bupirimate_CONF168_octanol

Title:	bupirimate_CONF168_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380765
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H24N4O3S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
bupirimate_CONF168_octanol
S	-1.890430	-1.072158	0.949506
O	-0.330534	-0.968451	0.424534
O	-2.149894	-0.017936	1.892729
O	-1.930753	-2.453733	1.354370
N	1.893310	2.379157	0.097316
N	-0.218436	1.312970	0.168992
N	-2.833198	-0.897064	-0.356972
N	-0.028715	3.602096	-0.000084
C	2.433530	-1.334622	0.533225
C	2.572623	-2.075729	-0.798228
C	1.783711	0.009809	0.389822
C	3.209252	-3.449969	-0.642913
C	2.493401	1.205512	0.235706
C	0.404715	0.175308	0.333814
C	3.333305	-4.192979	-1.964013
C	0.557603	2.397083	0.088147
C	3.989235	1.217542	0.239525
C	-1.450563	3.846598	-0.027981
C	-2.696332	-1.893507	-1.413946
C	-3.195140	0.436429	-0.819076
C	-2.017418	3.963923	-1.433506
H	1.863465	-1.952824	1.231142
H	3.421353	-1.219248	0.984643
H	3.168347	-1.471695	-1.491001
H	1.586061	-2.182007	-1.260122
H	4.198915	-3.343943	-0.187502
H	2.615384	-4.046215	0.056858
H	3.789590	-5.175011	-1.830319
H	2.356002	-4.346610	-2.426281
H	3.949175	-3.639916	-2.676233
H	4.399887	0.528518	-0.499798
H	4.383099	0.914407	1.211777
H	4.360980	2.216511	0.022288
H	0.593757	4.385865	-0.109298
H	-1.951240	3.050353	0.520960
H	-1.637852	4.770281	0.521827
H	-2.563363	-2.890270	-1.003358
H	-1.866876	-1.668191	-2.088301
H	-3.619590	-1.896513	-1.990199
H	-4.124234	0.342273	-1.378924
H	-3.376212	1.103769	0.016880
H	-2.433885	0.867994	-1.468701
H	-1.565981	4.798652	-1.972185
H	-3.094232	4.136202	-1.396780
H	-1.841089	3.057324	-2.013026

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	O4	1.440240
S1	O2	1.649129
S1	O3	1.438185
S1	N7	1.620603
O2	C14	1.362720
N5	C13	1.325407
N5	C16	1.335859
N6	C14	1.307577
N6	C16	1.335692
N7	C20	1.456965
N7	C19	1.459049
N8	C18	1.442987
N8	H34	1.006823
N8	C16	1.342985
C9	C11	1.500108
C9	H23	1.092192
C9	H22	1.092811
C9	C10	1.530148
C10	H25	1.094507
C10	C12	1.522483
C10	H24	1.095298
C11	C14	1.390020
C11	C13	1.398970
C12	H27	1.094472
C12	H26	1.094565
C12	C15	1.520776
C13	C17	1.495887
C15	H30	1.091985
C15	H28	1.091081
C15	H29	1.091978
C17	H32	1.091922
C17	H33	1.087808
C17	H31	1.090866
C18	C21	1.520063
C18	H36	1.091126
C18	H35	1.089045
C19	H38	1.092483
C19	H37	1.086186
C19	H39	1.088339
C20	H42	1.089849
C20	H40	1.088812
C20	H41	1.084874
C21	H45	1.090347
C21	H44	1.091127
C21	H43	1.091212

Solvation input


CPCM Dielectric	-0.02592505Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1352.85898527	Eh
Nuclear Repulsion	2059.97245524	Eh
Electronic Energy	-3412.83144050	Eh
One Electron Energy	-5944.46069435	Eh
Two Electron Energy	2531.62925384	Eh
Potential Energy	-2700.57475625	Eh
Kinetic Energy	1347.71577098	Eh
Virial Ratio	2.00381625
Dispersion correction	-0.022771761	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.66900	-11.57099	0.09801
y	-3.43085	4.52459	1.09374
z	-18.37582	16.08530	-2.29052
μ [Debye]			6.45654

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85898527	Eh
Final Single Point Energy	-1352.88175703
CPCM Dielectric	-0.02592505	Eh
Nuclear Repulsion	2059.97245524	Eh
Dispersion correction	-0.022771761	Eh

Report data

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