picarbutrazox_E_CONF223_water

Title:	picarbutrazox_E_CONF223_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401220
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_CONF223_water
O	-4.711676	1.786007	-3.070565
O	2.534390	-0.355946	-0.533077
O	-4.393583	2.769398	-1.056865
N	-2.818139	1.435771	-2.040532
N	-0.691308	0.826803	-1.589209
N	1.045630	-3.285155	2.069629
N	2.048742	-1.381958	0.198472
N	3.026224	-3.478544	2.868866
N	1.033100	-4.264716	2.958290
N	2.215949	-4.368083	3.425695
C	-6.038932	2.327589	-3.349904
C	-6.003368	3.847084	-3.429727
C	-6.351481	1.746075	-4.721126
C	-7.050701	1.827503	-2.329401
C	-4.024131	2.068821	-1.974735
C	-1.762390	1.469314	-1.139742
C	0.403419	0.776165	-0.842107
C	2.789886	-1.708994	1.183858
C	4.081862	-1.091222	1.551300
C	1.567569	0.066938	-1.476663
C	-1.795633	2.083877	0.111642
C	2.293119	-2.797145	2.016449
C	0.483354	1.368802	0.408555
C	-0.646250	2.022150	0.878032
C	5.147550	-1.081691	0.654665
C	4.229356	-0.507841	2.807572
C	6.350894	-0.495141	1.016902
C	5.430432	0.088695	3.160610
C	6.492847	0.094235	2.266668
C	-0.164380	-2.911653	1.365199
H	-6.942800	4.198062	-3.858113
H	-5.198456	4.188430	-4.082454
H	-5.890468	4.324396	-2.458443
H	-6.350591	0.655169	-4.702647
H	-7.339727	2.072942	-5.042684
H	-5.630344	2.079123	-5.469115
H	-6.911126	2.264840	-1.342746
H	-7.013854	0.740973	-2.237741
H	-8.052906	2.094436	-2.666028
H	-2.623015	0.907759	-2.880335
H	1.214945	-0.774740	-2.077550
H	2.100609	0.749573	-2.141607
H	-2.671882	2.588021	0.482223
H	1.386307	1.332755	1.001472
H	-0.633667	2.492303	1.852459
H	5.047756	-1.545227	-0.318465
H	3.403286	-0.512027	3.507895
H	7.178878	-0.497859	0.320119
H	5.536172	0.545408	4.135933
H	7.432373	0.553194	2.545236
H	-0.104505	-3.203069	0.320575
H	-0.993079	-3.427922	1.838382
H	-0.321050	-1.838973	1.434818

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	1.324215
O1	C11	1.460462
O2	C20	1.415602
O2	N7	1.350451
O3	C15	1.212348
N4	C16	1.388220
N4	C15	1.363634
N4	H40	1.011009
N5	C16	1.327425
N5	C17	1.326331
N6	C30	1.449086
N6	C22	1.340601
N6	N9	1.322655
N7	C18	1.275630
N8	C22	1.314672
N8	N10	1.325852
N9	N10	1.276042
C11	C12	1.522006
C11	C13	1.521872
C11	C14	1.521574
C12	H33	1.088102
C12	H32	1.091079
C12	H31	1.090519
C13	H35	1.089436
C13	H34	1.091063
C13	H36	1.091076
C14	H38	1.091012
C14	H37	1.088225
C14	H39	1.090406
C16	C21	1.394545
C17	C23	1.386277
C17	C20	1.503632
C18	C19	1.478465
C18	C22	1.457415
C19	C26	1.392949
C19	C25	1.392744
C20	H42	1.091912
C20	H41	1.092626
C21	H43	1.076710
C21	C24	1.382840
C23	H44	1.080821
C23	C24	1.386823
C24	H45	1.081994
C25	H46	1.082500
C25	C27	1.386829
C26	C28	1.386750
C26	H47	1.082987
C27	C29	1.389039
C27	H48	1.082161
C28	H49	1.082138
C28	C29	1.388484
C29	H50	1.082106
C30	H51	1.086162
C30	H53	1.086294
C30	H52	1.084978

Solvation input


CPCM Dielectric	-0.04726740Eh
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	-1384.99836682	Eh
Nuclear Repulsion	2751.00620859	Eh
Electronic Energy	-4136.00457541	Eh
One Electron Energy	-7351.20610012	Eh
Two Electron Energy	3215.20152471	Eh
Potential Energy	-2764.21291414	Eh
Kinetic Energy	1379.21454732	Eh
Virial Ratio	2.00419356
Dispersion correction	-0.025173329	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.83185	30.54078	-1.29106
y	19.02847	-16.99575	2.03272
z	-20.08200	17.58945	-2.49255
μ [Debye]			8.80930

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99836682	Eh
Final Single Point Energy	-1385.02354015
CPCM Dielectric	-0.0472674	Eh
Nuclear Repulsion	2751.00620859	Eh
Dispersion correction	-0.025173329	Eh

Report data

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