ethofumesate_CONF66_octanol

Title:	ethofumesate_CONF66_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367887
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_CONF66_octanol
S	3.697858	0.532371	0.676601
O	-2.482584	0.767557	-1.187784
O	-3.520318	-0.104996	0.677522
O	2.814223	-0.311506	-0.399242
O	4.437970	1.541798	-0.049940
O	2.830321	0.936522	1.761421
C	-2.033819	-1.493196	-0.608784
C	-3.115418	-0.384639	-0.606802
C	-0.788948	-0.645605	-0.624212
C	-2.127733	-2.273376	-1.925055
C	-2.118939	-2.448087	0.572174
C	-1.147409	0.637118	-1.008260
C	0.532642	-0.959241	-0.390522
C	-0.213450	1.635874	-1.195100
C	1.480521	0.039837	-0.583718
C	1.125632	1.317128	-0.987514
C	-4.643430	0.759751	0.791664
C	-5.139363	0.720295	2.216417
C	4.793785	-0.752573	1.185416
H	-3.971917	-0.622029	-1.249440
H	-3.053350	-2.851037	-1.966375
H	-2.105465	-1.614052	-2.794541
H	-1.293430	-2.969971	-2.015849
H	-1.966080	-1.948897	1.527627
H	-3.084099	-2.956132	0.600673
H	-1.351688	-3.218159	0.476831
H	0.835867	-1.952452	-0.081414
H	-0.499407	2.634691	-1.497175
H	1.878692	2.076894	-1.153388
H	-4.371896	1.783618	0.514753
H	-5.434867	0.435578	0.104400
H	-5.998001	1.383686	2.323131
H	-5.455555	-0.283618	2.502709
H	-4.373422	1.054551	2.917380
H	5.516809	-0.309568	1.869502
H	4.235930	-1.534599	1.694522
H	5.315727	-1.154911	0.319957

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	1.447263
S1	O6	1.446649
S1	C19	1.763811
S1	O4	1.627998
O2	C8	1.437211
O2	C12	1.353490
O3	C17	1.422039
O3	C8	1.375366
O4	C15	1.391486
C7	C11	1.521093
C7	C8	1.548793
C7	C10	1.532994
C7	C9	1.506105
C8	H20	1.096781
C9	C13	1.378252
C9	C12	1.386133
C10	H22	1.091426
C10	H21	1.091864
C10	H23	1.090665
C11	H26	1.091226
C11	H24	1.088782
C11	H25	1.091080
C12	C14	1.380109
C13	C15	1.390668
C13	H27	1.083495
C14	C16	1.392060
C14	H28	1.081969
C15	C16	1.385810
C16	H29	1.082524
C17	C18	1.509115
C17	H30	1.094858
C17	H31	1.097175
C18	H33	1.090771
C18	H34	1.090753
C18	H32	1.090291
C19	H37	1.087804
C19	H36	1.087178
C19	H35	1.089491

Solvation input


CPCM Dielectric	-0.03089662Eh
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	-1280.65154265	Eh
Nuclear Repulsion	1684.01146379	Eh
Electronic Energy	-2964.66300644	Eh
One Electron Energy	-5100.63377816	Eh
Two Electron Energy	2135.97077172	Eh
Potential Energy	-2556.58919044	Eh
Kinetic Energy	1275.93764780	Eh
Virial Ratio	2.00369446
Dispersion correction	-0.017446089	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.52134	22.76240	-0.75894
y	-11.51112	9.31468	-2.19644
z	3.79453	-3.90245	-0.10792
μ [Debye]			5.91316

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1280.65154265	Eh
Final Single Point Energy	-1280.66898874
CPCM Dielectric	-0.03089662	Eh
Nuclear Repulsion	1684.01146379	Eh
Dispersion correction	-0.017446089	Eh

Report data

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