bupirimate_CONF99_water

Title:	bupirimate_CONF99_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380675
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_CONF99_water
S	-1.547660	-1.509686	0.003907
O	-0.265621	-0.868302	0.807222
O	-1.581480	-2.837276	0.566426
O	-1.345610	-1.315166	-1.410789
N	1.888395	2.335463	-0.372384
N	-0.176093	1.200593	-0.175324
N	-2.890330	-0.736860	0.486037
N	-0.021695	3.265093	-1.200512
C	2.571801	-1.086846	1.060327
C	3.282094	-1.885925	-0.040521
C	1.847844	0.120798	0.535153
C	2.348068	-2.590095	-1.019366
C	2.514905	1.299508	0.163979
C	0.475294	0.189794	0.344738
C	1.639928	-3.795078	-0.418412
C	0.568941	2.238785	-0.559926
C	3.990849	1.448581	0.345589
C	-1.450450	3.467511	-1.277857
C	-3.316234	0.483825	-0.187393
C	-3.167311	-0.745628	1.920864
C	-2.062183	4.022948	-0.002531
H	1.887392	-1.737055	1.605418
H	3.315840	-0.770282	1.794772
H	3.928265	-2.629812	0.435273
H	3.950337	-1.220759	-0.592873
H	1.614207	-1.881066	-1.414382
H	2.930361	-2.919041	-1.883708
H	1.063575	-3.537509	0.469349
H	0.949543	-4.246552	-1.131766
H	2.361117	-4.561589	-0.128242
H	4.341061	1.006625	1.277231
H	4.269793	2.499582	0.331662
H	4.530438	0.955611	-0.465479
H	0.561693	4.075131	-1.334385
H	-1.631406	4.155788	-2.102606
H	-1.925759	2.528190	-1.554341
H	-2.858175	1.368828	0.249598
H	-4.396573	0.552542	-0.075140
H	-3.094265	0.446150	-1.248225
H	-2.613844	0.034338	2.447220
H	-4.231363	-0.564509	2.054138
H	-2.940578	-1.709974	2.365211
H	-3.141209	4.133813	-0.116641
H	-1.649690	5.004373	0.234714
H	-1.880040	3.367176	0.849710

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	O3	1.442244
S1	N7	1.622489
S1	O4	1.442230
S1	O2	1.643263
O2	C14	1.372011
N5	C13	1.324161
N5	C16	1.336218
N6	C14	1.310147
N6	C16	1.334480
N7	C19	1.457729
N7	C20	1.461343
N8	C18	1.445094
N8	H34	1.007187
N8	C16	1.346295
C9	C11	1.502773
C9	H23	1.092344
C9	C10	1.534572
C9	H22	1.090097
C10	H24	1.094205
C10	C12	1.525253
C10	H25	1.092743
C11	C14	1.387412
C11	C13	1.404314
C12	C15	1.521378
C12	H27	1.092867
C12	H26	1.094217
C13	C17	1.494529
C15	H30	1.091719
C15	H28	1.089332
C15	H29	1.090566
C17	H32	1.087477
C17	H31	1.089004
C17	H33	1.091791
C18	H35	1.089349
C18	H36	1.088433
C18	C21	1.519600
C19	H38	1.088327
C19	H39	1.084460
C19	H37	1.088122
C20	H42	1.085733
C20	H41	1.087554
C20	H40	1.091661
C21	H43	1.090692
C21	H45	1.090655
C21	H44	1.090702

Solvation input


CPCM Dielectric	-0.03085655Eh
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	-1352.85118461	Eh
Nuclear Repulsion	2117.80719500	Eh
Electronic Energy	-3470.65837961	Eh
One Electron Energy	-6060.60614024	Eh
Two Electron Energy	2589.94776063	Eh
Potential Energy	-2700.56239018	Eh
Kinetic Energy	1347.71120557	Eh
Virial Ratio	2.00381386
Dispersion correction	-0.025706183	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.07957	-5.53976	-0.46019
y	4.17993	-1.65727	2.52266
z	2.33600	-1.28789	1.04811
μ [Debye]			7.04135

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85118461	Eh
Final Single Point Energy	-1352.87689079
CPCM Dielectric	-0.03085655	Eh
Nuclear Repulsion	2117.807195	Eh
Dispersion correction	-0.025706183	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License