bupirimate_CONF1_water

Title:	bupirimate_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380726
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_CONF1_water
S	-1.624579	-1.411095	0.072766
O	-0.402338	-0.936774	-0.918357
O	-1.414291	-0.831500	1.376528
O	-1.598005	-2.842510	-0.103731
N	1.904161	2.332260	-0.335047
N	-0.212355	1.280503	-0.381366
N	-3.012012	-0.855557	-0.560010
N	0.000762	3.512248	0.140918
C	2.425974	-1.323320	-1.110934
C	3.001738	-2.019768	0.127036
C	1.760654	-0.009566	-0.816561
C	1.960659	-2.426755	1.160013
C	2.482561	1.184402	-0.653998
C	0.392929	0.157194	-0.670988
C	2.577423	-3.155825	2.344174
C	0.575484	2.337340	-0.185266
C	3.964475	1.207932	-0.844565
C	-1.359553	3.623576	0.625484
C	-3.374198	-1.361264	-1.884668
C	-3.364531	0.548612	-0.365345
C	-1.569135	3.065400	2.023004
H	3.234253	-1.162079	-1.827661
H	1.726496	-1.999695	-1.603422
H	3.747626	-1.376004	0.602949
H	3.543010	-2.909502	-0.207936
H	1.430681	-1.542103	1.523702
H	1.209385	-3.066199	0.688431
H	3.312812	-2.531168	2.854801
H	1.820853	-3.437253	3.077572
H	3.085095	-4.069129	2.028665
H	4.354589	2.213524	-0.712714
H	4.235344	0.861337	-1.843126
H	4.469271	0.551014	-0.135415
H	0.641557	4.235409	0.426117
H	-1.612360	4.682690	0.609205
H	-2.030341	3.136038	-0.080481
H	-4.432438	-1.158877	-2.030474
H	-3.231670	-2.434582	-1.953326
H	-2.815131	-0.866729	-2.681238
H	-4.442359	0.625940	-0.488348
H	-3.118006	0.881323	0.636854
H	-2.879296	1.197006	-1.093421
H	-0.938382	3.577937	2.750477
H	-1.345035	1.999923	2.067646
H	-2.607028	3.202460	2.329316

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	1.622960
S1	O3	1.442202
S1	O4	1.442500
S1	O2	1.643526
O2	C14	1.374921
N5	C13	1.324332
N5	C16	1.337102
N6	C14	1.308462
N6	C16	1.332685
N7	C20	1.460772
N7	C19	1.463433
N8	C18	1.448328
N8	H34	1.007432
N8	C16	1.348002
C9	C11	1.501751
C9	H22	1.092251
C9	C10	1.532682
C9	H23	1.090549
C10	C12	1.522014
C10	H24	1.094200
C10	H25	1.093987
C11	C14	1.385522
C11	C13	1.404684
C12	C15	1.521242
C12	H26	1.093506
C12	H27	1.093476
C13	C17	1.494302
C15	H28	1.091665
C15	H30	1.091513
C15	H29	1.090629
C17	H31	1.086641
C17	H32	1.091156
C17	H33	1.090529
C18	C21	1.519390
C18	H35	1.088990
C18	H36	1.089053
C19	H38	1.084915
C19	H37	1.087240
C19	H39	1.091625
C20	H41	1.084377
C20	H40	1.087576
C20	H42	1.089019
C21	H44	1.089704
C21	H45	1.090795
C21	H43	1.090761

Solvation input


CPCM Dielectric	-0.02949992Eh
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	-1352.85250420	Eh
Nuclear Repulsion	2111.85755972	Eh
Electronic Energy	-3464.71006392	Eh
One Electron Energy	-6048.76670934	Eh
Two Electron Energy	2584.05664542	Eh
Potential Energy	-2700.56317268	Eh
Kinetic Energy	1347.71066848	Eh
Virial Ratio	2.00381524
Dispersion correction	-0.025195153	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.17695	-7.66258	-0.48563
y	1.19506	0.64878	1.84384
z	5.05443	-6.29145	-1.23702
μ [Debye]			5.77710

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.8525042	Eh
Final Single Point Energy	-1352.87769935
CPCM Dielectric	-0.02949992	Eh
Nuclear Repulsion	2111.85755972	Eh
Dispersion correction	-0.025195153	Eh

Report data

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