bupirimate_CONF169_gas

Title:	bupirimate_CONF169_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380823
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_CONF169_gas
S	-1.966551	-1.173303	0.830665
O	-0.313276	-1.055965	0.732115
O	-2.478348	-0.155371	1.702050
O	-2.087867	-2.570486	1.132096
N	1.752976	2.280230	-0.194541
N	-0.301271	1.176506	0.206786
N	-2.503522	-0.917505	-0.684948
N	-0.213428	3.432464	-0.232034
C	2.465062	-1.342943	0.608905
C	2.520150	-2.228959	-0.636877
C	1.754153	-0.042745	0.374516
C	3.266729	-3.534975	-0.400026
C	2.400484	1.143191	0.016498
C	0.367957	0.075387	0.434289
C	3.306685	-4.423904	-1.634095
C	0.427519	2.258653	-0.067143
C	3.890293	1.194160	-0.137372
C	-1.620522	3.657497	-0.012754
C	-2.016032	-1.790815	-1.735485
C	-3.004824	0.373978	-1.112739
C	-1.864048	5.011992	0.629983
H	1.980455	-1.893603	1.418087
H	3.483002	-1.146861	0.954726
H	2.993652	-1.678013	-1.456484
H	1.500731	-2.447459	-0.968449
H	4.287738	-3.315486	-0.072684
H	2.794818	-4.075103	0.425874
H	3.847811	-5.350701	-1.443258
H	2.300464	-4.692504	-1.959573
H	3.798182	-3.921915	-2.469202
H	4.254380	0.413129	-0.805619
H	4.387518	1.050685	0.823805
H	4.188806	2.161262	-0.533042
H	0.377585	4.213250	-0.460925
H	-2.178636	3.588997	-0.953908
H	-1.994970	2.863875	0.632795
H	-1.807251	-2.784752	-1.349788
H	-1.114508	-1.394236	-2.211481
H	-2.792994	-1.886660	-2.493528
H	-2.249311	0.950652	-1.647691
H	-3.857245	0.201193	-1.771163
H	-3.344654	0.953716	-0.261959
H	-1.373519	5.077969	1.600641
H	-2.930971	5.173857	0.779463
H	-1.496572	5.829034	0.006303

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	1.434468
S1	O2	1.660361
S1	O3	1.434376
S1	N7	1.628144
O2	C14	1.353786
N5	C16	1.331740
N5	C13	1.325391
N6	C14	1.308467
N6	C16	1.333122
N7	C20	1.449909
N7	C19	1.450498
N8	C18	1.441748
N8	C16	1.347529
N8	H34	1.005641
C9	H23	1.092814
C9	C11	1.500282
C9	H22	1.092175
C9	C10	1.529716
C10	H25	1.094028
C10	C12	1.522878
C10	H24	1.095217
C11	C14	1.392504
C11	C13	1.397270
C12	H27	1.093869
C12	H26	1.094435
C12	C15	1.521420
C13	C17	1.498601
C15	H30	1.091314
C15	H28	1.090041
C15	H29	1.091129
C17	H33	1.086716
C17	H31	1.090469
C17	H32	1.091641
C18	H35	1.096337
C18	C21	1.518905
C18	H36	1.089395
C19	H38	1.093889
C19	H37	1.086399
C19	H39	1.089718
C20	H40	1.090654
C20	H41	1.090870
C20	H42	1.084162
C21	H43	1.089563
C21	H44	1.089435
C21	H45	1.091592

Total SCF energy

	Value	Units
Total Energy	-1352.83505861	Eh
Nuclear Repulsion	2061.80250561	Eh
Electronic Energy	-3414.63756422	Eh
One Electron Energy	-5947.33271739	Eh
Two Electron Energy	2532.69515317	Eh
Potential Energy	-2700.58124515	Eh
Kinetic Energy	1347.74618654	Eh
Virial Ratio	2.00377584
Dispersion correction	-0.022845917	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.15917	-13.74580	0.41336
y	-1.08502	1.99818	0.91316
z	-14.21081	12.66831	-1.54250
μ [Debye]			4.67582

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.83505861	Eh
Final Single Point Energy	-1352.85790453
Nuclear Repulsion	2061.80250561	Eh
Dispersion correction	-0.022845917	Eh

Report data

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