picarbutrazox_Z_CONF70_water

Title:	picarbutrazox_Z_CONF70_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400761
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_CONF70_water
O	-4.494330	0.141523	0.339940
O	1.822763	-1.756240	-1.154321
O	-4.017171	-0.670140	2.398987
N	-2.626908	-0.958059	0.607957
N	-0.655906	-1.986553	0.225797
N	1.263956	0.977410	-2.483546
N	2.570386	-1.001269	-0.316271
N	3.185066	0.450604	-3.271503
N	1.237507	1.201330	-3.786356
N	2.385061	0.885104	-4.243015
C	-5.795542	0.726858	0.651277
C	-6.782103	-0.346831	1.086574
C	-5.656918	1.834886	1.683974
C	-6.226032	1.313620	-0.685132
C	-3.754115	-0.505038	1.227004
C	-1.579148	-1.702420	1.132809
C	0.416238	-2.685954	0.579909
C	2.903129	0.124020	-0.815869
C	3.718962	1.051670	-0.018373
C	1.416764	-2.955095	-0.507258
C	-1.481231	-2.128168	2.460115
C	2.472901	0.506376	-2.172659
C	0.612449	-3.148463	1.868502
C	-0.364951	-2.861792	2.812058
C	4.287002	2.181835	-0.604690
C	3.939212	0.811920	1.341744
C	5.071451	3.044845	0.147948
C	4.717442	1.677615	2.087824
C	5.290993	2.796425	1.493378
C	0.096962	1.163014	-1.647407
H	-7.781022	0.088306	1.124343
H	-6.566464	-0.750666	2.073282
H	-6.809216	-1.169734	0.370873
H	-5.422042	1.462705	2.678849
H	-4.890139	2.552540	1.388954
H	-6.601989	2.374187	1.751975
H	-6.309387	0.541925	-1.451786
H	-5.523366	2.071899	-1.033862
H	-7.201705	1.786592	-0.580269
H	-2.522125	-0.745147	-0.375369
H	2.283019	-3.493809	-0.118099
H	0.969663	-3.558249	-1.298346
H	-2.236183	-1.900297	3.192993
H	1.500724	-3.707993	2.127006
H	-0.254776	-3.203640	3.832600
H	4.134185	2.398741	-1.653353
H	3.494565	-0.049945	1.820031
H	5.510259	3.913628	-0.324058
H	4.874996	1.481225	3.140063
H	5.900300	3.471372	2.079629
H	0.412585	1.408392	-0.637553
H	-0.489944	1.985079	-2.044210
H	-0.504554	0.257446	-1.631436

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	1.460377
O1	C15	1.323949
O2	N7	1.353237
O2	C20	1.421541
O3	C15	1.212436
N4	C15	1.363467
N4	H40	1.011554
N4	C16	1.388288
N5	C16	1.325058
N5	C17	1.328175
N6	C30	1.447568
N6	N9	1.322178
N6	C22	1.334193
N7	C18	1.275379
N8	N10	1.331403
N8	C22	1.310629
N9	N10	1.274918
C11	C13	1.520988
C11	C14	1.521710
C11	C12	1.521708
C12	H31	1.090234
C12	H33	1.090932
C12	H32	1.087739
C13	H35	1.090878
C13	H34	1.087870
C13	H36	1.090243
C14	H38	1.091027
C14	H39	1.089328
C14	H37	1.090972
C16	C21	1.397351
C17	C23	1.383071
C17	C20	1.501806
C18	C22	1.473829
C18	C19	1.470414
C19	C25	1.394170
C19	C26	1.398538
C20	H42	1.090649
C20	H41	1.091813
C21	C24	1.381358
C21	H43	1.076563
C23	H44	1.081171
C23	C24	1.388448
C24	H45	1.081899
C25	H46	1.081709
C25	C27	1.388024
C26	H47	1.081333
C26	C28	1.382644
C27	C29	1.385674
C27	H48	1.081724
C28	H49	1.081942
C28	C29	1.390706
C29	H50	1.081896
C30	H51	1.086109
C30	H52	1.085220
C30	H53	1.087258

Solvation input


CPCM Dielectric	-0.04869168Eh
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	-1384.99777539	Eh
Nuclear Repulsion	2841.08187275	Eh
Electronic Energy	-4226.07964815	Eh
One Electron Energy	-7531.34196520	Eh
Two Electron Energy	3305.26231705	Eh
Potential Energy	-2764.22214203	Eh
Kinetic Energy	1379.22436664	Eh
Virial Ratio	2.00418598
Dispersion correction	-0.026043337	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.06316	30.33286	-1.73029
y	8.02977	-7.69025	0.33952
z	13.50816	-10.93383	2.57433
μ [Debye]			7.93120

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99777539	Eh
Final Single Point Energy	-1385.02381873
CPCM Dielectric	-0.04869168	Eh
Nuclear Repulsion	2841.08187275	Eh
Dispersion correction	-0.026043337	Eh

Report data

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