picarbutrazox_E_CONF38_water

Title:	picarbutrazox_E_CONF38_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401163
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_CONF38_water
O	-4.539805	1.036915	-2.977003
O	2.790544	-0.421378	-0.608378
O	-4.033194	2.554192	-1.377674
N	-2.480130	1.119032	-2.244022
N	-0.289042	0.689907	-1.879708
N	0.372016	-2.268557	2.240301
N	2.013261	-1.140171	0.227680
N	2.142842	-2.917288	3.262767
N	0.002148	-3.052621	3.239669
N	1.063953	-3.430110	3.838955
C	-5.956431	1.370192	-3.113124
C	-6.703305	1.112887	-1.812366
C	-6.132504	2.799773	-3.604575
C	-6.427835	0.393820	-4.181268
C	-3.728368	1.657161	-2.134041
C	-1.324693	1.456251	-1.550800
C	0.884591	0.899774	-1.300705
C	2.562373	-1.446058	1.336856
C	3.940666	-1.129558	1.762933
C	2.010855	-0.004030	-1.721879
C	-1.230103	2.477992	-0.607728
C	1.710440	-2.189771	2.257212
C	1.087471	1.896733	-0.357257
C	0.003070	2.686559	-0.015758
C	5.033501	-1.525236	0.994391
C	4.147707	-0.430559	2.950496
C	6.320291	-1.226955	1.416300
C	5.435533	-0.122307	3.360962
C	6.523524	-0.522874	2.596323
C	-0.618647	-1.649350	1.380794
H	-7.774662	1.182777	-2.002904
H	-6.464047	1.832644	-1.032401
H	-6.502360	0.109224	-1.434949
H	-5.523754	2.989607	-4.489731
H	-7.175326	2.948778	-3.886105
H	-5.889333	3.543650	-2.848706
H	-6.292325	-0.641359	-3.864546
H	-5.893344	0.540844	-5.120995
H	-7.488971	0.546928	-4.374435
H	-2.359652	0.361493	-2.902740
H	1.621761	-0.865659	-2.268388
H	2.711265	0.523716	-2.371084
H	-2.071888	3.092724	-0.339636
H	2.056866	2.053254	0.095727
H	0.113121	3.476033	0.715953
H	4.885552	-2.083918	0.079056
H	3.302750	-0.119455	3.552413
H	7.165870	-1.546945	0.821491
H	5.588312	0.426115	4.281477
H	7.528962	-0.291079	2.922409
H	-0.588408	-2.080548	0.384731
H	-1.593415	-1.826980	1.823569
H	-0.442117	-0.578464	1.319210

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	1.324281
O1	C11	1.461654
O2	C20	1.421963
O2	N7	1.349009
O3	C15	1.212301
N4	C15	1.363736
N4	C16	1.388995
N4	H40	1.011083
N5	C16	1.329675
N5	C17	1.325407
N6	N9	1.322987
N6	C22	1.340848
N6	C30	1.450373
N7	C18	1.274897
N8	N10	1.326266
N8	C22	1.314303
N9	N10	1.276351
C11	C13	1.521916
C11	C14	1.521991
C11	C12	1.521840
C12	H33	1.090945
C12	H31	1.090411
C12	H32	1.087952
C13	H36	1.088036
C13	H35	1.090385
C13	H34	1.090924
C14	H38	1.091047
C14	H39	1.089388
C14	H37	1.090996
C16	C21	1.393659
C17	C20	1.504234
C17	C23	1.387509
C18	C19	1.476958
C18	C22	1.458065
C19	C26	1.393475
C19	C25	1.393379
C20	H42	1.091127
C20	H41	1.092003
C21	H43	1.076276
C21	C24	1.383707
C23	H44	1.081397
C23	C24	1.384331
C24	H45	1.082027
C25	C27	1.386653
C25	H46	1.082521
C26	C28	1.386361
C26	H47	1.083071
C27	C29	1.389060
C27	H48	1.082218
C28	H49	1.082338
C28	C29	1.388831
C29	H50	1.082112
C30	H53	1.087084
C30	H51	1.085812
C30	H52	1.085253

Solvation input


CPCM Dielectric	-0.04686782Eh
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	-1384.99793841	Eh
Nuclear Repulsion	2791.20909462	Eh
Electronic Energy	-4176.20703303	Eh
One Electron Energy	-7431.66019611	Eh
Two Electron Energy	3255.45316309	Eh
Potential Energy	-2764.21047020	Eh
Kinetic Energy	1379.21253179	Eh
Virial Ratio	2.00419472
Dispersion correction	-0.025918420	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.56468	29.03730	-0.52737
y	13.34952	-11.48287	1.86664
z	-19.30138	16.54480	-2.75658
μ [Debye]			8.56749

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99793841	Eh
Final Single Point Energy	-1385.02385683
CPCM Dielectric	-0.04686782	Eh
Nuclear Repulsion	2791.20909462	Eh
Dispersion correction	-0.025918420	Eh

Report data

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