bupirimate_CONF30_water

Title:	bupirimate_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380701
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_CONF30_water
S	-1.679959	-1.303164	0.207955
O	-0.572717	-0.776650	-0.881908
O	-1.398060	-0.662766	1.471019
O	-1.600127	-2.736909	0.078397
N	1.890585	2.341326	-0.123234
N	-0.263719	1.458369	-0.537655
N	-3.129543	-0.815219	-0.339876
N	0.058016	3.715126	-0.234333
C	2.174946	-1.409646	-0.436865
C	2.191173	-2.052043	0.953267
C	1.619948	-0.016749	-0.420697
C	2.652203	-3.504648	0.943916
C	2.406709	1.124211	-0.191880
C	0.277601	0.268596	-0.582470
C	4.079005	-3.696073	0.450449
C	0.568992	2.468239	-0.288533
C	3.884631	1.000670	-0.012491
C	-1.356150	3.972390	-0.052474
C	-3.484381	0.592338	-0.158703
C	-3.545371	-1.359177	-1.632965
C	-1.865437	3.638662	1.339715
H	3.185422	-1.390204	-0.848589
H	1.593839	-2.039064	-1.114088
H	1.189092	-1.999644	1.386306
H	2.834829	-1.468096	1.619189
H	2.566814	-3.902423	1.958176
H	1.967485	-4.095556	0.327841
H	4.779718	-3.081932	1.020161
H	4.394666	-4.734816	0.554287
H	4.190325	-3.430973	-0.601920
H	4.132486	0.304273	0.789635
H	4.328251	1.964816	0.222024
H	4.355939	0.619658	-0.920398
H	0.691331	4.419681	0.108780
H	-1.516074	5.028773	-0.263428
H	-1.917941	3.419681	-0.804198
H	-4.558048	0.671128	-0.312164
H	-2.977130	1.244460	-0.869691
H	-3.270412	0.920860	0.852810
H	-3.045187	-0.867961	-2.469918
H	-3.371824	-2.429526	-1.685416
H	-4.615865	-1.194603	-1.727371
H	-2.937937	3.825890	1.405435
H	-1.372584	4.251181	2.095820
H	-1.693119	2.590974	1.587220

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	1.624655
S1	O3	1.443921
S1	O4	1.441799
S1	O2	1.640428
O2	C14	1.380305
N5	C13	1.323807
N5	C16	1.337923
N6	C14	1.307897
N6	C16	1.332406
N7	C19	1.462857
N7	C20	1.463175
N8	C18	1.448835
N8	C16	1.348615
N8	H34	1.007577
C9	C11	1.499482
C9	H22	1.091309
C9	H23	1.092009
C9	C10	1.531471
C10	C12	1.524040
C10	H24	1.092902
C10	H25	1.094870
C11	C14	1.381842
C11	C13	1.404685
C12	H26	1.092813
C12	C15	1.521814
C12	H27	1.094331
C13	C17	1.493886
C15	H30	1.090940
C15	H29	1.090601
C15	H28	1.092126
C17	H31	1.090783
C17	H32	1.086910
C17	H33	1.091603
C18	C21	1.519519
C18	H35	1.089047
C18	H36	1.089121
C19	H39	1.084835
C19	H37	1.087437
C19	H38	1.089987
C20	H41	1.085595
C20	H42	1.087177
C20	H40	1.091773
C21	H45	1.090230
C21	H43	1.090701
C21	H44	1.090770

Solvation input


CPCM Dielectric	-0.02951602Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1352.85325678	Eh
Nuclear Repulsion	2087.53128892	Eh
Electronic Energy	-3440.38454570	Eh
One Electron Energy	-6000.08603487	Eh
Two Electron Energy	2559.70148916	Eh
Potential Energy	-2700.57016209	Eh
Kinetic Energy	1347.71690531	Eh
Virial Ratio	2.00381115
Dispersion correction	-0.024436522	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.85915	-9.47452	-0.61537
y	-1.00431	2.69262	1.68832
z	2.07221	-3.11316	-1.04095
μ [Debye]			5.27855

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85325678	Eh
Final Single Point Energy	-1352.87769331
CPCM Dielectric	-0.02951602	Eh
Nuclear Repulsion	2087.53128892	Eh
Dispersion correction	-0.024436522	Eh

Report data

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