bupirimate_CONF48_water

Title:	bupirimate_CONF48_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380689
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_CONF48_water
S	-2.210155	-0.409303	-0.116303
O	-0.650036	-0.574419	-0.610768
O	-2.883722	0.488796	-1.019428
O	-2.194146	-0.153490	1.303035
N	2.093181	2.290904	0.133720
N	-0.154849	1.602320	-0.121879
N	-2.736796	-1.924988	-0.383584
N	0.368077	3.784260	0.356033
C	2.041548	-1.409009	-0.648366
C	2.019739	-2.257636	0.625671
C	1.611804	0.007234	-0.403390
C	2.421897	-3.710964	0.398120
C	2.499221	1.054610	-0.127014
C	0.282057	0.394970	-0.362101
C	3.865331	-3.888598	-0.050553
C	0.777210	2.523975	0.125705
C	3.974076	0.811245	-0.108388
C	-1.014355	4.146259	0.588677
C	-2.167404	-2.973792	0.461998
C	-2.889852	-2.335009	-1.779519
C	-1.553454	3.717193	1.942882
H	3.043303	-1.410383	-1.080512
H	1.399146	-1.873843	-1.400430
H	1.015011	-2.226296	1.056922
H	2.682590	-1.809018	1.372929
H	2.267454	-4.264463	1.327751
H	1.748758	-4.162518	-0.337521
H	4.053507	-3.444044	-1.028706
H	4.557228	-3.429022	0.658466
H	4.127120	-4.944942	-0.124192
H	4.236062	-0.003679	0.567965
H	4.507695	1.703472	0.208929
H	4.337722	0.531997	-1.098977
H	1.077736	4.427854	0.665054
H	-1.076118	5.229167	0.490282
H	-1.631057	3.726263	-0.205199
H	-1.183884	-3.296031	0.113255
H	-2.839681	-3.827663	0.425521
H	-2.098462	-2.655308	1.497271
H	-3.538983	-3.207300	-1.795378
H	-3.367845	-1.559710	-2.369351
H	-1.936759	-2.605148	-2.238429
H	-1.547988	2.632724	2.047196
H	-2.583927	4.056267	2.057412
H	-0.970163	4.146576	2.758155

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	1.442296
S1	N7	1.626681
S1	O2	1.644910
S1	O3	1.440802
O2	C14	1.367607
N5	C16	1.336475
N5	C13	1.327130
N6	C14	1.306249
N6	C16	1.333971
N7	C19	1.462602
N7	C20	1.462935
N8	C16	1.344901
N8	H34	1.006640
N8	C18	1.447855
C9	H22	1.090993
C9	C11	1.500146
C9	H23	1.092864
C9	C10	1.530952
C10	C12	1.525016
C10	H24	1.093818
C10	H25	1.095000
C11	C13	1.400318
C11	C14	1.385738
C12	H26	1.092899
C12	C15	1.521960
C12	H27	1.094616
C13	C17	1.494915
C15	H28	1.090790
C15	H30	1.090788
C15	H29	1.092080
C17	H33	1.091551
C17	H31	1.090959
C17	H32	1.086972
C18	C21	1.519407
C18	H35	1.089122
C18	H36	1.089476
C19	H39	1.085346
C19	H37	1.092141
C19	H38	1.087374
C20	H42	1.091769
C20	H41	1.085112
C20	H40	1.087435
C21	H43	1.089488
C21	H44	1.090854
C21	H45	1.090536

Solvation input


CPCM Dielectric	-0.03164928Eh
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	-1352.85462610	Eh
Nuclear Repulsion	2069.60445373	Eh
Electronic Energy	-3422.45907983	Eh
One Electron Energy	-5964.28032243	Eh
Two Electron Energy	2541.82124260	Eh
Potential Energy	-2700.56829183	Eh
Kinetic Energy	1347.71366574	Eh
Virial Ratio	2.00381458
Dispersion correction	-0.023022507	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.93136	-14.88179	1.04957
y	-16.96319	14.94874	-2.01445
z	3.17618	-3.58113	-0.40495
μ [Debye]			5.86466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.8546261	Eh
Final Single Point Energy	-1352.8776486
CPCM Dielectric	-0.03164928	Eh
Nuclear Repulsion	2069.60445373	Eh
Dispersion correction	-0.023022507	Eh

Report data

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