ethofumesate_CONF30_octanol

Title:	ethofumesate_CONF30_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367895
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_CONF30_octanol
S	3.888529	-0.171328	0.131585
O	-2.303383	0.950454	-1.049126
O	-3.779784	-0.069182	0.392442
O	2.715324	0.478885	1.052517
O	4.990073	-0.337515	1.050346
O	3.353779	-1.311652	-0.581208
C	-1.794812	-1.259580	-0.308053
C	-2.941720	-0.282040	-0.676468
C	-0.678914	-0.285994	-0.039738
C	-1.441425	-2.097480	-1.541206
C	-2.114828	-2.172096	0.867498
C	-1.056780	0.955309	-0.528484
C	0.578767	-0.474555	0.491207
C	-0.217424	2.051202	-0.486259
C	1.440140	0.618209	0.512872
C	1.055986	1.863753	0.042682
C	-4.989797	0.608917	0.076873
C	-5.917967	0.530905	1.263113
C	4.258775	1.121361	-1.018314
H	-3.506953	-0.613559	-1.555969
H	-2.259911	-2.772624	-1.798851
H	-1.233647	-1.473293	-2.412221
H	-0.554711	-2.702948	-1.348978
H	-1.275764	-2.845981	1.048106
H	-2.298903	-1.623044	1.789660
H	-2.987500	-2.792864	0.658559
H	0.889124	-1.436038	0.881208
H	-0.526482	3.020310	-0.854992
H	1.745506	2.697019	0.094774
H	-4.791289	1.655148	-0.177954
H	-5.456908	0.143916	-0.800252
H	-5.486208	1.005966	2.144733
H	-6.848414	1.049288	1.029409
H	-6.165163	-0.501944	1.511949
H	5.078721	0.771140	-1.645494
H	3.393076	1.330362	-1.643478
H	4.567858	2.012825	-0.476787

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	1.447194
S1	O4	1.627053
S1	O5	1.444001
S1	C19	1.769292
O2	C8	1.437146
O2	C12	1.350967
O3	C8	1.374856
O3	C17	1.422510
O4	C15	1.391662
C7	C8	1.551358
C7	C10	1.532196
C7	C11	1.522175
C7	C9	1.505022
C8	H20	1.096775
C9	C13	1.378122
C9	C12	1.386538
C10	H22	1.091535
C10	H21	1.091842
C10	H23	1.090782
C11	H26	1.091130
C11	H24	1.091223
C11	H25	1.088910
C12	C14	1.381044
C13	C15	1.391606
C13	H27	1.082992
C14	C16	1.391578
C14	H28	1.081966
C15	C16	1.385652
C16	H29	1.082813
C17	H30	1.094962
C17	H31	1.097163
C17	C18	1.508228
C18	H32	1.090574
C18	H33	1.090445
C18	H34	1.090781
C19	H35	1.090101
C19	H36	1.088093
C19	H37	1.087884

Solvation input


CPCM Dielectric	-0.03087532Eh
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	-1280.65381373	Eh
Nuclear Repulsion	1688.84244654	Eh
Electronic Energy	-2969.49626027	Eh
One Electron Energy	-5109.65589807	Eh
Two Electron Energy	2140.15963780	Eh
Potential Energy	-2556.58488529	Eh
Kinetic Energy	1275.93107156	Eh
Virial Ratio	2.00370141
Dispersion correction	-0.018040868	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.65474	24.96812	-1.68662
y	-2.94046	4.19521	1.25475
z	-3.22874	1.63540	-1.59333
μ [Debye]			6.70467

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1280.65381373	Eh
Final Single Point Energy	-1280.6718546
CPCM Dielectric	-0.03087532	Eh
Nuclear Repulsion	1688.84244654	Eh
Dispersion correction	-0.018040868	Eh

Report data

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