ethofumesate_CONF19_octanol

Title:	ethofumesate_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367898
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_CONF19_octanol
S	3.541750	-0.044951	0.907668
O	-2.517540	1.040366	-0.943602
O	-3.418701	-0.308375	0.689278
O	2.900967	0.560654	-0.461294
O	2.760472	0.423350	2.033019
O	3.722090	-1.469649	0.723247
C	-1.789039	-1.225458	-0.829859
C	-2.996347	-0.274494	-0.618487
C	-0.653304	-0.244483	-0.706736
C	-1.838580	-1.786430	-2.254314
C	-1.713810	-2.364508	0.177550
C	-1.172606	1.037399	-0.801747
C	0.705143	-0.440599	-0.579631
C	-0.372148	2.161851	-0.763879
C	1.517714	0.689007	-0.538445
C	0.998649	1.969298	-0.621167
C	-4.632752	0.380647	0.957229
C	-5.061204	0.063612	2.368812
C	5.105707	0.769047	0.837146
H	-3.824984	-0.479233	-1.307442
H	-2.695032	-2.452729	-2.376194
H	-1.918950	-0.996249	-3.002877
H	-0.935960	-2.358810	-2.471484
H	-0.862343	-3.004617	-0.059006
H	-1.584811	-2.012699	1.199819
H	-2.607666	-2.989049	0.139443
H	1.126133	-1.437877	-0.531429
H	-0.786551	3.158807	-0.834608
H	1.663389	2.822454	-0.579325
H	-4.499858	1.460986	0.838403
H	-5.404785	0.067310	0.243304
H	-4.317353	0.391810	3.096034
H	-5.993944	0.581972	2.592797
H	-5.230907	-1.004924	2.506341
H	5.695669	0.414028	1.681634
H	5.610712	0.511339	-0.091670
H	4.966320	1.845239	0.910795

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	1.447860
S1	O5	1.447797
S1	O4	1.628317
S1	C19	1.764519
O2	C12	1.352398
O2	C8	1.436598
O3	C17	1.421432
O3	C8	1.374693
O4	C15	1.391336
C7	C11	1.522487
C7	C10	1.531736
C7	C8	1.551323
C7	C9	1.505777
C8	H20	1.096912
C9	C12	1.386334
C9	C13	1.378403
C10	H22	1.091417
C10	H21	1.091934
C10	H23	1.090644
C11	H25	1.088781
C11	H26	1.091092
C11	H24	1.091189
C12	C14	1.380782
C13	H27	1.083568
C13	C15	1.392113
C14	C16	1.391592
C14	H28	1.081968
C15	C16	1.383986
C16	H29	1.082361
C17	C18	1.508857
C17	H30	1.094949
C17	H31	1.097226
C18	H32	1.090816
C18	H33	1.090353
C18	H34	1.090634
C19	H36	1.088183
C19	H37	1.087677
C19	H35	1.089612

Solvation input


CPCM Dielectric	-0.03041052Eh
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	-1280.65201888	Eh
Nuclear Repulsion	1693.01420235	Eh
Electronic Energy	-2973.66622123	Eh
One Electron Energy	-5118.85487205	Eh
Two Electron Energy	2145.18865082	Eh
Potential Energy	-2556.58909795	Eh
Kinetic Energy	1275.93707907	Eh
Virial Ratio	2.00369528
Dispersion correction	-0.017595137	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.55155	20.48220	-0.06935
y	-5.48138	6.26404	0.78266
z	0.46579	-1.43793	-0.97214
μ [Debye]			3.17716

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1280.65201888	Eh
Final Single Point Energy	-1280.66961401
CPCM Dielectric	-0.03041052	Eh
Nuclear Repulsion	1693.01420235	Eh
Dispersion correction	-0.017595137	Eh

Report data

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