bupirimate_CONF133_water

Title:	bupirimate_CONF133_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380721
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_CONF133_water
S	-1.722548	-1.486465	0.102122
O	-0.581257	-0.794565	-0.848385
O	-1.216935	-1.528411	1.454435
O	-1.974915	-2.702391	-0.630258
N	1.697990	2.306533	0.390924
N	-0.398094	1.382401	-0.191497
N	-3.051926	-0.560334	0.067749
N	-0.196320	3.587624	0.459198
C	2.208690	-1.335473	-0.449823
C	2.318041	-2.159611	0.835930
C	1.560661	0.000119	-0.230512
C	2.943459	-3.534603	0.629235
C	2.278774	1.137060	0.177550
C	0.207460	0.235995	-0.381881
C	4.392478	-3.494563	0.165063
C	0.376499	2.393116	0.200769
C	3.757822	1.070421	0.375033
C	-1.493170	3.979200	-0.053505
C	-3.536390	-0.159491	-1.249923
C	-3.274730	0.425493	1.121111
C	-1.470130	4.391174	-1.516026
H	3.200922	-1.180877	-0.878247
H	1.653073	-1.908342	-1.194841
H	1.320810	-2.281262	1.263086
H	2.898291	-1.605510	1.580938
H	2.885698	-4.084767	1.571783
H	2.343115	-4.101660	-0.088838
H	4.496708	-3.058378	-0.829247
H	5.009892	-2.907505	0.848212
H	4.817707	-4.497912	0.119392
H	4.034667	0.277713	1.070597
H	4.138067	2.012925	0.760398
H	4.266598	0.857768	-0.567140
H	0.460900	4.338577	0.602983
H	-2.195515	3.162164	0.095757
H	-1.847748	4.806565	0.560272
H	-3.405651	-0.952662	-1.981197
H	-3.035943	0.742965	-1.604093
H	-4.602606	0.038875	-1.170096
H	-4.338058	0.655269	1.119558
H	-3.027588	0.021715	2.097325
H	-2.714861	1.343347	0.954355
H	-0.796901	5.234740	-1.675763
H	-2.466565	4.694113	-1.839342
H	-1.144913	3.571341	-2.157603

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	1.620539
S1	O3	1.444353
S1	O2	1.638516
S1	O4	1.441716
O2	C14	1.379041
N5	C13	1.323067
N5	C16	1.337907
N6	C14	1.310415
N6	C16	1.332446
N7	C20	1.459818
N7	C19	1.460014
N8	C18	1.448453
N8	H34	1.008237
N8	C16	1.349725
C9	C11	1.500615
C9	H22	1.091774
C9	H23	1.091760
C9	C10	1.531118
C10	C12	1.524622
C10	H24	1.091664
C10	H25	1.094877
C11	C14	1.381920
C11	C13	1.405288
C12	H26	1.092892
C12	C15	1.522076
C12	H27	1.094347
C13	C17	1.493661
C15	H28	1.090767
C15	H30	1.090695
C15	H29	1.092030
C17	H31	1.090339
C17	H32	1.086925
C17	H33	1.091680
C18	H36	1.089486
C18	H35	1.087711
C18	C21	1.519612
C19	H38	1.091013
C19	H37	1.086727
C19	H39	1.087446
C20	H41	1.084947
C20	H40	1.087872
C20	H42	1.087988
C21	H45	1.090648
C21	H44	1.090499
C21	H43	1.091035

Solvation input


CPCM Dielectric	-0.03003238Eh
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	-1352.85185937	Eh
Nuclear Repulsion	2077.94127003	Eh
Electronic Energy	-3430.79312940	Eh
One Electron Energy	-5980.59293394	Eh
Two Electron Energy	2549.79980454	Eh
Potential Energy	-2700.56976211	Eh
Kinetic Energy	1347.71790274	Eh
Virial Ratio	2.00380937
Dispersion correction	-0.023916366	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.72845	-12.05449	-0.32604
y	4.39025	-1.71246	2.67779
z	-1.76993	1.24253	-0.52740
μ [Debye]			6.98648

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85185937	Eh
Final Single Point Energy	-1352.87577574
CPCM Dielectric	-0.03003238	Eh
Nuclear Repulsion	2077.94127003	Eh
Dispersion correction	-0.023916366	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License