ethofumesate_CONF39_water

Title:	ethofumesate_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367875
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_CONF39_water
S	3.904717	-0.240720	0.119323
O	-2.279727	1.170690	-0.844770
O	-3.698546	0.140655	0.640661
O	2.764682	0.357674	1.110386
O	5.048121	-0.420469	0.986529
O	3.363418	-1.380123	-0.594081
C	-1.838507	-1.102709	-0.285182
C	-2.958068	-0.053396	-0.508600
C	-0.674709	-0.198839	0.016986
C	-1.577963	-1.837777	-1.603669
C	-2.138732	-2.107106	0.818147
C	-1.013768	1.089599	-0.365123
C	0.584281	-0.475226	0.505299
C	-0.131705	2.146762	-0.261574
C	1.484668	0.581655	0.594271
C	1.143128	1.872225	0.224420
C	-4.975822	0.748195	0.449698
C	-6.030619	-0.256712	0.040824
C	4.206241	1.081335	-1.013314
H	-3.594697	-0.299577	-1.364058
H	-2.436428	-2.455676	-1.873410
H	-1.389563	-1.146232	-2.426307
H	-0.709383	-2.490151	-1.509424
H	-2.238746	-1.640725	1.796723
H	-3.053358	-2.662710	0.606410
H	-1.326314	-2.832316	0.880498
H	0.860166	-1.474979	0.816283
H	-0.408970	3.152170	-0.548186
H	1.865742	2.672085	0.323252
H	-5.236907	1.200028	1.407178
H	-4.914607	1.561760	-0.279588
H	-6.123733	-1.055130	0.777534
H	-6.997863	0.240914	-0.037735
H	-5.816241	-0.707938	-0.929081
H	5.029647	0.770085	-1.656002
H	3.324222	1.264711	-1.622505
H	4.488295	1.975798	-0.462876

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	1.449203
S1	O4	1.624796
S1	O5	1.446281
S1	C19	1.766809
O2	C8	1.439286
O2	C12	1.356204
O3	C17	1.427237
O3	C8	1.380856
O4	C15	1.398205
C7	C11	1.521934
C7	C10	1.531867
C7	C8	1.550610
C7	C9	1.504231
C8	H20	1.094399
C9	C13	1.378367
C9	C12	1.386016
C10	H22	1.091083
C10	H21	1.091568
C10	H23	1.090369
C11	H26	1.090798
C11	H24	1.088634
C11	H25	1.090903
C12	C14	1.380707
C13	C15	1.391262
C13	H27	1.082742
C14	C16	1.391675
C14	H28	1.081604
C15	C16	1.385283
C16	H29	1.082458
C17	C18	1.513147
C17	H30	1.090452
C17	H31	1.094300
C18	H33	1.090580
C18	H32	1.090359
C18	H34	1.090999
C19	H35	1.089918
C19	H37	1.087474
C19	H36	1.087519

Solvation input


CPCM Dielectric	-0.03867200Eh
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	-1280.64973884	Eh
Nuclear Repulsion	1691.56527549	Eh
Electronic Energy	-2972.21501433	Eh
One Electron Energy	-5115.16445326	Eh
Two Electron Energy	2142.94943894	Eh
Potential Energy	-2556.56014839	Eh
Kinetic Energy	1275.91040955	Eh
Virial Ratio	2.00371447
Dispersion correction	-0.018443301	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.66489	25.71278	-1.95212
y	-3.92192	5.31417	1.39225
z	-5.81386	4.13568	-1.67818
μ [Debye]			7.43901

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1280.64973884	Eh
Final Single Point Energy	-1280.66818214
CPCM Dielectric	-0.038672	Eh
Nuclear Repulsion	1691.56527549	Eh
Dispersion correction	-0.018443301	Eh

Report data

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