ethofumesate_CONF65_octanol

Title:	ethofumesate_CONF65_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367888
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_CONF65_octanol
S	3.895997	0.302365	-0.079035
O	-2.413465	0.567686	-1.228161
O	-3.784188	-0.085032	0.503350
O	2.603636	0.387299	0.911627
O	3.466258	-0.234926	-1.353526
O	4.555963	1.590268	-0.040033
C	-1.924790	-1.480561	-0.122020
C	-3.064720	-0.535385	-0.578929
C	-0.782545	-0.500817	-0.053268
C	-1.654448	-2.503921	-1.229533
C	-2.204751	-2.195180	1.192503
C	-1.153959	0.644786	-0.740460
C	0.482853	-0.609179	0.483238
C	-0.304638	1.721802	-0.897097
C	1.341693	0.473486	0.333513
C	0.967028	1.623339	-0.341717
C	-4.954791	0.658477	0.188280
C	-5.761627	0.845885	1.449426
C	4.845987	-0.888028	0.814038
H	-3.721926	-0.990993	-1.329729
H	-0.770412	-3.097570	-0.993922
H	-2.498754	-3.188058	-1.336381
H	-1.485126	-2.025899	-2.196013
H	-2.316762	-1.507790	2.029399
H	-3.107948	-2.803805	1.125404
H	-1.379103	-2.868754	1.428061
H	0.806057	-1.499427	1.009745
H	-0.607892	2.614063	-1.428520
H	1.653988	2.455899	-0.427862
H	-4.691494	1.632475	-0.236864
H	-5.544863	0.123401	-0.566289
H	-6.073343	-0.109558	1.872940
H	-5.199064	1.392979	2.207092
H	-6.660123	1.421299	1.224779
H	5.797407	-1.005456	0.295696
H	5.025154	-0.531029	1.826453
H	4.316712	-1.838328	0.833055

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	O4	1.630589
S1	O6	1.447678
S1	O5	1.448339
S1	C19	1.765530
O2	C8	1.436106
O2	C12	1.352831
O3	C17	1.422106
O3	C8	1.375420
O4	C15	1.390735
C7	C8	1.549698
C7	C11	1.522179
C7	C10	1.531971
C7	C9	1.506436
C8	H20	1.096904
C9	C13	1.378700
C9	C12	1.386574
C10	H23	1.091448
C10	H22	1.091931
C10	H21	1.090620
C11	H26	1.091276
C11	H24	1.088782
C11	H25	1.091188
C12	C14	1.380523
C13	H27	1.083611
C13	C15	1.390031
C14	C16	1.391142
C14	H28	1.081898
C15	C16	1.385089
C16	H29	1.082816
C17	H30	1.094872
C17	H31	1.097208
C17	C18	1.508839
C18	H32	1.090597
C18	H33	1.090801
C18	H34	1.090350
C19	H36	1.088363
C19	H37	1.087917
C19	H35	1.089802

Solvation input


CPCM Dielectric	-0.03108279Eh
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	-1280.65146946	Eh
Nuclear Repulsion	1682.97797039	Eh
Electronic Energy	-2963.62943985	Eh
One Electron Energy	-5098.46024155	Eh
Two Electron Energy	2134.83080170	Eh
Potential Energy	-2556.58517981	Eh
Kinetic Energy	1275.93371035	Eh
Virial Ratio	2.00369750
Dispersion correction	-0.017582507	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.80422	23.80493	-0.99930
y	-11.09497	9.19846	-1.89651
z	5.61122	-4.61873	0.99249
μ [Debye]			6.00444

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1280.65146946	Eh
Final Single Point Energy	-1280.66905197
CPCM Dielectric	-0.03108279	Eh
Nuclear Repulsion	1682.97797039	Eh
Dispersion correction	-0.017582507	Eh

Report data

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