picarbutrazox_E_CONF379_water

Title:	picarbutrazox_E_CONF379_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401164
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_CONF379_water
O	-3.422653	2.592691	-0.549199
O	2.869368	0.192349	-0.192733
O	-3.505537	1.438119	-2.493814
N	-1.563794	1.744567	-1.329107
N	0.596427	1.135707	-1.590979
N	0.914321	-3.468287	0.201849
N	2.302763	-1.026360	-0.110981
N	1.278847	-3.397300	2.313780
N	0.406999	-4.564742	0.741705
N	0.632774	-4.510909	1.995405
C	-4.837270	2.953551	-0.483248
C	-5.709398	1.710794	-0.382119
C	-4.921828	3.749934	0.810652
C	-5.223546	3.837894	-1.660103
C	-2.902740	1.888738	-1.543406
C	-0.622874	1.085314	-2.108984
C	1.596787	0.532432	-2.222956
C	2.112311	-1.442560	1.078567
C	2.453061	-0.710541	2.318734
C	2.942556	0.590069	-1.557294
C	-0.899908	0.435338	-3.314535
C	1.461009	-2.741919	1.189252
C	1.429170	-0.137355	-3.421508
C	0.154015	-0.172705	-3.967595
C	1.834352	0.505160	2.598662
C	3.394996	-1.226789	3.203532
C	2.151766	1.193025	3.760001
C	3.716210	-0.530322	4.359553
C	3.094004	0.678137	4.640588
C	0.775442	-3.220201	-1.219703
H	-5.373955	1.059634	0.426507
H	-5.739957	1.133778	-1.303804
H	-6.731159	2.016056	-0.154179
H	-4.289096	4.638043	0.776239
H	-5.948079	4.078818	0.970573
H	-4.626602	3.147720	1.671133
H	-5.243681	3.303824	-2.607659
H	-4.544885	4.687149	-1.752139
H	-6.224519	4.234930	-1.488342
H	-1.182087	2.166446	-0.493053
H	3.664077	-0.027186	-2.097813
H	3.323532	1.611690	-1.529009
H	-1.891358	0.399183	-3.731922
H	2.264051	-0.626913	-3.903392
H	-0.026020	-0.687948	-4.901769
H	1.098028	0.911096	1.916622
H	3.882879	-2.168314	2.987303
H	1.662568	2.133427	3.976277
H	4.452737	-0.934378	5.041216
H	3.342716	1.218061	5.544766
H	1.748478	-3.177369	-1.698272
H	0.202539	-4.041150	-1.638298
H	0.243973	-2.287724	-1.388815

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	1.324503
O1	C11	1.461407
O2	C20	1.423223
O2	N7	1.346468
O3	C15	1.212311
N4	C15	1.363630
N4	C16	1.388580
N4	H40	1.011271
N5	C17	1.328178
N5	C16	1.325731
N6	C22	1.342178
N6	C30	1.449705
N6	N9	1.323266
N7	C18	1.274566
N8	C22	1.314257
N8	N10	1.326235
N9	N10	1.275004
C11	C13	1.521694
C11	C14	1.521926
C11	C12	1.521604
C12	H32	1.087835
C12	H31	1.091058
C12	H33	1.090476
C13	H34	1.090996
C13	H36	1.090985
C13	H35	1.089463
C14	H38	1.091002
C14	H39	1.090452
C14	H37	1.087887
C16	C21	1.397344
C17	C20	1.502505
C17	C23	1.383198
C18	C22	1.457662
C18	C19	1.479857
C19	C26	1.391625
C19	C25	1.392512
C20	H42	1.090712
C20	H41	1.092592
C21	H43	1.076333
C21	C24	1.380926
C23	H44	1.081159
C23	C24	1.387617
C24	H45	1.081928
C25	H46	1.082652
C25	C27	1.386585
C26	C28	1.387310
C26	H47	1.082245
C27	C29	1.388652
C27	H48	1.081871
C28	C29	1.387982
C28	H49	1.081849
C29	H50	1.082088
C30	H51	1.085201
C30	H52	1.085079
C30	H53	1.086541

Solvation input


CPCM Dielectric	-0.04895757Eh
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	-1384.99656524	Eh
Nuclear Repulsion	2859.60459854	Eh
Electronic Energy	-4244.60116378	Eh
One Electron Energy	-7568.96137351	Eh
Two Electron Energy	3324.36020973	Eh
Potential Energy	-2764.23106153	Eh
Kinetic Energy	1379.23449629	Eh
Virial Ratio	2.00417773
Dispersion correction	-0.026282632	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.20365	24.66326	0.45961
y	21.30926	-18.83467	2.47460
z	-5.02222	3.08719	-1.93503
μ [Debye]			8.06964

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99656524	Eh
Final Single Point Energy	-1385.02284787
CPCM Dielectric	-0.04895757	Eh
Nuclear Repulsion	2859.60459854	Eh
Dispersion correction	-0.026282632	Eh

Report data

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