picarbutrazox_E_CONF566_water

Title:	picarbutrazox_E_CONF566_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401114
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_CONF566_water
O	-4.139341	2.481602	-1.139831
O	1.938697	-0.095314	0.535351
O	-2.883270	3.617147	-2.639546
N	-1.963463	2.421686	-0.922844
N	0.135369	1.953122	-0.225545
N	3.238525	-2.582773	3.640672
N	2.307126	-0.833497	1.595624
N	2.150498	-4.184880	2.721389
N	3.330821	-3.642794	4.426760
N	2.681506	-4.587394	3.867303
C	-5.447634	2.819258	-1.695768
C	-5.592946	2.275048	-3.109749
C	-6.407061	2.094707	-0.762583
C	-5.694941	4.319245	-1.625241
C	-3.000411	2.908828	-1.662854
C	-0.601236	2.624856	-1.098057
C	1.460314	2.057871	-0.275936
C	2.109996	-2.086530	1.448277
C	1.511150	-2.743728	0.266620
C	2.223773	1.283993	0.754845
C	-0.039744	3.457165	-2.071332
C	2.498140	-2.924766	2.575791
C	2.114029	2.842487	-1.207306
C	1.336108	3.555305	-2.110407
C	0.253268	-2.363821	-0.197647
C	2.212091	-3.751061	-0.392126
C	-0.296443	-2.993034	-1.304250
C	1.663177	-4.369936	-1.504949
C	0.407140	-3.994060	-1.961271
C	3.892256	-1.341952	4.003933
H	-5.332952	1.216288	-3.151418
H	-4.988807	2.811078	-3.838535
H	-6.634834	2.369010	-3.417281
H	-7.433099	2.277679	-1.079744
H	-6.241111	1.016495	-0.776233
H	-6.308169	2.447314	0.265180
H	-5.081999	4.887456	-2.321622
H	-5.521171	4.698271	-0.617072
H	-6.738251	4.515356	-1.874212
H	-2.194822	1.817704	-0.145521
H	3.296783	1.469364	0.666329
H	1.904489	1.575411	1.758510
H	-0.644211	4.010200	-2.769493
H	3.193515	2.896735	-1.226235
H	1.802967	4.189562	-2.852138
H	-0.307828	-1.589477	0.309081
H	3.192169	-4.048349	-0.041254
H	-1.276928	-2.698974	-1.654765
H	2.217612	-5.147749	-2.013172
H	-0.023281	-4.480995	-2.826439
H	4.524017	-0.999934	3.189891
H	3.158732	-0.577139	4.240678
H	4.505610	-1.538508	4.876969

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	1.461064
O1	C15	1.324098
O2	N7	1.343441
O2	C20	1.425459
O3	C15	1.212174
N4	H40	1.011213
N4	C15	1.363885
N4	C16	1.388395
N5	C16	1.324798
N5	C17	1.330034
N6	C30	1.448779
N6	N9	1.322912
N6	C22	1.341306
N7	C18	1.276974
N8	C22	1.315272
N8	N10	1.325559
N9	N10	1.275489
C11	C14	1.521872
C11	C12	1.522045
C11	C13	1.521942
C12	H33	1.090383
C12	H31	1.091011
C12	H32	1.087861
C13	H36	1.091058
C13	H34	1.089414
C13	H35	1.090994
C14	H38	1.090991
C14	H39	1.090386
C14	H37	1.087892
C16	C21	1.398312
C17	C23	1.382178
C17	C20	1.498088
C18	C22	1.457595
C18	C19	1.478796
C19	C25	1.393607
C19	C26	1.392833
C20	H41	1.092496
C20	H42	1.092799
C21	H43	1.076409
C21	C24	1.379901
C23	H44	1.081014
C23	C24	1.388835
C24	H45	1.081852
C25	H46	1.082225
C25	C27	1.386601
C26	H47	1.082610
C26	C28	1.386610
C27	H48	1.081981
C27	C29	1.388798
C28	C29	1.388215
C28	H49	1.081981
C29	H50	1.082074
C30	H52	1.085838
C30	H51	1.085708
C30	H53	1.084910

Solvation input


CPCM Dielectric	-0.05039601Eh
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	-1384.99704779	Eh
Nuclear Repulsion	2759.07090271	Eh
Electronic Energy	-4144.06795050	Eh
One Electron Energy	-7368.21993779	Eh
Two Electron Energy	3224.15198729	Eh
Potential Energy	-2764.22226829	Eh
Kinetic Energy	1379.22522050	Eh
Virial Ratio	2.00418483
Dispersion correction	-0.023874630	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.44948	28.48361	0.03413
y	19.78715	-16.84637	2.94079
z	-14.36719	13.47296	-0.89423
μ [Debye]			7.81330

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99704779	Eh
Final Single Point Energy	-1385.02092242
CPCM Dielectric	-0.05039601	Eh
Nuclear Repulsion	2759.07090271	Eh
Dispersion correction	-0.023874630	Eh

Report data

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