ethofumesate_CONF54_water

Title:	ethofumesate_CONF54_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367870
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_CONF54_water
S	3.772124	-0.179616	0.576306
O	-2.436944	1.197934	-0.599068
O	-3.346515	-0.090953	1.073223
O	2.934998	0.202908	-0.759614
O	3.068746	-1.220717	1.298927
O	5.104221	-0.433573	0.072465
C	-1.904191	-1.130437	-0.570118
C	-3.006624	-0.080384	-0.264930
C	-0.681506	-0.254233	-0.563635
C	-2.124133	-1.693771	-1.976991
C	-1.830747	-2.268911	0.437941
C	-1.087814	1.069794	-0.599668
C	0.658431	-0.576281	-0.595516
C	-0.189126	2.116991	-0.654793
C	1.568521	0.473646	-0.653930
C	1.164816	1.798236	-0.681496
C	-4.560778	0.582153	1.405901
C	-5.789184	-0.251730	1.112775
C	3.752443	1.310999	1.522693
H	-3.883702	-0.202282	-0.907781
H	-1.295060	-2.343584	-2.258934
H	-3.042256	-2.282694	-2.015957
H	-2.198805	-0.903157	-2.724982
H	-1.592688	-1.925944	1.443276
H	-2.767777	-2.825718	0.475353
H	-1.049578	-2.968070	0.136204
H	0.988788	-1.607296	-0.601635
H	-0.514508	3.148043	-0.681994
H	1.904438	2.587021	-0.731546
H	-4.496473	0.790344	2.474158
H	-4.621903	1.548698	0.897021
H	-6.677879	0.283959	1.448185
H	-5.912938	-0.450139	0.047535
H	-5.755729	-1.206369	1.638523
H	4.364894	1.135646	2.406815
H	4.177582	2.122304	0.936780
H	2.736422	1.548140	1.830214

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	1.446662
S1	O5	1.449418
S1	O4	1.622278
S1	C19	1.765777
O2	C8	1.438847
O2	C12	1.355202
O3	C17	1.427649
O3	C8	1.380685
O4	C15	1.397042
C7	C10	1.531343
C7	C11	1.522399
C7	C8	1.552775
C7	C9	1.504239
C8	H20	1.094250
C9	C12	1.385436
C9	C13	1.378464
C10	H21	1.090464
C10	H23	1.090934
C10	H22	1.091466
C11	H24	1.088576
C11	H25	1.090623
C11	H26	1.090914
C12	C14	1.381050
C13	C15	1.390691
C13	H27	1.082666
C14	C16	1.391214
C14	H28	1.081518
C15	C16	1.385019
C16	H29	1.082464
C17	C18	1.513362
C17	H30	1.090253
C17	H31	1.094031
C18	H32	1.090523
C18	H33	1.090604
C18	H34	1.090351
C19	H36	1.087315
C19	H35	1.089732
C19	H37	1.087706

Solvation input


CPCM Dielectric	-0.03827977Eh
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	-1280.64974609	Eh
Nuclear Repulsion	1692.84747890	Eh
Electronic Energy	-2973.49722499	Eh
One Electron Energy	-5117.72910191	Eh
Two Electron Energy	2144.23187692	Eh
Potential Energy	-2556.56804606	Eh
Kinetic Energy	1275.91829998	Eh
Virial Ratio	2.00370827
Dispersion correction	-0.018345529	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.29267	25.95169	-2.34098
y	-3.23192	4.85281	1.62089
z	2.70646	-2.43342	0.27304
μ [Debye]			7.27061

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1280.64974609	Eh
Final Single Point Energy	-1280.66809162
CPCM Dielectric	-0.03827977	Eh
Nuclear Repulsion	1692.8474789	Eh
Dispersion correction	-0.018345529	Eh

Report data

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