picarbutrazox_E_CONF220_water

Title:	picarbutrazox_E_CONF220_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401222
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_CONF220_water
O	-5.178776	2.327421	-1.576831
O	1.795921	0.544002	1.844059
O	-3.711427	1.880688	-3.241133
N	-3.131024	1.800847	-1.030750
N	-1.228570	1.474520	0.141452
N	1.288004	-3.568714	1.236068
N	1.562265	-0.783891	1.761829
N	3.319368	-3.845159	1.863368
N	1.529672	-4.868463	1.273351
N	2.740495	-5.017807	1.646356
C	-6.333663	2.642529	-2.413213
C	-7.403550	2.985950	-1.387276
C	-6.051692	3.852699	-3.291439
C	-6.760326	1.427668	-3.223750
C	-3.994031	1.997962	-2.068004
C	-1.778601	1.489029	-1.066717
C	0.063970	1.205400	0.269004
C	2.620934	-1.494587	1.719200
C	4.013307	-1.000606	1.768639
C	0.585550	1.259207	1.678253
C	-1.051602	1.207591	-2.223164
C	2.408155	-2.932919	1.607537
C	0.881844	0.934403	-0.816999
C	0.295054	0.932352	-2.073365
C	4.883908	-1.304244	0.725238
C	4.462362	-0.232819	2.840355
C	6.188802	-0.836303	0.749105
C	5.771739	0.222626	2.865675
C	6.635184	-0.074708	1.820296
C	-0.012128	-3.072394	0.833575
H	-7.611608	2.141545	-0.728604
H	-8.330297	3.247059	-1.896845
H	-7.109014	3.838697	-0.773746
H	-6.989296	4.195538	-3.730082
H	-5.642167	4.677215	-2.705740
H	-5.370172	3.635156	-4.110997
H	-7.733563	1.627257	-3.673530
H	-6.867467	0.548480	-2.586656
H	-6.070547	1.191312	-4.031235
H	-3.491879	1.950810	-0.098116
H	0.826624	2.289543	1.947092
H	-0.175610	0.903087	2.376191
H	-1.503768	1.199077	-3.200040
H	1.937218	0.733037	-0.700097
H	0.891997	0.715349	-2.949261
H	4.540391	-1.899672	-0.110863
H	3.799580	-0.004509	3.664135
H	6.857774	-1.070505	-0.067724
H	6.117742	0.811367	3.704507
H	7.655480	0.284961	1.841697
H	-0.573848	-3.910552	0.435192
H	-0.540951	-2.651976	1.682899
H	0.099777	-2.314018	0.064373

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	1.324166
O1	C11	1.460340
O2	C20	1.415630
O2	N7	1.350799
O3	C15	1.212374
N4	C16	1.388370
N4	H40	1.011193
N4	C15	1.363646
N5	C17	1.326407
N5	C16	1.327561
N6	N9	1.322551
N6	C22	1.340508
N6	C30	1.448681
N7	C18	1.275808
N8	N10	1.325629
N8	C22	1.314511
N9	N10	1.275746
C11	C13	1.521611
C11	C12	1.521559
C11	C14	1.521479
C12	H32	1.089357
C12	H33	1.091031
C12	H31	1.090943
C13	H35	1.091137
C13	H34	1.090435
C13	H36	1.087874
C14	H39	1.087976
C14	H37	1.090563
C14	H38	1.091027
C16	C21	1.394670
C17	C23	1.386276
C17	C20	1.503637
C18	C22	1.458267
C18	C19	1.478230
C19	C26	1.392739
C19	C25	1.392418
C20	H41	1.091780
C20	H42	1.092384
C21	H43	1.076482
C21	C24	1.382635
C23	C24	1.386644
C23	H44	1.080754
C24	H45	1.081954
C25	C27	1.386466
C25	H46	1.082406
C26	H47	1.081674
C26	C28	1.386557
C27	H48	1.081473
C27	C29	1.388068
C28	H49	1.081653
C28	C29	1.388079
C29	H50	1.082046
C30	H52	1.085245
C30	H51	1.084780
C30	H53	1.085969

Solvation input


CPCM Dielectric	-0.04705870Eh
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	-1384.99839860	Eh
Nuclear Repulsion	2753.10066146	Eh
Electronic Energy	-4138.09906006	Eh
One Electron Energy	-7355.37652003	Eh
Two Electron Energy	3217.27745997	Eh
Potential Energy	-2764.23038400	Eh
Kinetic Energy	1379.23198539	Eh
Virial Ratio	2.00418089
Dispersion correction	-0.025208174	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.24036	31.31546	-1.92490
y	20.67756	-17.79346	2.88410
z	-15.36941	15.01032	-0.35909
μ [Debye]			8.86071

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.9983986	Eh
Final Single Point Energy	-1385.02360678
CPCM Dielectric	-0.0470587	Eh
Nuclear Repulsion	2753.10066146	Eh
Dispersion correction	-0.025208174	Eh

Report data

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