bupirimate_CONF74_gas

Title:	bupirimate_CONF74_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380786
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_CONF74_gas
S	-1.698068	-1.441282	0.715691
O	-0.494963	-0.890135	-0.267570
O	-1.497258	-0.853931	2.012531
O	-1.672844	-2.858324	0.489425
N	1.800990	2.289950	0.705172
N	-0.211943	1.360153	-0.120167
N	-3.076386	-0.846337	0.068297
N	0.109428	3.636786	-0.021310
C	2.065568	-1.466985	0.911471
C	2.956928	-2.015877	-0.207660
C	1.534654	-0.085727	0.655635
C	2.243939	-2.231480	-1.535786
C	2.269868	1.076996	0.937950
C	0.284314	0.168773	0.116552
C	3.164207	-2.830600	-2.589707
C	0.574689	2.387942	0.189323
C	3.634305	1.001431	1.550989
C	-1.138177	3.942436	-0.675151
C	-3.438372	-1.319808	-1.258007
C	-3.418645	0.543635	0.326837
C	-1.122097	3.719489	-2.181292
H	1.243981	-2.164740	1.079197
H	2.634005	-1.462062	1.844558
H	3.378913	-2.967402	0.130592
H	3.811414	-1.349295	-0.363410
H	1.378842	-2.881767	-1.382692
H	1.846811	-1.281049	-1.901606
H	2.645624	-2.977550	-3.537231
H	4.021603	-2.182863	-2.781432
H	3.552104	-3.800568	-2.273864
H	4.308928	0.379014	0.962942
H	3.587338	0.563844	2.550077
H	4.059971	1.997763	1.633283
H	0.769937	4.373108	0.153159
H	-1.932289	3.349103	-0.219378
H	-1.368717	4.985181	-0.453159
H	-4.506812	-1.156403	-1.392520
H	-3.249721	-2.384903	-1.352282
H	-2.901434	-0.786420	-2.047563
H	-3.177205	0.814209	1.349951
H	-2.903220	1.227087	-0.350911
H	-4.495067	0.647244	0.193915
H	-0.351937	4.323640	-2.661313
H	-2.083049	3.993560	-2.618516
H	-0.931330	2.673267	-2.415609

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	1.634882
S1	O3	1.437741
S1	O4	1.435214
S1	O2	1.648644
O2	C14	1.369711
N5	C13	1.321094
N5	C16	1.333985
N6	C14	1.312133
N6	C16	1.330761
N7	C20	1.454650
N7	C19	1.454060
N8	C18	1.441336
N8	H34	1.004431
N8	C16	1.349239
C9	H23	1.092610
C9	H22	1.090871
C9	C10	1.532403
C9	C11	1.501731
C10	H25	1.094868
C10	H24	1.094480
C10	C12	1.522746
C11	C14	1.385183
C11	C13	1.404338
C12	H26	1.093025
C12	C15	1.522034
C12	H27	1.093094
C13	C17	1.497737
C15	H29	1.091535
C15	H30	1.091356
C15	H28	1.090103
C17	H33	1.086573
C17	H32	1.091726
C17	H31	1.090100
C18	H36	1.090755
C18	C21	1.522637
C18	H35	1.091049
C19	H38	1.085774
C19	H37	1.089201
C19	H39	1.093711
C20	H40	1.085480
C20	H42	1.089535
C20	H41	1.091839
C21	H43	1.090213
C21	H45	1.088980
C21	H44	1.090738

Total SCF energy

	Value	Units
Total Energy	-1352.83500138	Eh
Nuclear Repulsion	2090.99799776	Eh
Electronic Energy	-3443.83299914	Eh
One Electron Energy	-6005.96775520	Eh
Two Electron Energy	2562.13475606	Eh
Potential Energy	-2700.57649247	Eh
Kinetic Energy	1347.74149109	Eh
Virial Ratio	2.00377929
Dispersion correction	-0.023766989	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.28503	-9.56355	-0.27852
y	3.05299	-1.72886	1.32413
z	-15.31527	14.41167	-0.90359
μ [Debye]			4.13570

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.83500138	Eh
Final Single Point Energy	-1352.85876837
Nuclear Repulsion	2090.99799776	Eh
Dispersion correction	-0.023766989	Eh

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