picarbutrazox_E_CONF263_water

Title:	picarbutrazox_E_CONF263_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401201
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_CONF263_water
O	-5.317576	2.642941	-1.333831
O	1.564369	0.010565	1.796634
O	-3.868676	2.340992	-3.046352
N	-3.328210	1.861605	-0.877014
N	-1.480025	1.176460	0.227411
N	1.850576	-4.008852	0.613393
N	1.582790	-1.276057	1.385795
N	3.978894	-3.829094	0.799897
N	2.390405	-5.167220	0.270783
N	3.654416	-5.046421	0.387786
C	-6.435298	3.169659	-2.113020
C	-6.045229	4.452843	-2.833085
C	-6.967153	2.111857	-3.068341
C	-7.473841	3.475115	-1.043529
C	-4.157732	2.293476	-1.870182
C	-1.995922	1.478726	-0.956613
C	-0.203326	0.823411	0.317129
C	2.752382	-1.785283	1.369629
C	4.003824	-1.077641	1.724221
C	0.255538	0.540660	1.721519
C	-1.252044	1.412285	-2.135355
C	2.847347	-3.174903	0.944179
C	0.630939	0.756436	-0.786764
C	0.075976	1.048372	-2.024573
C	4.437986	0.000944	0.958364
C	4.742271	-1.481087	2.832434
C	5.603369	0.669456	1.300835
C	5.902933	-0.803432	3.177048
C	6.334738	0.271673	2.412405
C	0.413911	-3.828227	0.571098
H	-6.949182	4.930440	-3.212134
H	-5.386563	4.283845	-3.681989
H	-5.563855	5.156462	-2.152125
H	-7.896611	2.470787	-3.511183
H	-6.280096	1.893309	-3.883491
H	-7.191152	1.183202	-2.541503
H	-8.375646	3.868845	-1.510891
H	-7.110832	4.223264	-0.337029
H	-7.750738	2.579143	-0.486123
H	-3.697321	1.867879	0.064413
H	0.296799	1.473266	2.287250
H	-0.458112	-0.117487	2.224304
H	-1.677817	1.636309	-3.098237
H	1.674982	0.491246	-0.706731
H	0.686833	0.994244	-2.915960
H	3.875580	0.312631	0.087394
H	4.407490	-2.319447	3.430024
H	5.938470	1.504378	0.699966
H	6.470520	-1.118396	4.042549
H	7.241655	0.797386	2.680849
H	0.038252	-3.549980	1.550880
H	0.149066	-3.061625	-0.150728
H	-0.025081	-4.773910	0.271270

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	1.324778
O1	C11	1.460777
O2	C20	1.414101
O2	N7	1.350749
O3	C15	1.212100
N4	C15	1.364185
N4	H40	1.011221
N4	C16	1.388497
N5	C17	1.327650
N5	C16	1.326434
N6	C22	1.341060
N6	N9	1.323107
N6	C30	1.448593
N7	C18	1.275742
N8	C22	1.314984
N8	N10	1.325521
N9	N10	1.275149
C11	C14	1.521738
C11	C12	1.522238
C11	C13	1.521333
C12	H33	1.091104
C12	H31	1.090371
C12	H32	1.087676
C13	H35	1.088246
C13	H36	1.090933
C13	H34	1.090336
C14	H38	1.091167
C14	H37	1.089359
C14	H39	1.090935
C16	C21	1.395422
C17	C23	1.385303
C17	C20	1.504266
C18	C22	1.456389
C18	C19	1.480743
C19	C26	1.391477
C19	C25	1.392257
C20	H41	1.091562
C20	H42	1.093273
C21	C24	1.381428
C21	H43	1.076388
C23	C24	1.387581
C23	H44	1.080165
C24	H45	1.081964
C25	C27	1.386475
C25	H46	1.082607
C26	C28	1.387484
C26	H47	1.082608
C27	C29	1.388784
C27	H48	1.081865
C28	C29	1.388159
C28	H49	1.081873
C29	H50	1.082097
C30	H52	1.085751
C30	H51	1.085594
C30	H53	1.084863

Solvation input


CPCM Dielectric	-0.04837765Eh
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	-1384.99776934	Eh
Nuclear Repulsion	2732.22556985	Eh
Electronic Energy	-4117.22333919	Eh
One Electron Energy	-7313.67835712	Eh
Two Electron Energy	3196.45501793	Eh
Potential Energy	-2764.21458278	Eh
Kinetic Energy	1379.21681344	Eh
Virial Ratio	2.00419148
Dispersion correction	-0.024842034	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.48384	32.87542	-2.60842
y	23.12691	-20.71920	2.40771
z	-9.83284	10.67975	0.84691
μ [Debye]			9.27607

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99776934	Eh
Final Single Point Energy	-1385.02261137
CPCM Dielectric	-0.04837765	Eh
Nuclear Repulsion	2732.22556985	Eh
Dispersion correction	-0.024842034	Eh

Report data

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