ethofumesate_CONF45_octanol

Title:	ethofumesate_CONF45_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367891
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_CONF45_octanol
S	3.549923	-0.024116	0.902952
O	-2.511653	0.972349	-1.027431
O	-3.364879	-0.185534	0.771948
O	2.872651	0.184610	-0.560590
O	2.682894	-0.844145	1.722402
O	4.887230	-0.469698	0.589178
C	-1.912018	-1.313539	-0.771348
C	-3.045175	-0.279251	-0.561414
C	-0.718180	-0.397740	-0.736329
C	-2.048823	-1.928654	-2.167870
C	-1.868638	-2.410350	0.282330
C	-1.164651	0.902621	-0.921950
C	0.625823	-0.663404	-0.599946
C	-0.298846	1.975127	-0.994940
C	1.503995	0.414741	-0.654659
C	1.061671	1.711772	-0.857959
C	-4.517613	0.587472	1.078276
C	-4.895702	0.331596	2.516724
C	3.596719	1.619056	1.555651
H	-3.933111	-0.482574	-1.172026
H	-1.186162	-2.556207	-2.394649
H	-2.942472	-2.553151	-2.228259
H	-2.118690	-1.167297	-2.946810
H	-1.669429	-2.025066	1.280895
H	-2.804225	-2.971022	0.310760
H	-1.075115	-3.118881	0.039523
H	0.992238	-1.674006	-0.469161
H	-0.653768	2.985762	-1.148002
H	1.775455	2.524242	-0.910998
H	-4.320378	1.653304	0.922934
H	-5.343111	0.308088	0.411900
H	-5.771040	0.927300	2.776918
H	-5.142454	-0.717274	2.685520
H	-4.090815	0.610820	3.197904
H	2.585526	1.992651	1.704749
H	4.108708	1.573433	2.516828
H	4.149507	2.265592	0.877592

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	1.444087
S1	O5	1.447648
S1	O4	1.626105
S1	C19	1.768677
O2	C8	1.438166
O2	C12	1.352924
O3	C8	1.374354
O3	C17	1.421327
O4	C15	1.391053
C7	C8	1.548505
C7	C11	1.521550
C7	C10	1.532108
C7	C9	1.505046
C8	H20	1.096639
C9	C12	1.387346
C9	C13	1.376779
C10	H21	1.090612
C10	H23	1.091464
C10	H22	1.091903
C11	H24	1.088696
C11	H25	1.091093
C11	H26	1.091169
C12	C14	1.380295
C13	H27	1.082904
C13	C15	1.391609
C14	C16	1.392525
C14	H28	1.082026
C15	C16	1.385378
C16	H29	1.082778
C17	C18	1.509158
C17	H30	1.095003
C17	H31	1.097069
C18	H34	1.090787
C18	H32	1.090312
C18	H33	1.090645
C19	H37	1.087818
C19	H36	1.089989
C19	H35	1.088262

Solvation input


CPCM Dielectric	-0.03123918Eh
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	-1280.65396379	Eh
Nuclear Repulsion	1697.10443269	Eh
Electronic Energy	-2977.75839648	Eh
One Electron Energy	-5126.30604687	Eh
Two Electron Energy	2148.54765039	Eh
Potential Energy	-2556.58793607	Eh
Kinetic Energy	1275.93397228	Eh
Virial Ratio	2.00369924
Dispersion correction	-0.018067236	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.47537	23.48240	-1.99297
y	-2.15485	3.75744	1.60260
z	3.67490	-3.76511	-0.09021
μ [Debye]			6.50442

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1280.65396379	Eh
Final Single Point Energy	-1280.67203103
CPCM Dielectric	-0.03123918	Eh
Nuclear Repulsion	1697.10443269	Eh
Dispersion correction	-0.018067236	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License