ethofumesate_CONF60_water

Title:	ethofumesate_CONF60_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367869
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_CONF60_water
S	3.901251	0.281850	-0.086698
O	-2.411300	0.587186	-1.211107
O	-3.777366	-0.069379	0.524268
O	2.616771	0.342890	0.914637
O	3.474768	-0.277081	-1.354711
O	4.522988	1.591065	-0.077758
C	-1.929914	-1.476715	-0.131144
C	-3.065987	-0.519302	-0.569543
C	-0.781540	-0.505935	-0.053638
C	-1.670116	-2.485087	-1.254611
C	-2.204101	-2.212323	1.172782
C	-1.146186	0.651546	-0.723168
C	0.485105	-0.631995	0.476002
C	-0.292092	1.726126	-0.865505
C	1.349523	0.447882	0.339629
C	0.980671	1.611380	-0.314911
C	-4.952958	0.672340	0.212806
C	-5.741304	0.886677	1.481063
C	4.892160	-0.868515	0.809951
H	-3.732873	-0.962531	-1.317943
H	-1.504186	-1.994098	-2.214687
H	-0.787513	-3.083979	-1.028677
H	-2.518503	-3.162899	-1.364627
H	-3.110153	-2.815194	1.099787
H	-1.378898	-2.892505	1.388012
H	-2.304982	-1.539974	2.022868
H	0.802449	-1.533708	0.985834
H	-0.591007	2.628715	-1.381085
H	1.669749	2.442756	-0.388667
H	-4.692830	1.636809	-0.234009
H	-5.552970	0.123472	-0.522443
H	-6.642067	1.457028	1.255097
H	-6.047514	-0.058999	1.928853
H	-5.168821	1.450350	2.218269
H	5.838581	-0.969421	0.280026
H	5.074217	-0.490128	1.813422
H	4.386415	-1.830445	0.850650

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	O4	1.629812
S1	O6	1.449373
S1	O5	1.449879
S1	C19	1.763298
O2	C8	1.436849
O2	C12	1.357476
O3	C17	1.424490
O3	C8	1.380186
O4	C15	1.395555
C7	C8	1.549030
C7	C11	1.522012
C7	C10	1.531825
C7	C9	1.505717
C8	H20	1.096034
C9	C13	1.378695
C9	C12	1.386001
C10	H21	1.091031
C10	H23	1.091464
C10	H22	1.090278
C11	H25	1.090840
C11	H26	1.088520
C11	H24	1.090739
C12	C14	1.380021
C13	H27	1.083385
C13	C15	1.389946
C14	C16	1.391491
C14	H28	1.081591
C15	C16	1.384992
C16	H29	1.082338
C17	H30	1.094308
C17	H31	1.096294
C17	C18	1.508610
C18	H32	1.089833
C18	H34	1.090384
C18	H33	1.090222
C19	H36	1.087785
C19	H37	1.087540
C19	H35	1.089365

Solvation input


CPCM Dielectric	-0.03774469Eh
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	-1280.64872898	Eh
Nuclear Repulsion	1682.37145849	Eh
Electronic Energy	-2963.02018747	Eh
One Electron Energy	-5097.43743760	Eh
Two Electron Energy	2134.41725014	Eh
Potential Energy	-2556.56946416	Eh
Kinetic Energy	1275.92073518	Eh
Virial Ratio	2.00370555
Dispersion correction	-0.017550974	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.70476	23.73977	-0.96499
y	-10.83408	8.85654	-1.97754
z	5.61310	-4.55609	1.05701
μ [Debye]			6.20488

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1280.64872898	Eh
Final Single Point Energy	-1280.66627995
CPCM Dielectric	-0.03774469	Eh
Nuclear Repulsion	1682.37145849	Eh
Dispersion correction	-0.017550974	Eh

Report data

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