picarbutrazox_E_CONF455_water

Title:	picarbutrazox_E_CONF455_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401141
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_E_CONF455_water
O	-3.683377	3.680298	-1.139785
O	2.435037	-0.051810	-0.394488
O	-4.322522	1.613061	-1.803681
N	-2.133956	2.169656	-1.457898
N	-0.142630	1.120075	-1.664059
N	2.786919	-4.164574	0.290993
N	2.443651	-1.389289	-0.228408
N	2.405112	-3.792358	2.367699
N	2.740410	-5.331403	0.913387
N	2.514217	-5.094967	2.146075
C	-5.018171	4.264649	-1.026527
C	-5.728012	4.267168	-2.372815
C	-5.825483	3.554790	0.050122
C	-4.723078	5.693793	-0.595716
C	-3.473878	2.421278	-1.493834
C	-1.456733	1.009167	-1.808846
C	0.638247	0.095212	-1.990611
C	2.513230	-1.764404	0.988818
C	2.501816	-0.884288	2.177045
C	2.108535	0.273513	-1.746790
C	-2.063015	-0.158741	-2.276518
C	2.574786	-3.204871	1.203694
C	0.136564	-1.097592	-2.484815
C	-1.239306	-1.214083	-2.617181
C	1.423916	-0.031214	2.403293
C	3.561308	-0.914143	3.079303
C	1.406825	0.779502	3.527591
C	3.546132	-0.090900	4.195584
C	2.467993	0.753385	4.423174
C	3.037030	-4.103550	-1.135052
H	-6.634312	4.867509	-2.290633
H	-6.024436	3.273619	-2.700635
H	-5.104430	4.718449	-3.145779
H	-5.271365	3.506521	0.988354
H	-6.738600	4.120054	0.236935
H	-6.119097	2.546328	-0.232546
H	-4.191694	5.723393	0.356570
H	-5.657824	6.239537	-0.472244
H	-4.125631	6.220243	-1.341557
H	-1.529815	2.926183	-1.166461
H	2.702509	-0.333962	-2.432110
H	2.395638	1.317234	-1.864058
H	-3.130603	-0.247329	-2.380957
H	0.798170	-1.909593	-2.753281
H	-1.676704	-2.130587	-2.990258
H	0.590291	-0.010744	1.712884
H	4.400641	-1.576172	2.908263
H	0.562746	1.432883	3.704169
H	4.374934	-0.114332	4.890642
H	2.453309	1.389272	5.298536
H	3.862088	-3.429112	-1.341747
H	3.298163	-5.103650	-1.464127
H	2.151227	-3.766019	-1.665292

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	1.461495
O1	C15	1.324527
O2	C20	1.428691
O2	N7	1.347778
O3	C15	1.212195
N4	H40	1.011066
N4	C15	1.363817
N4	C16	1.388715
N5	C16	1.326699
N5	C17	1.329191
N6	C22	1.341288
N6	N9	1.323264
N6	C30	1.449098
N7	C18	1.275614
N8	C22	1.314853
N8	N10	1.325825
N9	N10	1.275376
C11	C14	1.521555
C11	C12	1.521963
C11	C13	1.521455
C12	H32	1.087416
C12	H33	1.090863
C12	H31	1.090203
C13	H35	1.090048
C13	H34	1.090714
C13	H36	1.087707
C14	H38	1.089418
C14	H37	1.090914
C14	H39	1.091041
C16	C21	1.396533
C17	C20	1.500995
C17	C23	1.385173
C18	C22	1.457706
C18	C19	1.478722
C19	C26	1.391935
C19	C25	1.393123
C20	H42	1.088822
C20	H41	1.091556
C21	H43	1.076336
C21	C24	1.381410
C23	C24	1.387123
C23	H44	1.081269
C24	H45	1.081889
C25	H46	1.082596
C25	C27	1.386217
C26	C28	1.387099
C26	H47	1.082597
C27	C29	1.388823
C27	H48	1.081922
C28	C29	1.388164
C28	H49	1.081928
C29	H50	1.082047
C30	H51	1.085500
C30	H52	1.084749
C30	H53	1.086153

Solvation input


CPCM Dielectric	-0.05025144Eh
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	-1384.99676660	Eh
Nuclear Repulsion	2784.57879502	Eh
Electronic Energy	-4169.57556162	Eh
One Electron Energy	-7418.91756371	Eh
Two Electron Energy	3249.34200209	Eh
Potential Energy	-2764.22718585	Eh
Kinetic Energy	1379.23041925	Eh
Virial Ratio	2.00418084
Dispersion correction	-0.025112609	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.19882	26.29580	0.09698
y	27.87781	-25.33702	2.54079
z	-7.76155	5.47501	-2.28654
μ [Debye]			8.69179

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.9967666	Eh
Final Single Point Energy	-1385.02187921
CPCM Dielectric	-0.05025144	Eh
Nuclear Repulsion	2784.57879502	Eh
Dispersion correction	-0.025112609	Eh

Report data

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