picarbutrazox_Z_CONF288_water

Title:	picarbutrazox_Z_CONF288_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400794
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_CONF288_water
O	-4.386070	1.141632	1.667526
O	2.251766	-1.971362	0.513911
O	-4.820552	-0.333671	0.007933
N	-2.814531	-0.268039	1.101393
N	-0.917480	-1.495853	1.082158
N	3.290308	-1.245935	-2.260160
N	2.219397	-0.629137	0.675866
N	5.071833	-0.991440	-1.098435
N	4.281057	-1.826841	-2.914502
N	5.335584	-1.664416	-2.216791
C	-5.695249	1.789327	1.697083
C	-5.998430	2.467836	0.369219
C	-6.778272	0.799283	2.099959
C	-5.523354	2.838781	2.785346
C	-4.089148	0.144553	0.848317
C	-2.097867	-1.298282	0.506852
C	-0.115920	-2.446154	0.615566
C	2.990539	-0.008272	-0.128054
C	3.048556	1.460371	-0.070229
C	1.223563	-2.600824	1.277375
C	-2.537396	-2.053495	-0.581247
C	3.786820	-0.736221	-1.131298
C	-0.463250	-3.254888	-0.455238
C	-1.695157	-3.042680	-1.053729
C	2.050364	2.177481	0.596363
C	4.089456	2.157855	-0.681609
C	2.103497	3.558616	0.655156
C	4.139294	3.543644	-0.616483
C	3.149379	4.247857	0.050697
C	1.923399	-1.289272	-2.734177
H	-5.180256	3.123887	0.067452
H	-6.888675	3.087104	0.487244
H	-6.195464	1.763277	-0.436173
H	-6.981218	0.052055	1.335359
H	-6.518471	0.287484	3.027914
H	-7.705781	1.345354	2.276409
H	-6.451823	3.395465	2.907533
H	-4.737617	3.551705	2.531342
H	-5.279737	2.381767	3.745578
H	-2.323436	0.193105	1.855554
H	1.209111	-2.202579	2.292706
H	1.514098	-3.649913	1.316737
H	-3.493492	-1.886799	-1.047338
H	0.206411	-4.029109	-0.804536
H	-2.008304	-3.650975	-1.891797
H	1.222487	1.655385	1.056976
H	4.877744	1.631025	-1.202037
H	1.320929	4.101487	1.168352
H	4.956954	4.070016	-1.090745
H	3.186945	5.328500	0.096820
H	1.432624	-2.196755	-2.390500
H	1.385880	-0.421109	-2.363008
H	1.926994	-1.264069	-3.819384

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	1.460935
O1	C15	1.324172
O2	N7	1.352348
O2	C20	1.426990
O3	C15	1.212392
N4	C16	1.388700
N4	H40	1.011230
N4	C15	1.363425
N5	C16	1.327902
N5	C17	1.327885
N6	C22	1.334414
N6	N9	1.321816
N6	C30	1.447415
N7	C18	1.275312
N8	C22	1.310525
N8	N10	1.331609
N9	N10	1.274837
C11	C13	1.521655
C11	C12	1.521682
C11	C14	1.521584
C12	H32	1.090852
C12	H33	1.088063
C12	H31	1.091272
C13	H35	1.091117
C13	H36	1.090688
C13	H34	1.088187
C14	H38	1.090945
C14	H39	1.090989
C14	H37	1.089441
C16	C21	1.395526
C17	C23	1.386113
C17	C20	1.502042
C18	C19	1.470926
C18	C22	1.473252
C19	C26	1.394182
C19	C25	1.398206
C20	H41	1.090736
C20	H42	1.089288
C21	H43	1.076637
C21	C24	1.382423
C23	H44	1.081607
C23	C24	1.385936
C24	H45	1.081870
C25	C27	1.383407
C25	H46	1.081725
C26	C28	1.388213
C26	H47	1.081570
C27	C29	1.390789
C27	H48	1.081893
C28	C29	1.385993
C28	H49	1.081924
C29	H50	1.082279
C30	H52	1.086462
C30	H53	1.085506
C30	H51	1.087428

Solvation input


CPCM Dielectric	-0.04874381Eh
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	-1384.99675909	Eh
Nuclear Repulsion	2821.70684749	Eh
Electronic Energy	-4206.70360658	Eh
One Electron Energy	-7492.46824143	Eh
Two Electron Energy	3285.76463484	Eh
Potential Energy	-2764.21427096	Eh
Kinetic Energy	1379.21751187	Eh
Virial Ratio	2.00419024
Dispersion correction	-0.025996050	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.06168	34.75905	-3.30263
y	16.31541	-15.05721	1.25821
z	7.81744	-7.44980	0.36764
μ [Debye]			9.03164

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99675909	Eh
Final Single Point Energy	-1385.02275514
CPCM Dielectric	-0.04874381	Eh
Nuclear Repulsion	2821.70684749	Eh
Dispersion correction	-0.025996050	Eh

Report data

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