ethofumesate_CONF82_water

Title:	ethofumesate_CONF82_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367865
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_CONF82_water
S	3.602480	0.575800	0.718026
O	-2.522311	0.725253	-1.288311
O	-3.499003	0.124789	0.713414
O	2.847582	-0.027892	-0.586701
O	4.991220	0.250261	0.479808
O	3.214004	1.959838	0.899429
C	-1.967078	-1.400394	-0.366640
C	-3.093810	-0.346870	-0.517619
C	-0.757736	-0.533576	-0.588550
C	-2.083393	-2.414118	-1.509363
C	-1.957639	-2.125267	0.972089
C	-1.173942	0.660643	-1.154721
C	0.582629	-0.774313	-0.377991
C	-0.285008	1.642506	-1.545466
C	1.482768	0.217062	-0.754610
C	1.070296	1.404030	-1.337356
C	-4.667438	0.940502	0.692872
C	-5.162330	1.114534	2.107608
C	2.966510	-0.399331	2.046700
H	-3.947877	-0.720121	-1.094401
H	-1.228821	-3.091372	-1.505324
H	-2.989039	-3.012993	-1.398083
H	-2.119607	-1.927062	-2.485107
H	-1.786786	-1.454708	1.812511
H	-2.893985	-2.658767	1.139817
H	-1.157020	-2.866336	0.975531
H	0.931037	-1.704513	0.055249
H	-0.619103	2.567299	-1.996033
H	1.797400	2.144479	-1.641817
H	-4.446735	1.915855	0.248649
H	-5.438475	0.466977	0.074038
H	-4.410622	1.587492	2.740351
H	-6.044608	1.754115	2.106829
H	-5.441233	0.160238	2.555264
H	3.485731	-0.087966	2.952837
H	1.899750	-0.222270	2.164950
H	3.162816	-1.451108	1.852566

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	O5	1.446140
S1	O6	1.448924
S1	O4	1.623770
S1	C19	1.766554
O2	C8	1.438758
O2	C12	1.356510
O3	C17	1.425149
O3	C8	1.379161
O4	C15	1.396751
C7	C8	1.549914
C7	C11	1.522408
C7	C10	1.531986
C7	C9	1.504369
C8	H20	1.096095
C9	C13	1.377994
C9	C12	1.385618
C10	H21	1.090405
C10	H23	1.091151
C10	H22	1.091434
C11	H24	1.088646
C11	H25	1.090641
C11	H26	1.090956
C12	C14	1.380920
C13	C15	1.391013
C13	H27	1.083678
C14	C16	1.391772
C14	H28	1.081606
C15	C16	1.385142
C16	H29	1.081500
C17	H30	1.094238
C17	H31	1.096211
C17	C18	1.508868
C18	H33	1.089715
C18	H32	1.090467
C18	H34	1.090350
C19	H37	1.087409
C19	H36	1.087801
C19	H35	1.089781

Solvation input


CPCM Dielectric	-0.03927161Eh
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	-1280.65150326	Eh
Nuclear Repulsion	1692.45763265	Eh
Electronic Energy	-2973.10913591	Eh
One Electron Energy	-5116.63999318	Eh
Two Electron Energy	2143.53085727	Eh
Potential Energy	-2556.56538769	Eh
Kinetic Energy	1275.91388443	Eh
Virial Ratio	2.00371312
Dispersion correction	-0.018108360	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.38597	25.44206	-2.94390
y	-10.05765	8.12637	-1.93128
z	7.59099	-6.77927	0.81172
μ [Debye]			9.18406

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1280.65150326	Eh
Final Single Point Energy	-1280.66961162
CPCM Dielectric	-0.03927161	Eh
Nuclear Repulsion	1692.45763265	Eh
Dispersion correction	-0.018108360	Eh

Report data

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