bupirimate_CONF20_water

Title:	bupirimate_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380706
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_CONF20_water
S	-1.572866	-1.407266	0.257889
O	-0.265613	-1.046045	-0.673542
O	-1.414974	-0.764438	1.539383
O	-1.586449	-2.845649	0.157465
N	1.867931	2.379715	-0.478970
N	-0.188655	1.221513	-0.342378
N	-2.901323	-0.850112	-0.485355
N	-0.066336	3.501405	-0.016741
C	2.577183	-1.296550	-0.912949
C	3.243726	-1.796556	0.376063
C	1.837631	-0.001439	-0.732266
C	2.278086	-2.319789	1.434833
C	2.496095	1.238808	-0.715907
C	0.466843	0.107497	-0.554036
C	1.661459	-3.664037	1.076946
C	0.548264	2.330427	-0.270377
C	3.964095	1.327158	-0.981459
C	-1.416493	3.615246	0.490755
C	-3.187253	-1.391114	-1.813403
C	-3.309024	0.540529	-0.319689
C	-1.584028	3.156940	1.929685
H	3.349113	-1.161924	-1.673953
H	1.913825	-2.065461	-1.310447
H	3.845407	-0.991161	0.805076
H	3.949901	-2.590717	0.115459
H	2.818466	-2.420212	2.379420
H	1.491787	-1.582958	1.625120
H	1.121413	-3.632652	0.131034
H	2.433276	-4.431029	0.989354
H	0.956193	-3.993435	1.840508
H	4.542689	0.790257	-0.228986
H	4.291457	2.363679	-0.983654
H	4.215555	0.885387	-1.946807
H	0.551683	4.277686	0.154447
H	-1.694306	4.664527	0.403431
H	-2.092173	3.065671	-0.162380
H	-3.017676	-2.462534	-1.852410
H	-2.598593	-0.901091	-2.591115
H	-4.241163	-1.217068	-2.017591
H	-2.831939	1.193793	-1.048136
H	-4.386773	0.577775	-0.466506
H	-3.095695	0.897787	0.681927
H	-1.329955	2.103920	2.048723
H	-2.619643	3.289175	2.245765
H	-0.954458	3.738414	2.604366

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	1.620997
S1	O4	1.441948
S1	O3	1.442354
S1	O2	1.645283
O2	C14	1.371653
N5	C16	1.336960
N5	C13	1.323782
N6	C14	1.309774
N6	C16	1.333388
N7	C20	1.458612
N7	C19	1.462242
N8	C18	1.446871
N8	H34	1.006909
N8	C16	1.346571
C9	H22	1.092304
C9	C10	1.534874
C9	H23	1.090538
C9	C11	1.502297
C10	H25	1.094207
C10	C12	1.525525
C10	H24	1.093039
C11	C14	1.386612
C11	C13	1.404299
C12	C15	1.521616
C12	H26	1.092859
C12	H27	1.094256
C13	C17	1.494439
C15	H29	1.091627
C15	H30	1.090381
C15	H28	1.089672
C17	H32	1.086990
C17	H33	1.091004
C17	H31	1.090527
C18	C21	1.519418
C18	H35	1.088943
C18	H36	1.088651
C19	H37	1.085458
C19	H39	1.087525
C19	H38	1.091549
C20	H42	1.084609
C20	H41	1.088341
C20	H40	1.088577
C21	H43	1.089759
C21	H44	1.090821
C21	H45	1.090718

Solvation input


CPCM Dielectric	-0.02944244Eh
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	-1352.85065916	Eh
Nuclear Repulsion	2123.38930901	Eh
Electronic Energy	-3476.23996816	Eh
One Electron Energy	-6071.81641801	Eh
Two Electron Energy	2595.57644985	Eh
Potential Energy	-2700.55839402	Eh
Kinetic Energy	1347.70773486	Eh
Virial Ratio	2.00381605
Dispersion correction	-0.025958235	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.13135	-6.53809	-0.40674
y	1.05273	0.84570	1.89843
z	1.92422	-3.33949	-1.41526
μ [Debye]			6.10690

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85065916	Eh
Final Single Point Energy	-1352.87661739
CPCM Dielectric	-0.02944244	Eh
Nuclear Repulsion	2123.38930901	Eh
Dispersion correction	-0.025958235	Eh

Report data

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