picarbutrazox_E_CONF195_water

Title:	picarbutrazox_E_CONF195_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401230
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_CONF195_water
O	-4.421000	0.576432	-2.610087
O	2.861569	-0.441787	-0.577852
O	-3.824709	2.455641	-1.498309
N	-2.298003	0.917758	-2.226181
N	-0.074911	0.596333	-1.987899
N	0.071639	-1.435260	2.362947
N	1.930670	-0.842423	0.309267
N	1.678153	-2.160198	3.584307
N	-0.448938	-1.917113	3.479642
N	0.515872	-2.346975	4.194436
C	-5.861097	0.817731	-2.646693
C	-6.385496	-0.412112	-3.373930
C	-6.439543	0.872662	-1.240079
C	-6.178427	2.069722	-3.450992
C	-3.556449	1.414743	-2.059398
C	-1.091291	1.420555	-1.756972
C	1.140921	0.931398	-1.581868
C	2.395875	-1.196372	1.441437
C	3.824262	-1.212886	1.828843
C	2.228044	-0.082911	-1.805053
C	-0.929263	2.645312	-1.111831
C	1.402360	-1.593567	2.430849
C	1.411690	2.131574	-0.941239
C	0.349926	2.990117	-0.711194
C	4.464094	-2.420800	2.088521
C	4.532439	-0.018597	1.929533
C	5.804172	-2.433127	2.445745
C	5.869807	-0.035229	2.295918
C	6.507811	-1.241276	2.552438
C	-0.780542	-0.831850	1.356438
H	-6.147441	-1.328243	-2.831537
H	-5.971432	-0.488826	-4.380332
H	-7.469321	-0.350527	-3.463460
H	-7.527033	0.836482	-1.305439
H	-6.118668	0.014264	-0.648625
H	-6.176136	1.782162	-0.704915
H	-5.688340	2.046317	-4.424642
H	-5.895369	2.987420	-2.941031
H	-7.252834	2.112783	-3.626696
H	-2.215915	0.022619	-2.689180
H	1.822179	-0.967632	-2.299477
H	3.031786	0.320166	-2.421598
H	-1.754015	3.312869	-0.929443
H	2.416418	2.383981	-0.629942
H	0.512541	3.938444	-0.216372
H	3.918740	-3.351934	2.006273
H	4.038414	0.925010	1.735070
H	6.297305	-3.375716	2.642740
H	6.414402	0.895864	2.379414
H	7.552080	-1.252119	2.835188
H	-0.790171	-1.433073	0.453362
H	-1.783253	-0.779830	1.767533
H	-0.433335	0.171314	1.125851

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	1.460632
O1	C15	1.324187
O2	N7	1.346871
O2	C20	1.426944
O3	C15	1.212540
N4	C16	1.388926
N4	C15	1.363267
N4	H40	1.011128
N5	C17	1.324906
N5	C16	1.328796
N6	C22	1.341823
N6	C30	1.450302
N6	N9	1.322948
N7	C18	1.274168
N8	C22	1.314381
N8	N10	1.325911
N9	N10	1.275371
C11	C12	1.521966
C11	C14	1.521538
C11	C13	1.521900
C12	H32	1.090953
C12	H33	1.089259
C12	H31	1.090943
C13	H34	1.090053
C13	H36	1.087646
C13	H35	1.090700
C14	H37	1.090288
C14	H39	1.089530
C14	H38	1.087360
C16	C21	1.393732
C17	C20	1.503486
C17	C23	1.387135
C18	C22	1.457317
C18	C19	1.480083
C19	C25	1.391357
C19	C26	1.392113
C20	H42	1.090229
C20	H41	1.091748
C21	H43	1.076621
C21	C24	1.384097
C23	C24	1.384688
C23	H44	1.081709
C24	H45	1.081950
C25	H46	1.082214
C25	C27	1.386928
C26	C28	1.386747
C26	H47	1.082715
C27	H48	1.081879
C27	C29	1.388164
C28	H49	1.081892
C28	C29	1.388309
C29	H50	1.081926
C30	H53	1.086306
C30	H52	1.084958
C30	H51	1.084946

Solvation input


CPCM Dielectric	-0.04739645Eh
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	-1384.99575055	Eh
Nuclear Repulsion	2821.04669155	Eh
Electronic Energy	-4206.04244210	Eh
One Electron Energy	-7491.33676905	Eh
Two Electron Energy	3285.29432695	Eh
Potential Energy	-2764.23482732	Eh
Kinetic Energy	1379.23907677	Eh
Virial Ratio	2.00417380
Dispersion correction	-0.026628898	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.92229	27.75370	-0.16858
y	8.16048	-7.00199	1.15849
z	-18.21117	15.11617	-3.09499
μ [Debye]			8.41081

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99575055	Eh
Final Single Point Energy	-1385.02237945
CPCM Dielectric	-0.04739645	Eh
Nuclear Repulsion	2821.04669155	Eh
Dispersion correction	-0.026628898	Eh

Report data

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