picarbutrazox_Z_CONF213_water

Title:	picarbutrazox_Z_CONF213_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400825
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_CONF213_water
O	-5.493468	0.285348	1.651324
O	1.909681	-1.833680	0.052640
O	-5.174066	0.574439	-0.569943
N	-3.652502	-0.490962	0.760166
N	-1.563639	-1.311952	0.487358
N	4.859497	-1.790551	-0.644991
N	2.092821	-0.518415	0.322576
N	4.065450	-0.830970	-2.387545
N	5.443685	-2.330552	-1.700620
N	4.965472	-1.749638	-2.730253
C	-6.787169	0.958471	1.745689
C	-7.113462	0.851321	3.228262
C	-6.671310	2.423096	1.347655
C	-7.838867	0.222961	0.928587
C	-4.821017	0.167971	0.516211
C	-2.613695	-0.768702	-0.119360
C	-0.490356	-1.625843	-0.224760
C	3.138616	-0.033769	-0.222845
C	3.474176	1.380660	-0.002457
C	0.644142	-2.256676	0.534641
C	-2.636758	-0.513925	-1.489620
C	4.001526	-0.866010	-1.078920
C	-0.409665	-1.411552	-1.592752
C	-1.508414	-0.846278	-2.217953
C	4.604975	1.943208	-0.592878
C	2.661724	2.184589	0.804036
C	4.909714	3.282794	-0.393474
C	2.972312	3.516842	1.002369
C	4.095600	4.074285	0.400570
C	5.115220	-2.262852	0.698942
H	-8.074857	1.323946	3.426334
H	-6.362851	1.353754	3.840219
H	-7.180992	-0.189225	3.548918
H	-7.595178	2.934946	1.618752
H	-5.856246	2.913015	1.882536
H	-6.522700	2.565441	0.279602
H	-7.690639	0.321736	-0.144666
H	-8.819855	0.638269	1.161517
H	-7.862740	-0.837851	1.181836
H	-3.460960	-0.752642	1.717932
H	0.547659	-2.052424	1.602883
H	0.641334	-3.339164	0.395137
H	-3.489737	-0.075509	-1.978380
H	0.475762	-1.676392	-2.154017
H	-1.492806	-0.662617	-3.284076
H	5.261275	1.349489	-1.215179
H	1.783693	1.767535	1.277645
H	5.788773	3.703864	-0.862606
H	2.333663	4.125445	1.628744
H	4.333165	5.118532	0.554367
H	4.887107	-1.471518	1.406640
H	4.501525	-3.133692	0.914810
H	6.164899	-2.523881	0.788006

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	1.461390
O1	C15	1.324556
O2	N7	1.355112
O2	C20	1.418746
O3	C15	1.212267
N4	C16	1.389182
N4	H40	1.011178
N4	C15	1.363501
N5	C16	1.328851
N5	C17	1.325736
N6	N9	1.321828
N6	C22	1.333861
N6	C30	1.447280
N7	C18	1.275168
N8	C22	1.310654
N8	N10	1.330954
N9	N10	1.275262
C11	C14	1.521414
C11	C12	1.521831
C11	C13	1.522163
C12	H31	1.089444
C12	H32	1.091030
C12	H33	1.090925
C13	H36	1.087697
C13	H34	1.090420
C13	H35	1.091076
C14	H38	1.090447
C14	H37	1.087934
C14	H39	1.090884
C16	C21	1.393935
C17	C23	1.387023
C17	C20	1.503904
C18	C19	1.470300
C18	C22	1.473127
C19	C25	1.394189
C19	C26	1.398861
C20	H42	1.091444
C20	H41	1.091865
C21	H43	1.076414
C21	C24	1.383506
C23	H44	1.081268
C23	C24	1.384796
C24	H45	1.081940
C25	C27	1.388207
C25	H46	1.081892
C26	C28	1.382280
C26	H47	1.081285
C27	C29	1.385549
C27	H48	1.081725
C28	C29	1.390928
C28	H49	1.081950
C29	H50	1.081916
C30	H51	1.085855
C30	H53	1.085308
C30	H52	1.087006

Solvation input


CPCM Dielectric	-0.04732144Eh
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	-1384.99851110	Eh
Nuclear Repulsion	2754.68945745	Eh
Electronic Energy	-4139.68796855	Eh
One Electron Energy	-7359.29695008	Eh
Two Electron Energy	3219.60898153	Eh
Potential Energy	-2764.21725921	Eh
Kinetic Energy	1379.21874812	Eh
Virial Ratio	2.00419061
Dispersion correction	-0.024793106	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.64031	34.11800	-0.52230
y	10.91319	-10.55739	0.35580
z	16.87427	-13.36245	3.51181
μ [Debye]			9.06970

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.9985111	Eh
Final Single Point Energy	-1385.02330421
CPCM Dielectric	-0.04732144	Eh
Nuclear Repulsion	2754.68945745	Eh
Dispersion correction	-0.024793106	Eh

Report data

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