picarbutrazox_Z_CONF247_water

Title:	picarbutrazox_Z_CONF247_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400814
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_CONF247_water
O	-5.474878	0.774228	0.320539
O	1.703967	-1.610954	-1.467467
O	-4.582930	-0.079727	2.217267
N	-3.580431	-0.306976	0.176233
N	-1.638948	-1.170610	-0.592257
N	4.672727	-1.483915	-1.685119
N	1.790164	-0.302252	-1.128416
N	4.566708	-1.439361	0.453481
N	5.576150	-2.329564	-1.222419
N	5.506082	-2.291386	0.050612
C	-6.663826	1.373907	0.920987
C	-7.362314	2.003345	-0.275570
C	-7.555462	0.306056	1.537687
C	-6.280730	2.455086	1.921226
C	-4.561906	0.118637	1.021180
C	-2.409138	-0.990162	0.476239
C	-0.482812	-1.804724	-0.460711
C	2.949801	0.040523	-0.723501
C	3.182699	1.434952	-0.319871
C	0.346448	-1.957683	-1.705626
C	-2.046401	-1.439951	1.744459
C	4.044280	-0.941155	-0.640757
C	-0.032546	-2.298606	0.755061
C	-0.837624	-2.103343	1.864147
C	4.459415	1.867743	0.034252
C	2.125619	2.350387	-0.290793
C	4.675062	3.186025	0.412605
C	2.347441	3.663348	0.080357
C	3.623275	4.087525	0.436171
C	4.441734	-1.306843	-3.102342
H	-6.734247	2.756708	-0.753250
H	-8.279133	2.492531	0.051239
H	-7.631439	1.253433	-1.020758
H	-7.763831	-0.491563	0.823253
H	-7.134491	-0.135193	2.438769
H	-8.508918	0.759067	1.811343
H	-5.594230	3.176654	1.475934
H	-5.828164	2.059023	2.827738
H	-7.180150	2.997049	2.215143
H	-3.676305	-0.065639	-0.800890
H	0.379536	-2.999116	-2.028582
H	-0.069839	-1.359373	-2.518363
H	-2.669469	-1.286447	2.608717
H	0.914073	-2.815388	0.835161
H	-0.527278	-2.468818	2.834069
H	5.300625	1.187704	0.015005
H	1.126520	2.035587	-0.558487
H	5.672019	3.505371	0.684644
H	1.519541	4.359624	0.097333
H	3.792367	5.115270	0.729023
H	5.391367	-1.365122	-3.623583
H	3.772948	-2.077404	-3.475646
H	4.005561	-0.327954	-3.275870

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	C15	1.324468
O1	C11	1.460736
O2	N7	1.354654
O2	C20	1.421196
O3	C15	1.212606
N4	C15	1.363222
N4	H40	1.011041
N4	C16	1.388767
N5	C17	1.325162
N5	C16	1.329450
N6	N9	1.321131
N6	C22	1.334251
N6	C30	1.446801
N7	C18	1.275229
N8	N10	1.330667
N8	C22	1.310915
N9	N10	1.275529
C11	C12	1.521784
C11	C14	1.521903
C11	C13	1.521723
C12	H31	1.090964
C12	H32	1.089341
C12	H33	1.090918
C13	H36	1.090498
C13	H34	1.090885
C13	H35	1.088056
C14	H37	1.090976
C14	H39	1.090444
C14	H38	1.087863
C16	C21	1.393654
C17	C23	1.387357
C17	C20	1.503623
C18	C19	1.470235
C18	C22	1.472556
C19	C25	1.393813
C19	C26	1.398673
C20	H41	1.090861
C20	H42	1.091701
C21	C24	1.384036
C21	H43	1.076438
C23	H44	1.081465
C23	C24	1.384323
C24	H45	1.081959
C25	H46	1.081877
C25	C27	1.388352
C26	C28	1.382326
C26	H47	1.081184
C27	H48	1.081624
C27	C29	1.385465
C28	H49	1.081900
C28	C29	1.390785
C29	H50	1.081949
C30	H53	1.085625
C30	H51	1.084846
C30	H52	1.086460

Solvation input


CPCM Dielectric	-0.04781807Eh
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	-1384.99791827	Eh
Nuclear Repulsion	2773.44559544	Eh
Electronic Energy	-4158.44351371	Eh
One Electron Energy	-7396.83112293	Eh
Two Electron Energy	3238.38760922	Eh
Potential Energy	-2764.22696502	Eh
Kinetic Energy	1379.22904675	Eh
Virial Ratio	2.00418268
Dispersion correction	-0.024987906	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.79024	35.10483	-1.68540
y	15.66558	-13.91561	1.74998
z	0.90361	-3.50013	-2.59652
μ [Debye]			9.03855

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99791827	Eh
Final Single Point Energy	-1385.02290618
CPCM Dielectric	-0.04781807	Eh
Nuclear Repulsion	2773.44559544	Eh
Dispersion correction	-0.024987906	Eh

Report data

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