picarbutrazox_E_CONF193_water

Title:	picarbutrazox_E_CONF193_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401231
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_CONF193_water
O	-4.440577	0.510843	-2.604692
O	2.846015	-0.471755	-0.585796
O	-3.822837	2.423320	-1.560458
N	-2.311668	0.860552	-2.267274
N	-0.091395	0.524650	-2.024511
N	0.078054	-1.359663	2.414840
N	1.919441	-0.817611	0.329972
N	1.709085	-1.908725	3.695239
N	-0.425738	-1.750615	3.575118
N	0.553401	-2.075261	4.324484
C	-5.882940	0.740042	-2.599313
C	-6.236768	1.964612	-3.430840
C	-6.421445	-0.516290	-3.268331
C	-6.414732	0.837400	-1.176176
C	-3.566236	1.366306	-2.095772
C	-1.095812	1.373712	-1.834668
C	1.131807	0.868385	-1.648993
C	2.395108	-1.122920	1.471980
C	3.828174	-1.136379	1.842497
C	2.204217	-0.170694	-1.824091
C	-0.913348	2.633860	-1.267672
C	1.413676	-1.462997	2.494301
C	1.422310	2.101596	-1.084073
C	0.373249	2.986427	-0.898851
C	4.455195	-2.339398	2.154084
C	4.551801	0.052637	1.877018
C	5.799306	-2.352239	2.496460
C	5.893140	0.035963	2.229446
C	6.518578	-1.165323	2.537371
C	-0.794337	-0.889842	1.357209
H	-5.782801	1.913102	-4.421318
H	-5.938958	2.898797	-2.959240
H	-7.317853	1.997772	-3.567170
H	-7.507988	-0.463524	-3.328158
H	-6.036432	-0.625975	-4.283350
H	-6.161907	-1.412170	-2.702016
H	-6.143401	1.768200	-0.682870
H	-6.063522	0.003740	-0.566377
H	-7.503446	0.787497	-1.202764
H	-2.240433	-0.053827	-2.692817
H	1.781995	-1.075444	-2.265762
H	3.006442	0.188083	-2.469490
H	-1.729089	3.321294	-1.121554
H	2.432941	2.358824	-0.796788
H	0.552387	3.961146	-0.464631
H	3.895444	-3.265507	2.124448
H	4.065726	0.991613	1.642394
H	6.282967	-3.290779	2.734256
H	6.450070	0.963093	2.262219
H	7.565942	-1.176751	2.808823
H	-1.805780	-0.878743	1.750002
H	-0.512581	0.115955	1.057831
H	-0.746943	-1.553513	0.499663

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	1.460470
O1	C15	1.324873
O2	N7	1.347882
O2	C20	1.426856
O3	C15	1.212305
N4	C16	1.388808
N4	C15	1.363503
N4	H40	1.011064
N5	C17	1.324912
N5	C16	1.328834
N6	C22	1.341968
N6	N9	1.323969
N6	C30	1.449269
N7	C18	1.274227
N8	C22	1.314607
N8	N10	1.326382
N9	N10	1.275013
C11	C13	1.521822
C11	C12	1.521908
C11	C14	1.522367
C12	H31	1.090773
C12	H33	1.090151
C12	H32	1.088025
C13	H35	1.091114
C13	H34	1.089467
C13	H36	1.091180
C14	H39	1.090181
C14	H37	1.087823
C14	H38	1.090959
C16	C21	1.393826
C17	C20	1.503465
C17	C23	1.387204
C18	C22	1.457395
C18	C19	1.480251
C19	C25	1.391940
C19	C26	1.392331
C20	H42	1.090333
C20	H41	1.091750
C21	H43	1.076731
C21	C24	1.384075
C23	C24	1.384833
C23	H44	1.081700
C24	H45	1.081996
C25	H46	1.082533
C25	C27	1.387091
C26	C28	1.386966
C26	H47	1.083048
C27	H48	1.082281
C27	C29	1.388451
C28	H49	1.082042
C28	C29	1.388913
C29	H50	1.082030
C30	H53	1.085399
C30	H51	1.085093
C30	H52	1.086573

Solvation input


CPCM Dielectric	-0.04754864Eh
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	-1384.99592508	Eh
Nuclear Repulsion	2819.16126125	Eh
Electronic Energy	-4204.15718633	Eh
One Electron Energy	-7487.61801269	Eh
Two Electron Energy	3283.46082636	Eh
Potential Energy	-2764.21501600	Eh
Kinetic Energy	1379.21909092	Eh
Virial Ratio	2.00418848
Dispersion correction	-0.026478572	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.11604	27.90047	-0.21557
y	6.94736	-6.09461	0.85274
z	-18.24153	15.03347	-3.20805
μ [Debye]			8.45516

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99592508	Eh
Final Single Point Energy	-1385.02240365
CPCM Dielectric	-0.04754864	Eh
Nuclear Repulsion	2819.16126125	Eh
Dispersion correction	-0.026478572	Eh

Report data

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