picarbutrazox_Z_CONF418_water

Title:	picarbutrazox_Z_CONF418_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400772
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_CONF418_water
O	-5.323841	-0.148567	0.443636
O	1.553803	-1.388711	-1.124061
O	-4.362537	-0.028003	2.488108
N	-3.247947	-0.811005	0.653984
N	-1.178651	-1.637622	0.254702
N	3.160297	-0.049052	-3.244662
N	2.371542	-0.744230	-0.263028
N	2.286868	1.796178	-2.596491
N	2.863306	0.654706	-4.322548
N	2.342703	1.749340	-3.923562
C	-6.643620	0.348392	0.827356
C	-7.293056	-0.567131	1.855589
C	-6.558835	1.788881	1.309266
C	-7.419830	0.284520	-0.479987
C	-4.330534	-0.298960	1.306792
C	-2.023034	-1.202225	1.180508
C	0.021743	-2.074848	0.622421
C	2.963499	0.265126	-0.769500
C	3.827429	1.077003	0.100202
C	0.945017	-2.509699	-0.478145
C	-1.696394	-1.172065	2.538286
C	2.794565	0.662278	-2.175352
C	0.433024	-2.105187	1.943897
C	-0.449581	-1.637744	2.906642
C	4.849053	1.852932	-0.445382
C	3.647060	1.063573	1.485579
C	5.680114	2.596657	0.379803
C	4.478895	1.807498	2.303978
C	5.498924	2.575875	1.754834
C	3.750314	-1.367030	-3.338725
H	-8.344207	-0.293701	1.953100
H	-6.845319	-0.490211	2.843772
H	-7.254167	-1.609101	1.534134
H	-6.043534	1.889535	2.262465
H	-6.058713	2.420470	0.573218
H	-7.569956	2.175955	1.442144
H	-7.483803	-0.737109	-0.857507
H	-6.963148	0.909667	-1.248599
H	-8.435595	0.644176	-0.319180
H	-3.336955	-0.962253	-0.341870
H	1.714640	-3.185311	-0.099934
H	0.395739	-3.016927	-1.269752
H	-2.384355	-0.813926	3.284556
H	1.412565	-2.476877	2.209785
H	-0.169190	-1.636852	3.951435
H	5.013530	1.874140	-1.515264
H	2.846298	0.481683	1.922467
H	6.471409	3.191943	-0.055793
H	4.325898	1.793884	3.375001
H	6.144965	3.159658	2.397216
H	4.477238	-1.368144	-4.145214
H	4.258985	-1.602045	-2.408846
H	2.983911	-2.111654	-3.536925

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	1.324506
O1	C11	1.461515
O2	N7	1.351085
O2	C20	1.429840
O3	C15	1.212415
N4	C16	1.389494
N4	H40	1.011199
N4	C15	1.363944
N5	C16	1.326526
N5	C17	1.329409
N6	C22	1.335355
N6	C30	1.447078
N6	N9	1.321105
N7	C18	1.275040
N8	C22	1.311809
N8	N10	1.329071
N9	N10	1.276104
C11	C14	1.521751
C11	C13	1.521326
C11	C12	1.522239
C12	H32	1.087608
C12	H33	1.091122
C12	H31	1.090500
C13	H34	1.088235
C13	H36	1.090802
C13	H35	1.091235
C14	H39	1.089491
C14	H38	1.090932
C14	H37	1.091027
C16	C21	1.396841
C17	C23	1.384331
C17	C20	1.500925
C18	C22	1.470608
C18	C19	1.470340
C19	C25	1.394074
C19	C26	1.397134
C20	H41	1.091703
C20	H42	1.088866
C21	C24	1.380973
C21	H43	1.076324
C23	H44	1.080903
C23	C24	1.387218
C24	H45	1.081764
C25	C27	1.387343
C25	H46	1.082659
C26	C28	1.383890
C26	H47	1.081983
C27	C29	1.387073
C27	H48	1.081784
C28	C29	1.390116
C28	H49	1.081981
C29	H50	1.082047
C30	H51	1.085746
C30	H52	1.085658
C30	H53	1.086794

Solvation input


CPCM Dielectric	-0.05103824Eh
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	-1384.99818370	Eh
Nuclear Repulsion	2770.95251299	Eh
Electronic Energy	-4155.95069668	Eh
One Electron Energy	-7392.17973121	Eh
Two Electron Energy	3236.22903453	Eh
Potential Energy	-2764.21532488	Eh
Kinetic Energy	1379.21714118	Eh
Virial Ratio	2.00419154
Dispersion correction	-0.024885377	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.42549	29.29120	0.86571
y	-1.84500	-0.78369	-2.62869
z	10.80624	-9.66473	1.14151
μ [Debye]			7.60950

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.9981837	Eh
Final Single Point Energy	-1385.02306908
CPCM Dielectric	-0.05103824	Eh
Nuclear Repulsion	2770.95251299	Eh
Dispersion correction	-0.024885377	Eh

Report data

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