ethofumesate_CONF25_octanol

Title:	ethofumesate_CONF25_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367897
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_CONF25_octanol
S	3.709544	-0.042732	0.610476
O	-2.548017	0.914777	-0.643266
O	-3.385709	-0.466246	1.003222
O	2.874943	0.306797	-0.738633
O	3.018598	-1.083985	1.341624
O	5.052312	-0.267186	0.127022
C	-1.859796	-1.366717	-0.645960
C	-3.034704	-0.400763	-0.324131
C	-0.698548	-0.410531	-0.610103
C	-2.033947	-1.902760	-2.070566
C	-1.722874	-2.523841	0.333509
C	-1.198667	0.882176	-0.636038
C	0.661086	-0.634978	-0.625954
C	-0.376701	1.991539	-0.672581
C	1.496054	0.478011	-0.660320
C	0.996722	1.770117	-0.685046
C	-4.684748	0.003127	1.342822
C	-4.799902	1.509620	1.452319
C	3.641318	1.465983	1.530990
H	-3.904419	-0.572130	-0.969402
H	-2.154969	-1.097825	-2.797633
H	-1.163088	-2.488828	-2.366956
H	-2.911240	-2.549540	-2.136123
H	-2.622809	-3.140640	0.347813
H	-0.895990	-3.166512	0.026668
H	-1.518782	-2.192214	1.350348
H	1.067534	-1.638586	-0.635041
H	-0.775794	2.996872	-0.694950
H	1.678241	2.610608	-0.721521
H	-5.418105	-0.381623	0.623977
H	-4.912975	-0.452600	2.307569
H	-5.785355	1.760902	1.848401
H	-4.054917	1.918285	2.136193
H	-4.698396	2.011960	0.490880
H	2.614150	1.691241	1.810474
H	4.234786	1.319107	2.433563
H	4.067613	2.274137	0.941032

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	1.444691
S1	O5	1.447823
S1	O4	1.624446
S1	C19	1.768678
O2	C12	1.349763
O2	C8	1.438526
O3	C17	1.422372
O3	C8	1.374539
O4	C15	1.391683
C7	C11	1.522184
C7	C10	1.532049
C7	C8	1.554686
C7	C9	1.504684
C8	H20	1.096424
C9	C12	1.386320
C9	C13	1.378126
C10	H21	1.091418
C10	H23	1.091909
C10	H22	1.090742
C11	H26	1.088849
C11	H24	1.091113
C11	H25	1.091290
C12	C14	1.381177
C13	C15	1.391796
C13	H27	1.082826
C14	C16	1.391213
C14	H28	1.081883
C15	C16	1.385454
C16	H29	1.082693
C17	H31	1.091106
C17	C18	1.514850
C17	H30	1.096624
C18	H33	1.090731
C18	H32	1.091394
C18	H34	1.089502
C19	H37	1.087608
C19	H36	1.090144
C19	H35	1.088084

Solvation input


CPCM Dielectric	-0.03131400Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1280.65181458	Eh
Nuclear Repulsion	1699.44675102	Eh
Electronic Energy	-2980.09856560	Eh
One Electron Energy	-5130.91478914	Eh
Two Electron Energy	2150.81622353	Eh
Potential Energy	-2556.58275033	Eh
Kinetic Energy	1275.93093575	Eh
Virial Ratio	2.00369995
Dispersion correction	-0.018495423	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.99500	23.71876	-2.27624
y	-0.93849	2.33010	1.39160
z	2.93308	-2.68793	0.24515
μ [Debye]			6.80990

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1280.65181458	Eh
Final Single Point Energy	-1280.67031
CPCM Dielectric	-0.031314	Eh
Nuclear Repulsion	1699.44675102	Eh
Dispersion correction	-0.018495423	Eh

Report data

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