ethofumesate_CONF45_water

Title:	ethofumesate_CONF45_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367873
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_CONF45_water
S	3.559964	-0.020083	0.907579
O	-2.500809	0.984123	-1.015983
O	-3.363795	-0.175715	0.780361
O	2.884362	0.150316	-0.560165
O	2.699156	-0.838032	1.739535
O	4.902650	-0.464857	0.605619
C	-1.913087	-1.306540	-0.770867
C	-3.040611	-0.268332	-0.556750
C	-0.713971	-0.399260	-0.733007
C	-2.055864	-1.914877	-2.169630
C	-1.870911	-2.409591	0.276340
C	-1.149351	0.905226	-0.910874
C	0.628168	-0.676491	-0.600017
C	-0.276645	1.972372	-0.977578
C	1.512883	0.395635	-0.650747
C	1.082143	1.697829	-0.844327
C	-4.536793	0.574406	1.077130
C	-4.912814	0.327354	2.517474
C	3.595132	1.632840	1.533732
H	-3.929325	-0.465463	-1.166711
H	-1.197800	-2.547570	-2.397868
H	-2.954645	-2.531380	-2.228783
H	-2.122035	-1.149190	-2.944084
H	-1.671377	-2.030482	1.277111
H	-2.806358	-2.969822	0.298748
H	-1.076088	-3.114219	0.027728
H	0.985689	-1.691009	-0.476465
H	-0.623398	2.986604	-1.123041
H	1.802113	2.504893	-0.890320
H	-4.363496	1.641894	0.909279
H	-5.351981	0.266342	0.411926
H	-5.803766	0.904418	2.764855
H	-5.134935	-0.724571	2.698651
H	-4.118845	0.636110	3.198223
H	2.581902	1.994584	1.692045
H	4.122901	1.607149	2.486696
H	4.127957	2.274168	0.835783

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	1.446309
S1	O5	1.449890
S1	O4	1.624730
S1	C19	1.767897
O2	C8	1.439071
O2	C12	1.357833
O3	C8	1.378728
O3	C17	1.423614
O4	C15	1.396188
C7	C8	1.547589
C7	C11	1.521559
C7	C10	1.531991
C7	C9	1.504151
C8	H20	1.095776
C9	C12	1.386678
C9	C13	1.376910
C10	H21	1.090260
C10	H23	1.091070
C10	H22	1.091505
C11	H24	1.088614
C11	H25	1.090606
C11	H26	1.090895
C12	C14	1.380169
C13	H27	1.082743
C13	C15	1.390952
C14	C16	1.392636
C14	H28	1.081695
C15	C16	1.385178
C16	H29	1.082508
C17	C18	1.508979
C17	H30	1.094411
C17	H31	1.096326
C18	H34	1.090475
C18	H32	1.089952
C18	H33	1.090279
C19	H37	1.087353
C19	H36	1.089652
C19	H35	1.087454

Solvation input


CPCM Dielectric	-0.03833337Eh
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	-1280.65139223	Eh
Nuclear Repulsion	1696.10245150	Eh
Electronic Energy	-2976.75384373	Eh
One Electron Energy	-5124.43202777	Eh
Two Electron Energy	2147.67818404	Eh
Potential Energy	-2556.56730302	Eh
Kinetic Energy	1275.91591079	Eh
Virial Ratio	2.00371144
Dispersion correction	-0.018055450	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.65004	23.56591	-2.08413
y	-2.13286	3.83719	1.70433
z	3.52666	-3.71364	-0.18698
μ [Debye]			6.85969

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1280.65139223	Eh
Final Single Point Energy	-1280.66944768
CPCM Dielectric	-0.03833337	Eh
Nuclear Repulsion	1696.1024515	Eh
Dispersion correction	-0.018055450	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License