bupirimate_CONF81_gas

Title:	bupirimate_CONF81_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380782
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_CONF81_gas
S	-1.723549	-1.368459	-0.722414
O	-0.635844	-0.752816	0.354638
O	-1.766279	-2.759352	-0.371531
O	-1.343015	-0.904000	-2.028596
N	1.845304	2.302575	-0.553779
N	-0.304297	1.471888	-0.012145
N	-3.156698	-0.697501	-0.313796
N	0.072946	3.719661	-0.334768
C	2.049803	-1.453918	-0.270891
C	2.488618	-1.900092	1.124571
C	1.523657	-0.049903	-0.296540
C	3.050171	-3.315159	1.140250
C	2.325412	1.071547	-0.554795
C	0.204654	0.263128	-0.015627
C	3.486580	-3.759576	2.528429
C	0.545296	2.456859	-0.296336
C	3.784281	0.925317	-0.860329
C	-1.278295	4.098963	-0.008185
C	-3.439477	0.662957	-0.741868
C	-3.706966	-1.050774	0.984471
C	-1.585812	4.081422	1.483290
H	2.892437	-1.541258	-0.961056
H	1.295766	-2.148043	-0.647199
H	1.634816	-1.837074	1.805006
H	3.238395	-1.203179	1.514821
H	2.295446	-4.006089	0.753640
H	3.898559	-3.378315	0.451494
H	3.883213	-4.774922	2.518144
H	4.264429	-3.106449	2.927808
H	2.651065	-3.740329	3.229791
H	3.932446	0.412871	-1.812783
H	4.298192	0.338160	-0.098455
H	4.251121	1.904557	-0.923622
H	0.766396	4.430724	-0.483369
H	-1.435483	5.100654	-0.410492
H	-1.970251	3.443091	-0.539335
H	-3.046654	0.840766	-1.737917
H	-3.020182	1.404506	-0.059059
H	-4.522357	0.778045	-0.778745
H	-3.278368	-0.450313	1.791962
H	-4.781430	-0.874520	0.953474
H	-3.548408	-2.103565	1.197794
H	-1.472491	3.077641	1.890263
H	-2.610962	4.406695	1.665646
H	-0.920517	4.749323	2.031204

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	N7	1.634341
S1	O3	1.435106
S1	O4	1.437581
S1	O2	1.649897
O2	C14	1.369553
N5	C13	1.321338
N5	C16	1.334204
N6	C14	1.311543
N6	C16	1.331443
N7	C20	1.453648
N7	C19	1.453979
N8	C18	1.440965
N8	H34	1.004274
N8	C16	1.348800
C9	C11	1.499582
C9	C10	1.529361
C9	H23	1.091782
C9	H22	1.092698
C10	C12	1.522499
C10	H24	1.093591
C10	H25	1.095513
C11	C14	1.384438
C11	C13	1.402554
C12	C15	1.521512
C12	H27	1.094594
C12	H26	1.093829
C13	C17	1.497676
C15	H29	1.091388
C15	H28	1.090115
C15	H30	1.091038
C17	H33	1.086672
C17	H31	1.091660
C17	H32	1.090555
C18	C21	1.522948
C18	H35	1.090845
C18	H36	1.091371
C19	H37	1.085375
C19	H39	1.089603
C19	H38	1.091756
C20	H42	1.085825
C20	H41	1.089265
C20	H40	1.093751
C21	H43	1.089057
C21	H44	1.090866
C21	H45	1.090376

Total SCF energy

	Value	Units
Total Energy	-1352.83633752	Eh
Nuclear Repulsion	2063.54319957	Eh
Electronic Energy	-3416.37953709	Eh
One Electron Energy	-5951.05070097	Eh
Two Electron Energy	2534.67116388	Eh
Potential Energy	-2700.57960879	Eh
Kinetic Energy	1347.74327127	Eh
Virial Ratio	2.00377896
Dispersion correction	-0.022760973	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.18007	-9.52886	-0.34879
y	1.14338	0.23837	1.38175
z	13.94051	-13.20443	0.73608
μ [Debye]			4.07695

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.83633752	Eh
Final Single Point Energy	-1352.8590985
Nuclear Repulsion	2063.54319957	Eh
Dispersion correction	-0.022760973	Eh

Report data

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