bupirimate_CONF100_gas

Title:	bupirimate_CONF100_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380839
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_CONF100_gas
S	-1.488602	-1.488715	0.345275
O	-0.260263	-0.980177	-0.638174
O	-1.213917	-1.041150	1.682421
O	-1.562708	-2.876463	-0.013784
N	1.909545	2.389519	-0.185685
N	-0.152125	1.234728	-0.052997
N	-2.842370	-0.766634	-0.200351
N	0.049720	3.453538	0.565437
C	2.553882	-1.225302	-1.025338
C	3.286579	-1.860289	0.165851
C	1.841649	0.050356	-0.673389
C	2.376640	-2.462541	1.232166
C	2.511707	1.277990	-0.569618
C	0.478592	0.141736	-0.418736
C	1.696770	-3.751522	0.792143
C	0.608420	2.318468	0.096271
C	3.964961	1.401367	-0.911911
C	-1.349776	3.643342	0.838681
C	-3.250721	-1.042280	-1.565981
C	-3.271703	0.512387	0.328801
C	-2.167838	4.012960	-0.391607
H	3.282683	-1.020047	-1.813835
H	1.856933	-1.945087	-1.455296
H	3.934765	-1.111306	0.629377
H	3.954591	-2.640182	-0.213461
H	2.976838	-2.666493	2.122698
H	1.629715	-1.729826	1.548703
H	1.084268	-3.616491	-0.097907
H	2.436602	-4.523349	0.571294
H	1.038605	-4.135809	1.570579
H	4.583938	0.756570	-0.287956
H	4.290199	2.429458	-0.777839
H	4.148893	1.110018	-1.947637
H	0.664476	4.248339	0.575522
H	-1.738626	2.735514	1.298002
H	-1.435242	4.428438	1.591838
H	-4.330564	-0.913386	-1.631121
H	-3.022051	-2.067629	-1.841134
H	-2.775385	-0.363415	-2.279414
H	-2.910521	0.648722	1.342425
H	-2.922396	1.342628	-0.284638
H	-4.361996	0.516268	0.350445
H	-1.836964	4.961487	-0.815506
H	-3.224718	4.111381	-0.139584
H	-2.072394	3.251343	-1.165408

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	1.628434
S1	O4	1.435360
S1	O3	1.436567
S1	O2	1.653662
O2	C14	1.361157
N5	C13	1.321174
N5	C16	1.333219
N6	C14	1.313849
N6	C16	1.332367
N7	C20	1.449215
N7	C19	1.451784
N8	C18	1.438498
N8	H34	1.004856
N8	C16	1.349313
C9	C10	1.535899
C9	H23	1.090272
C9	C11	1.502813
C9	H22	1.093164
C10	H24	1.093607
C10	H25	1.094692
C10	C12	1.525688
C11	C14	1.389648
C11	C13	1.402438
C12	C15	1.522273
C12	H26	1.093106
C12	H27	1.093144
C13	C17	1.498110
C15	H29	1.091715
C15	H30	1.089413
C15	H28	1.088844
C17	H32	1.086612
C17	H33	1.091533
C17	H31	1.090053
C18	H36	1.091295
C18	H35	1.089189
C18	C21	1.522975
C19	H38	1.085974
C19	H37	1.089458
C19	H39	1.093521
C20	H40	1.084654
C20	H42	1.090515
C20	H41	1.089781
C21	H43	1.090354
C21	H45	1.089926
C21	H44	1.090962

Total SCF energy

	Value	Units
Total Energy	-1352.83313881	Eh
Nuclear Repulsion	2116.65768474	Eh
Electronic Energy	-3469.49082355	Eh
One Electron Energy	-6057.36537031	Eh
Two Electron Energy	2587.87454675	Eh
Potential Energy	-2700.57079202	Eh
Kinetic Energy	1347.73765321	Eh
Virial Ratio	2.00378077
Dispersion correction	-0.025643600	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.49653	-4.95201	-0.45548
y	3.40732	-1.85679	1.55053
z	-3.01306	2.20728	-0.80578
μ [Debye]			4.58997

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.83313881	Eh
Final Single Point Energy	-1352.85878241
Nuclear Repulsion	2116.65768474	Eh
Dispersion correction	-0.025643600	Eh

Report data

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