picarbutrazox_Z_CONF75_water

Title:	picarbutrazox_Z_CONF75_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400757
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_CONF75_water
O	-5.145663	-0.361192	0.348203
O	1.758548	-1.534195	-1.229774
O	-4.226283	-0.314509	2.415742
N	-3.054668	-0.964444	0.564256
N	-0.985040	-1.781539	0.159562
N	1.613905	1.169629	-2.497771
N	2.652794	-0.956447	-0.396188
N	3.539482	0.635015	-3.267850
N	1.641807	1.505654	-3.775930
N	2.792775	1.185640	-4.221621
C	-6.479849	0.102136	0.722183
C	-7.136624	-0.858101	1.703828
C	-6.424109	1.524864	1.258823
C	-7.226224	0.074873	-0.603643
C	-4.164289	-0.522330	1.223106
C	-1.824061	-1.339456	1.087445
C	0.224817	-2.197863	0.519359
C	3.168654	0.112945	-0.860974
C	4.136457	0.847824	-0.029887
C	1.135567	-2.646752	-0.586193
C	-1.481689	-1.280444	2.440290
C	2.793118	0.625506	-2.189809
C	0.652586	-2.197823	1.836087
C	-0.224266	-1.723455	2.800985
C	4.920123	1.867164	-0.569000
C	4.273032	0.535634	1.326929
C	5.828669	2.550912	0.227105
C	5.176857	1.222818	2.115957
C	5.961082	2.232588	1.569336
C	0.423616	1.341631	-1.693098
H	-6.713981	-0.803288	2.704450
H	-7.068488	-1.888284	1.351560
H	-8.194995	-0.608583	1.783702
H	-7.440946	1.904782	1.359609
H	-5.953398	1.591531	2.237170
H	-5.893645	2.184072	0.570624
H	-6.759868	0.731740	-1.339323
H	-8.250053	0.416155	-0.455014
H	-7.267702	-0.933723	-1.017678
H	-3.133866	-1.095726	-0.435242
H	1.896313	-3.335372	-0.213835
H	0.571708	-3.142540	-1.374814
H	-2.164524	-0.912705	3.186779
H	1.638767	-2.554871	2.097287
H	0.070176	-1.698470	3.841630
H	4.839706	2.133385	-1.613939
H	3.659996	-0.237989	1.769113
H	6.433102	3.335274	-0.208403
H	5.266138	0.974418	3.165227
H	6.666658	2.769267	2.189578
H	0.681200	1.248474	-0.642897
H	0.016200	2.332668	-1.867964
H	-0.316652	0.591325	-1.956346

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	1.324581
O1	C11	1.461022
O2	N7	1.352159
O2	C20	1.428315
O3	C15	1.212194
N4	C15	1.364114
N4	C16	1.388796
N4	H40	1.011189
N5	C17	1.329110
N5	C16	1.326786
N6	N9	1.321886
N6	C30	1.447022
N6	C22	1.334711
N7	C18	1.275044
N8	C22	1.311229
N8	N10	1.330578
N9	N10	1.275060
C11	C13	1.521593
C11	C14	1.521721
C11	C12	1.522181
C12	H31	1.087601
C12	H33	1.090316
C12	H32	1.090877
C13	H36	1.090672
C13	H35	1.087739
C13	H34	1.090162
C14	H38	1.089399
C14	H37	1.090957
C14	H39	1.091060
C16	C21	1.396743
C17	C23	1.384471
C17	C20	1.501070
C18	C22	1.472939
C18	C19	1.472208
C19	C26	1.398951
C19	C25	1.394213
C20	H42	1.088883
C20	H41	1.091596
C21	C24	1.381113
C21	H43	1.076449
C23	H44	1.080862
C23	C24	1.387416
C24	H45	1.081787
C25	C27	1.388074
C25	H46	1.081313
C26	H47	1.081588
C26	C28	1.382638
C27	C29	1.385802
C27	H48	1.081772
C28	H49	1.081962
C28	C29	1.390482
C29	H50	1.081925
C30	H51	1.085334
C30	H52	1.085689
C30	H53	1.086396

Solvation input


CPCM Dielectric	-0.04606357Eh
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	-1384.99673188	Eh
Nuclear Repulsion	2806.44973981	Eh
Electronic Energy	-4191.44647170	Eh
One Electron Energy	-7461.94954936	Eh
Two Electron Energy	3270.50307767	Eh
Potential Energy	-2764.22002114	Eh
Kinetic Energy	1379.22328925	Eh
Virial Ratio	2.00418601
Dispersion correction	-0.025930304	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.18235	33.23950	-1.94285
y	3.73678	-3.78036	-0.04359
z	14.18010	-11.55956	2.62055
μ [Debye]			8.29260

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99673188	Eh
Final Single Point Energy	-1385.02266219
CPCM Dielectric	-0.04606357	Eh
Nuclear Repulsion	2806.44973981	Eh
Dispersion correction	-0.025930304	Eh

Report data

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