bupirimate_CONF354_gas

Title:	bupirimate_CONF354_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380806
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_CONF354_gas
S	-2.253121	-0.147225	0.084725
O	-0.652880	-0.515117	-0.172643
O	-2.763387	0.490751	-1.094244
O	-2.367512	0.424546	1.396713
N	2.136928	2.395347	-0.302759
N	-0.121179	1.700977	-0.194297
N	-2.814932	-1.684010	0.133914
N	0.432146	3.921178	-0.228864
C	2.021660	-1.385046	-0.324319
C	2.111351	-1.987975	1.078544
C	1.616080	0.059049	-0.319044
C	2.487405	-3.463617	1.066217
C	2.518495	1.127417	-0.341283
C	0.288332	0.463163	-0.230454
C	2.580580	-4.061034	2.462459
C	0.826884	2.635882	-0.239166
C	3.995906	0.884197	-0.413657
C	-0.943584	4.339595	-0.082942
C	-2.854405	-2.423677	-1.117306
C	-2.481111	-2.482794	1.301724
C	-1.467652	4.250111	1.343216
H	2.986998	-1.496203	-0.824370
H	1.316806	-1.969241	-0.921690
H	1.153307	-1.858390	1.590818
H	2.842907	-1.426845	1.669153
H	1.750438	-4.019277	0.477599
H	3.442449	-3.592104	0.547598
H	1.631077	-3.975532	2.993587
H	2.846153	-5.117827	2.430630
H	3.335794	-3.550056	3.061582
H	4.332894	0.216790	0.380482
H	4.530442	1.826355	-0.327835
H	4.271486	0.419157	-1.362026
H	1.169581	4.601327	-0.181565
H	-1.005007	5.366271	-0.446704
H	-1.565809	3.732550	-0.741270
H	-1.884974	-2.861006	-1.373879
H	-3.183457	-1.784818	-1.931016
H	-3.579931	-3.228906	-1.009945
H	-1.479688	-2.919879	1.237443
H	-2.552837	-1.887801	2.207040
H	-3.207234	-3.291384	1.375353
H	-2.491877	4.621211	1.392332
H	-0.861875	4.844954	2.027704
H	-1.473542	3.217808	1.688970

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	1.435730
S1	N7	1.636997
S1	O2	1.662033
S1	O3	1.434347
O2	C14	1.358769
N5	C16	1.333460
N5	C13	1.324660
N6	C14	1.304297
N6	C16	1.332248
N7	C20	1.453710
N7	C19	1.454035
N8	H34	1.004316
N8	C16	1.344585
N8	C18	1.445337
C9	C11	1.499978
C9	C10	1.529573
C9	H23	1.093140
C9	H22	1.092833
C10	H25	1.094925
C10	H24	1.094105
C10	C12	1.522855
C11	C13	1.398663
C11	C14	1.390709
C12	H27	1.094342
C12	H26	1.094692
C12	C15	1.521539
C13	C17	1.499045
C15	H30	1.091052
C15	H29	1.090116
C15	H28	1.091313
C17	H32	1.086626
C17	H33	1.091609
C17	H31	1.090711
C18	C21	1.522032
C18	H35	1.090944
C18	H36	1.090442
C19	H37	1.094021
C19	H38	1.085606
C19	H39	1.089178
C20	H41	1.085706
C20	H40	1.094543
C20	H42	1.089263
C21	H44	1.090563
C21	H43	1.090488
C21	H45	1.088683

Total SCF energy

	Value	Units
Total Energy	-1352.83756929	Eh
Nuclear Repulsion	2062.70634299	Eh
Electronic Energy	-3415.54391228	Eh
One Electron Energy	-5949.56285946	Eh
Two Electron Energy	2534.01894719	Eh
Potential Energy	-2700.58308521	Eh
Kinetic Energy	1347.74551592	Eh
Virial Ratio	2.00377820
Dispersion correction	-0.022240100	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.60484	-13.08376	0.52108
y	-16.89130	15.61877	-1.27253
z	8.75755	-8.76334	-0.00578
μ [Debye]			3.49522

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.83756929	Eh
Final Single Point Energy	-1352.85980939
Nuclear Repulsion	2062.70634299	Eh
Dispersion correction	-0.022240100	Eh

Report data

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