picarbutrazox_E_CONF446_water

Title:	picarbutrazox_E_CONF446_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401145
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_CONF446_water
O	-3.868167	3.198249	-0.825178
O	2.510800	0.235317	-0.247287
O	-4.158126	1.440419	-2.219857
N	-2.118602	1.994900	-1.352651
N	-0.002707	1.228831	-1.576207
N	2.212411	-3.914921	0.206544
N	2.502222	-1.109101	-0.170045
N	2.974182	-3.688980	2.197609
N	2.375146	-5.122988	0.720768
N	2.826269	-4.973448	1.904297
C	-5.263347	3.629863	-0.773194
C	-5.759778	4.041373	-2.151544
C	-6.137267	2.554873	-0.144079
C	-5.204067	4.847565	0.137263
C	-3.461872	2.151982	-1.528368
C	-1.268867	1.061098	-1.931970
C	0.925440	0.412949	-2.067530
C	2.604043	-1.567751	1.016437
C	2.750923	-0.776727	2.256788
C	2.332429	0.650030	-1.601807
C	-1.674753	0.049032	-2.805819
C	2.590773	-3.021258	1.131768
C	0.627671	-0.614641	-2.945074
C	-0.700253	-0.789593	-3.309175
C	1.834737	-0.944053	3.292188
C	3.797099	0.131102	2.402603
C	1.959126	-0.204703	4.458452
C	3.924082	0.860041	3.575145
C	3.004821	0.696820	4.602647
C	1.689421	-3.750608	-1.134887
H	-5.902949	3.199064	-2.824122
H	-5.076450	4.750636	-2.620363
H	-6.723895	4.538486	-2.042388
H	-5.734114	2.233565	0.817137
H	-7.128883	2.969487	0.038007
H	-6.261823	1.680843	-0.779340
H	-6.204237	5.261564	0.259523
H	-4.568618	5.629450	-0.281127
H	-4.826886	4.588854	1.127700
H	-1.651130	2.656178	-0.747460
H	3.051266	0.143633	-2.248600
H	2.562122	1.714925	-1.597419
H	-2.704699	-0.085302	-3.087954
H	1.407066	-1.258834	-3.328007
H	-0.980935	-1.582805	-3.989211
H	1.019173	-1.647829	3.185240
H	4.525585	0.257471	1.612713
H	1.240190	-0.336699	5.255822
H	4.743809	1.557328	3.685312
H	3.105734	1.268618	5.515677
H	0.849038	-3.063153	-1.125878
H	2.459579	-3.377518	-1.802655
H	1.354166	-4.724057	-1.476960

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	1.461342
O1	C15	1.324472
O2	C20	1.427770
O2	N7	1.346662
O3	C15	1.212126
N4	C16	1.389117
N4	C15	1.363791
N4	H40	1.010977
N5	C17	1.329857
N5	C16	1.325844
N6	N9	1.323002
N6	C30	1.449122
N6	C22	1.340832
N7	C18	1.276114
N8	N10	1.325809
N8	C22	1.314866
N9	N10	1.275388
C11	C13	1.521554
C11	C12	1.521720
C11	C14	1.521593
C12	H33	1.090210
C12	H31	1.087356
C12	H32	1.090771
C13	H35	1.090120
C13	H34	1.090737
C13	H36	1.087658
C14	H38	1.090958
C14	H39	1.090946
C14	H37	1.089350
C16	C21	1.397366
C17	C20	1.500908
C17	C23	1.383724
C18	C19	1.478433
C18	C22	1.458136
C19	C26	1.392803
C19	C25	1.392641
C20	H41	1.091561
C20	H42	1.089394
C21	H43	1.076306
C21	C24	1.380692
C23	C24	1.388006
C23	H44	1.081240
C24	H45	1.081858
C25	H46	1.082536
C25	C27	1.386464
C26	C28	1.386482
C26	H47	1.081937
C27	C29	1.388169
C27	H48	1.081707
C28	C29	1.388324
C28	H49	1.081803
C29	H50	1.082017
C30	H53	1.084902
C30	H52	1.085474
C30	H51	1.085780

Solvation input


CPCM Dielectric	-0.05036648Eh
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	-1384.99794214	Eh
Nuclear Repulsion	2785.35441492	Eh
Electronic Energy	-4170.35235706	Eh
One Electron Energy	-7420.42492645	Eh
Two Electron Energy	3250.07256939	Eh
Potential Energy	-2764.23117386	Eh
Kinetic Energy	1379.23323172	Eh
Virial Ratio	2.00417965
Dispersion correction	-0.025072320	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.25125	29.21657	-1.03467
y	24.76312	-22.12599	2.63713
z	-5.96872	4.08767	-1.88105
μ [Debye]			8.64336

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99794214	Eh
Final Single Point Energy	-1385.02301446
CPCM Dielectric	-0.05036648	Eh
Nuclear Repulsion	2785.35441492	Eh
Dispersion correction	-0.025072320	Eh

Report data

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