ethofumesate_CONF96_octanol

Title:	ethofumesate_CONF96_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367881
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_CONF96_octanol
S	3.949680	0.110946	-0.053774
O	-2.375899	1.023161	-0.788979
O	-3.731490	-0.015350	0.748633
O	2.728796	0.297386	1.003898
O	3.816013	1.085161	-1.115719
O	5.119476	0.106637	0.791722
C	-1.883929	-1.236721	-0.209127
C	-3.024789	-0.204987	-0.417099
C	-0.722877	-0.309542	0.030604
C	-1.660300	-2.004618	-1.515442
C	-2.131269	-2.213128	0.933024
C	-1.097665	0.967882	-0.354493
C	0.559414	-0.554454	0.473151
C	-0.229963	2.041148	-0.295058
C	1.443484	0.518565	0.520847
C	1.065267	1.798860	0.149629
C	-4.961333	0.693436	0.621590
C	-6.088409	-0.180335	0.112145
C	3.674851	-1.509805	-0.712753
H	-3.678884	-0.470531	-1.254108
H	-0.781514	-2.646122	-1.436350
H	-2.518961	-2.640131	-1.741790
H	-1.506863	-1.333824	-2.362650
H	-3.042911	-2.790002	0.769565
H	-1.305695	-2.924261	0.991684
H	-2.207804	-1.719092	1.900311
H	0.876167	-1.544934	0.779153
H	-0.537606	3.037424	-0.583777
H	1.769488	2.616864	0.223836
H	-5.193878	1.056893	1.623564
H	-4.839959	1.576108	-0.014333
H	-5.918398	-0.528149	-0.907951
H	-6.234837	-1.051700	0.751779
H	-7.017635	0.391189	0.108212
H	2.740345	-1.536431	-1.269397
H	4.501517	-1.725519	-1.389799
H	3.664928	-2.237528	0.095623

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	1.447304
S1	O4	1.626034
S1	C19	1.771050
S1	O6	1.443366
O2	C8	1.437950
O2	C12	1.351191
O3	C17	1.425143
O3	C8	1.376343
O4	C15	1.390786
C7	C11	1.522845
C7	C10	1.531710
C7	C8	1.552188
C7	C9	1.505049
C8	H20	1.094960
C9	C13	1.378441
C9	C12	1.385849
C10	H23	1.091453
C10	H22	1.091975
C10	H21	1.090893
C11	H25	1.091203
C11	H26	1.088840
C11	H24	1.091143
C12	C14	1.381427
C13	H27	1.083984
C13	C15	1.391123
C14	C16	1.390709
C14	H28	1.081928
C15	C16	1.385643
C16	H29	1.081926
C17	C18	1.514368
C17	H30	1.090931
C17	H31	1.094641
C18	H34	1.090924
C18	H33	1.090802
C18	H32	1.091089
C19	H36	1.090092
C19	H35	1.088055
C19	H37	1.087727

Solvation input


CPCM Dielectric	-0.03277373Eh
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	-1280.65195029	Eh
Nuclear Repulsion	1689.73801755	Eh
Electronic Energy	-2970.38996783	Eh
One Electron Energy	-5111.10496440	Eh
Two Electron Energy	2140.71499657	Eh
Potential Energy	-2556.58395961	Eh
Kinetic Energy	1275.93200932	Eh
Virial Ratio	2.00369921
Dispersion correction	-0.018412589	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.52258	26.94893	-2.57365
y	-13.69357	11.49060	-2.20297
z	-3.28637	2.36298	-0.92338
μ [Debye]			8.92507

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1280.65195029	Eh
Final Single Point Energy	-1280.67036288
CPCM Dielectric	-0.03277373	Eh
Nuclear Repulsion	1689.73801755	Eh
Dispersion correction	-0.018412589	Eh

Report data

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