picarbutrazox_Z_CONF199_water

Title:	picarbutrazox_Z_CONF199_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400829
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_CONF199_water
O	-6.051790	0.615601	0.259489
O	1.587110	-0.854343	-1.588375
O	-5.041498	-0.224501	2.102284
N	-3.927233	0.112005	0.136184
N	-1.849476	-0.323354	-0.640201
N	4.430614	-1.819675	-1.747912
N	2.126896	0.289606	-1.097665
N	4.133394	-1.981413	0.367082
N	4.902009	-2.994391	-1.365947
N	4.722016	-3.077529	-0.106494
C	-7.381930	0.797891	0.835903
C	-8.184634	1.341695	-0.336949
C	-7.967317	-0.531920	1.288497
C	-7.343424	1.823509	1.959065
C	-5.024499	0.136979	0.945517
C	-2.650653	-0.357235	0.416960
C	-0.597929	-0.750173	-0.526828
C	3.316506	0.130783	-0.664899
C	4.056119	1.294000	-0.153420
C	0.197998	-0.699199	-1.802017
C	-2.223034	-0.810210	1.665471
C	3.949448	-1.199908	-0.669257
C	-0.078763	-1.239487	0.661225
C	-0.918412	-1.254857	1.765179
C	3.547350	2.585754	-0.322453
C	5.273340	1.129402	0.506515
C	4.238491	3.679072	0.166082
C	5.960727	2.230185	0.998424
C	5.447209	3.506415	0.831797
C	4.409099	-1.412063	-3.136509
H	-7.773841	2.284596	-0.700933
H	-9.211962	1.524777	-0.023722
H	-8.210213	0.632863	-1.165959
H	-9.019678	-0.386917	1.534596
H	-7.916401	-1.275800	0.492057
H	-7.478920	-0.934501	2.172971
H	-8.365602	2.063418	2.253162
H	-6.869796	2.749525	1.629839
H	-6.825806	1.464557	2.846236
H	-4.051449	0.422671	-0.817938
H	-0.087620	-1.530792	-2.449149
H	-0.008658	0.227638	-2.342343
H	-2.868754	-0.817799	2.526555
H	0.937944	-1.597109	0.739104
H	-0.553287	-1.617637	2.716928
H	2.613047	2.736101	-0.845641
H	5.697496	0.145019	0.650871
H	3.834832	4.672577	0.022759
H	6.901440	2.084293	1.512279
H	5.986187	4.364233	1.211499
H	3.498876	-1.761059	-3.617608
H	4.462216	-0.329025	-3.194379
H	5.272664	-1.835062	-3.639543

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	1.461080
O1	C15	1.324779
O2	C20	1.413982
O2	N7	1.356755
O3	C15	1.212051
N4	H40	1.011084
N4	C15	1.363685
N4	C16	1.388768
N5	C17	1.327177
N5	C16	1.326884
N6	C30	1.447347
N6	N9	1.322145
N6	C22	1.333840
N7	C18	1.275807
N8	N10	1.331248
N8	C22	1.310948
N9	N10	1.274963
C11	C14	1.521469
C11	C12	1.521722
C11	C13	1.521814
C12	H31	1.091008
C12	H32	1.089510
C12	H33	1.091034
C13	H34	1.090438
C13	H35	1.090993
C13	H36	1.087611
C14	H38	1.090972
C14	H37	1.090366
C14	H39	1.088047
C16	C21	1.395286
C17	C23	1.385796
C17	C20	1.504063
C18	C22	1.473558
C18	C19	1.470276
C19	C25	1.398587
C19	C26	1.394358
C20	H42	1.092559
C20	H41	1.091744
C21	C24	1.381916
C21	H43	1.076326
C23	H44	1.080579
C23	C24	1.387069
C24	H45	1.082013
C25	C27	1.382638
C25	H46	1.081320
C26	H47	1.081553
C26	C28	1.387876
C27	C29	1.390678
C27	H48	1.081912
C28	H49	1.081791
C28	C29	1.385723
C29	H50	1.081907
C30	H51	1.087088
C30	H52	1.085883
C30	H53	1.085226

Solvation input


CPCM Dielectric	-0.04605661Eh
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	-1384.99857239	Eh
Nuclear Repulsion	2733.36769064	Eh
Electronic Energy	-4118.36626303	Eh
One Electron Energy	-7316.53626836	Eh
Two Electron Energy	3198.17000533	Eh
Potential Energy	-2764.21094157	Eh
Kinetic Energy	1379.21236917	Eh
Virial Ratio	2.00419530
Dispersion correction	-0.024776210	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.96004	36.16112	-0.79892
y	12.73720	-10.37302	2.36418
z	1.15723	-3.61675	-2.45951
μ [Debye]			8.90603

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99857239	Eh
Final Single Point Energy	-1385.0233486
CPCM Dielectric	-0.04605661	Eh
Nuclear Repulsion	2733.36769064	Eh
Dispersion correction	-0.024776210	Eh

Report data

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