2.909840	-1.148751	2.430437
H	0.893555	-1.907891	0.626965
H	-0.621837	-2.024656	2.585916
H	2.278196	2.645089	-0.411358
H	5.729899	0.246033	0.492359
H	3.368682	4.577960	0.615605
H	6.799729	2.181559	1.517949
H	5.634724	4.365533	1.594739
H	4.404499	0.026262	-3.183170
H	5.431994	-1.297385	-3.748778
H	3.662918	-1.469654	-3.792949

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	1.461682
O1	C15	1.324584
O2	C20	1.415263
O2	N7	1.356029
O3	C15	1.212255
N4	H40	1.011096
N4	C15	1.363791
N4	C16	1.389374
N5	C17	1.326922
N5	C16	1.327587
N6	C30	1.447404
N6	N9	1.322320
N6	C22	1.333493
N7	C18	1.275636
N8	N10	1.331340
N8	C22	1.310852
N9	N10	1.274918
C11	C13	1.521663
C11	C14	1.521700
C11	C12	1.521832
C12	H32	1.090350
C12	H31	1.090949
C12	H33	1.087898
C13	H34	1.087864
C13	H36	1.090370
C13	H35	1.091069
C14	H39	1.090920
C14	H37	1.089475
C14	H38	1.090921
C16	C21	1.395046
C17	C23	1.386052
C17	C20	1.504193
C18	C19	1.470172
C18	C22	1.473869
C19	C26	1.394527
C19	C25	1.398910
C20	H42	1.092387
C20	H41	1.091775
C21	C24	1.382502
C21	H43	1.076301
C23	C24	1.386526
C23	H44	1.080758
C24	H45	1.082019
C25	C27	1.382472
C25	H46	1.081514
C26	H47	1.081777
C26	C28	1.387747
C27	H48	1.082083
C27	C29	1.391104
C28	H49	1.081920
C28	C29	1.385652
C29	H50	1.081852
C30	H52	1.086121
C30	H53	1.087836
C30	H51	1.086315

Solvation input


CPCM Dielectric	-0.04669455Eh
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	-1384.99886152	Eh
Nuclear Repulsion	2735.12844068	Eh
Electronic Energy	-4120.12730220	Eh
One Electron Energy	-7320.09137474	Eh
Two Electron Energy	3199.96407254	Eh
Potential Energy	-2764.19879565	Eh
Kinetic Energy	1379.19993413	Eh
Virial Ratio	2.00420456
Dispersion correction	-0.024732473	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.00542	36.06208	-0.94335
y	14.08430	-11.51511	2.56918
z	2.35314	-4.59765	-2.24451
μ [Debye]			8.99682

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99886152	Eh
Final Single Point Energy	-1385.02359399
CPCM Dielectric	-0.04669455	Eh
Nuclear Repulsion	2735.12844068	Eh
Dispersion correction	-0.024732473	Eh

Report data

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