bupirimate_CONF46_water

Title:	bupirimate_CONF46_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380691
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_CONF46_water
S	-1.689119	-1.350134	-0.915384
O	-0.625710	-0.967975	0.272215
O	-1.688415	-2.791152	-0.903716
O	-1.299325	-0.615178	-2.094647
N	1.898679	2.171171	-0.081197
N	-0.198213	1.251586	0.508068
N	-3.147115	-0.831054	-0.414516
N	0.284556	3.472780	0.883542
C	1.971902	-1.548584	-0.769352
C	2.273771	-2.452518	0.430156
C	1.514082	-0.169461	-0.387457
C	3.411272	-1.959672	1.313441
C	2.319730	0.978913	-0.472940
C	0.250558	0.088326	0.111695
C	3.634847	-2.859760	2.519105
C	0.660432	2.267256	0.416538
C	3.703552	0.911342	-1.033770
C	-1.079989	3.817537	1.216742
C	-3.693462	-1.479933	0.776542
C	-3.404854	0.606802	-0.468014
C	-1.937211	4.155862	0.008652
H	2.863525	-1.475851	-1.394201
H	1.224075	-2.035044	-1.399499
H	2.519981	-3.448904	0.052043
H	1.371518	-2.574080	1.035593
H	4.331570	-1.902617	0.724197
H	3.203194	-0.942113	1.657821
H	4.460480	-2.505578	3.137311
H	2.745458	-2.900640	3.150966
H	3.867194	-3.882156	2.214822
H	3.692927	0.560869	-2.066933
H	4.330461	0.220041	-0.469733
H	4.171427	1.892310	-1.012144
H	0.906762	4.232849	0.659588
H	-1.523093	2.996902	1.778202
H	-1.041094	4.670617	1.893367
H	-3.579637	-2.558258	0.725758
H	-4.758701	-1.263843	0.806982
H	-3.238544	-1.109025	1.696943
H	-2.938634	1.143412	0.359097
H	-3.069264	1.028408	-1.410162
H	-4.482393	0.742285	-0.411980
H	-2.952728	4.401452	0.321404
H	-1.993504	3.318857	-0.687840
H	-1.536170	5.016358	-0.528504

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	1.443177
S1	O3	1.441065
S1	N7	1.626673
S1	O2	1.639291
O2	C14	1.381805
N5	C16	1.337994
N5	C13	1.323717
N6	C14	1.308312
N6	C16	1.333130
N7	C20	1.461753
N7	C19	1.462244
N8	H34	1.007472
N8	C16	1.346352
N8	C18	1.446327
C9	H22	1.091200
C9	C10	1.532006
C9	H23	1.092233
C9	C11	1.502472
C10	H25	1.093340
C10	H24	1.093789
C10	C12	1.522169
C11	C13	1.405396
C11	C14	1.382787
C12	C15	1.521108
C12	H26	1.094263
C12	H27	1.094221
C13	C17	1.494677
C15	H28	1.090547
C15	H30	1.091727
C15	H29	1.091757
C17	H33	1.087048
C17	H32	1.090436
C17	H31	1.091041
C18	H36	1.089532
C18	H35	1.088586
C18	C21	1.519465
C19	H37	1.085504
C19	H38	1.087362
C19	H39	1.091632
C20	H42	1.087468
C20	H40	1.090607
C20	H41	1.085364
C21	H44	1.090343
C21	H45	1.090790
C21	H43	1.090598

Solvation input


CPCM Dielectric	-0.02961621Eh
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	-1352.85355359	Eh
Nuclear Repulsion	2085.21828657	Eh
Electronic Energy	-3438.07184016	Eh
One Electron Energy	-5995.33514680	Eh
Two Electron Energy	2557.26330664	Eh
Potential Energy	-2700.56945537	Eh
Kinetic Energy	1347.71590177	Eh
Virial Ratio	2.00381212
Dispersion correction	-0.023983215	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.31866	-8.96409	-0.64543
y	3.15112	-1.36972	1.78140
z	10.54778	-9.28790	1.25988
μ [Debye]			5.78350

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85355359	Eh
Final Single Point Energy	-1352.87753681
CPCM Dielectric	-0.02961621	Eh
Nuclear Repulsion	2085.21828657	Eh
Dispersion correction	-0.023983215	Eh

Report data

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