ethofumesate_CONF24_water

Title:	ethofumesate_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367878
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H18O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
ethofumesate_CONF24_water
S	3.632664	-0.050689	0.796988
O	-2.558376	0.868278	-0.690203
O	-3.321587	-0.467199	1.030838
O	2.871545	0.236809	-0.607205
O	2.937077	-1.103707	1.509869
O	5.009058	-0.246284	0.397113
C	-1.878216	-1.408061	-0.667370
C	-3.037451	-0.437786	-0.318839
C	-0.711125	-0.460363	-0.616882
C	-2.067914	-1.906954	-2.103622
C	-1.745401	-2.590390	0.280313
C	-1.203649	0.834493	-0.667152
C	0.646795	-0.692055	-0.584216
C	-0.376740	1.939530	-0.700129
C	1.485996	0.417726	-0.601457
C	0.995899	1.711651	-0.667179
C	-4.618816	-0.026420	1.419651
C	-4.796213	1.477727	1.429819
C	3.464820	1.472223	1.676251
H	-3.936925	-0.622682	-0.916044
H	-2.196656	-1.084467	-2.808796
H	-1.200698	-2.486333	-2.421467
H	-2.947168	-2.549991	-2.172646
H	-2.656734	-3.189518	0.294613
H	-0.936235	-3.239029	-0.058307
H	-1.516156	-2.287123	1.300458
H	1.046627	-1.697960	-0.563921
H	-0.768894	2.946441	-0.747123
H	1.682155	2.548439	-0.689927
H	-5.374619	-0.492786	0.777919
H	-4.764231	-0.419623	2.426379
H	-4.019588	1.967892	2.017809
H	-4.798870	1.908731	0.429250
H	-5.756987	1.715304	1.888443
H	2.419443	1.656128	1.913238
H	4.033134	1.374615	2.601217
H	3.873086	2.284352	1.079053

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	O6	1.446588
S1	O5	1.449444
S1	O4	1.622873
S1	C19	1.766504
O2	C12	1.355344
O2	C8	1.439871
O3	C8	1.379575
O3	C17	1.424172
O4	C15	1.397322
C7	C11	1.521067
C7	C10	1.532220
C7	C8	1.551365
C7	C9	1.504255
C8	H20	1.095397
C9	C12	1.386275
C9	C13	1.377931
C10	H21	1.091022
C10	H23	1.091489
C10	H22	1.090307
C11	H26	1.088678
C11	H24	1.090728
C11	H25	1.090938
C12	C14	1.380570
C13	C15	1.391463
C13	H27	1.082646
C14	C16	1.391816
C14	H28	1.081602
C15	C16	1.385192
C16	H29	1.082441
C17	C18	1.514606
C17	H31	1.090530
C17	H30	1.095699
C18	H34	1.090810
C18	H32	1.090477
C18	H33	1.089454
C19	H37	1.087603
C19	H36	1.089986
C19	H35	1.087565

Solvation input


CPCM Dielectric	-0.03848160Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1280.64925188	Eh
Nuclear Repulsion	1701.89343913	Eh
Electronic Energy	-2982.54269101	Eh
One Electron Energy	-5135.93998696	Eh
Two Electron Energy	2153.39729595	Eh
Potential Energy	-2556.56378443	Eh
Kinetic Energy	1275.91453255	Eh
Virial Ratio	2.00371084
Dispersion correction	-0.018568689	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.20036	23.72616	-2.47420
y	-0.93970	2.39845	1.45874
z	2.26654	-2.11913	0.14741
μ [Debye]			7.31019

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1280.64925188	Eh
Final Single Point Energy	-1280.66782057
CPCM Dielectric	-0.0384816	Eh
Nuclear Repulsion	1701.89343913	Eh
Dispersion correction	-0.018568689	Eh

Report data

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