ethofumesate_CONF44_octanol

Title:	ethofumesate_CONF44_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367892
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_CONF44_octanol
S	3.543060	-0.014116	0.886741
O	-2.518257	0.955795	-1.022333
O	-3.338985	-0.193988	0.796728
O	2.868282	0.183917	-0.576848
O	2.696834	-0.862562	1.697655
O	4.891825	-0.422153	0.576105
C	-1.912598	-1.325964	-0.765742
C	-3.043748	-0.293501	-0.542117
C	-0.720336	-0.408123	-0.731188
C	-2.051842	-1.926210	-2.168429
C	-1.867267	-2.434366	0.274682
C	-1.170515	0.890403	-0.922532
C	0.624692	-0.669656	-0.601496
C	-0.308366	1.964739	-1.008625
C	1.498870	0.410932	-0.668355
C	1.053508	1.705587	-0.878201
C	-4.484598	0.582099	1.119698
C	-4.812513	0.365953	2.576627
C	3.539045	1.621011	1.556939
H	-3.941665	-0.500414	-1.136429
H	-2.951063	-2.541344	-2.237917
H	-2.111309	-1.157049	-2.940183
H	-1.194258	-2.559794	-2.397978
H	-1.676259	-2.061616	1.279386
H	-2.800250	-2.999734	0.289736
H	-1.068716	-3.135816	0.027565
H	0.995334	-1.678226	-0.467806
H	-0.667020	2.973194	-1.166924
H	1.765871	2.518590	-0.941029
H	-4.298678	1.643899	0.928122
H	-5.329774	0.279980	0.489312
H	-5.688622	0.955892	2.845912
H	-5.036921	-0.680512	2.786023
H	-3.991257	0.678688	3.222210
H	4.052814	1.576880	2.517086
H	4.069868	2.294755	0.889596
H	2.516538	1.958241	1.711969

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	1.442968
S1	O5	1.446907
S1	O4	1.623772
S1	C19	1.767151
O2	C8	1.437876
O2	C12	1.353013
O3	C8	1.374618
O3	C17	1.420933
O4	C15	1.391114
C7	C8	1.547737
C7	C11	1.520885
C7	C10	1.532062
C7	C9	1.505030
C8	H20	1.096483
C9	C12	1.387603
C9	C13	1.376343
C10	H23	1.090675
C10	H22	1.091215
C10	H21	1.091704
C11	H24	1.088511
C11	H25	1.091020
C11	H26	1.091230
C12	C14	1.380185
C13	H27	1.082803
C13	C15	1.391520
C14	C16	1.392433
C14	H28	1.081976
C15	C16	1.385104
C16	H29	1.082766
C17	C18	1.508937
C17	H30	1.094846
C17	H31	1.096807
C18	H34	1.090432
C18	H32	1.090004
C18	H33	1.090548
C19	H36	1.086762
C19	H35	1.089857
C19	H37	1.087786

Solvation input


CPCM Dielectric	-0.03121724Eh
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	-1280.65413894	Eh
Nuclear Repulsion	1699.02538378	Eh
Electronic Energy	-2979.67952272	Eh
One Electron Energy	-5130.12033484	Eh
Two Electron Energy	2150.44081213	Eh
Potential Energy	-2556.61257401	Eh
Kinetic Energy	1275.95843506	Eh
Virial Ratio	2.00368014
Dispersion correction	-0.018092621	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.43785	23.38491	-2.05295
y	-2.13890	3.73081	1.59191
z	3.88910	-3.95910	-0.07000
μ [Debye]			6.60558

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1280.65413894	Eh
Final Single Point Energy	-1280.67223156
CPCM Dielectric	-0.03121724	Eh
Nuclear Repulsion	1699.02538378	Eh
Dispersion correction	-0.018092621	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License