ethofumesate_CONF106_octanol

Title:	ethofumesate_CONF106_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367900
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_CONF106_octanol
S	3.889948	-0.049477	0.213641
O	-2.370233	0.755665	-1.179294
O	-3.836790	0.028688	0.441284
O	2.571997	0.326120	1.097449
O	4.556690	-1.109656	0.933853
O	3.491148	-0.250013	-1.162867
C	-1.966568	-1.363529	-0.165598
C	-3.067509	-0.372519	-0.624978
C	-0.800421	-0.422089	-0.025211
C	-1.687769	-2.359133	-1.295507
C	-2.304661	-2.111090	1.116990
C	-1.120943	0.766873	-0.662065
C	0.444004	-0.593716	0.541797
C	-0.232832	1.821499	-0.745730
C	1.340286	0.466113	0.468458
C	1.020218	1.655309	-0.164418
C	-5.006566	0.765470	0.109204
C	-5.857521	0.898316	1.348027
C	4.821549	1.444558	0.371876
H	-3.690748	-0.775729	-1.432767
H	-1.476685	-1.856223	-2.241019
H	-0.826217	-2.981715	-1.051379
H	-2.544953	-3.017703	-1.449403
H	-3.217652	-2.697458	1.003386
H	-1.500539	-2.808614	1.357070
H	-2.428472	-1.445980	1.970054
H	0.722153	-1.515643	1.038601
H	-0.493854	2.747199	-1.241113
H	1.736191	2.467101	-0.196218
H	-4.744200	1.756540	-0.275898
H	-5.562646	0.245977	-0.681444
H	-6.161935	-0.076246	1.731565
H	-5.330826	1.432409	2.140015
H	-6.760641	1.461721	1.111712
H	5.022650	1.639101	1.424310
H	5.762285	1.307110	-0.161779
H	4.268324	2.272471	-0.068242

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	1.447077
S1	O4	1.630701
S1	O5	1.444725
S1	C19	1.767784
O2	C8	1.437449
O2	C12	1.352175
O3	C17	1.421795
O3	C8	1.374654
O4	C15	1.390086
C7	C11	1.522559
C7	C10	1.531552
C7	C8	1.550871
C7	C9	1.505296
C8	H20	1.097054
C9	C12	1.386343
C9	C13	1.378241
C10	H21	1.091544
C10	H23	1.091862
C10	H22	1.090632
C11	H25	1.091233
C11	H26	1.088769
C11	H24	1.091002
C12	C14	1.381295
C13	C15	1.389942
C13	H27	1.083573
C14	C16	1.391286
C14	H28	1.081877
C15	C16	1.384616
C16	H29	1.082883
C17	H30	1.095153
C17	H31	1.097371
C17	C18	1.508793
C18	H32	1.090661
C18	H33	1.090829
C18	H34	1.090365
C19	H36	1.090259
C19	H35	1.088993
C19	H37	1.088670

Solvation input


CPCM Dielectric	-0.03185535Eh
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	-1280.65171732	Eh
Nuclear Repulsion	1681.27080954	Eh
Electronic Energy	-2961.92252686	Eh
One Electron Energy	-5094.95880515	Eh
Two Electron Energy	2133.03627828	Eh
Potential Energy	-2556.58608809	Eh
Kinetic Energy	1275.93437077	Eh
Virial Ratio	2.00369717
Dispersion correction	-0.017672874	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.27741	24.20170	-1.07571
y	-1.71761	3.12439	1.40678
z	1.88945	-1.92505	-0.03560
μ [Debye]			4.50225

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1280.65171732	Eh
Final Single Point Energy	-1280.66939019
CPCM Dielectric	-0.03185535	Eh
Nuclear Repulsion	1681.27080954	Eh
Dispersion correction	-0.017672874	Eh

Report data

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