ethofumesate_CONF8_water

Title:	ethofumesate_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367867
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_CONF8_water
S	3.815756	-0.156409	0.080941
O	-2.419005	0.779617	-1.184315
O	-3.649216	-0.136207	0.539036
O	2.682232	0.778541	0.780267
O	3.911904	-1.383018	0.849069
O	3.535706	-0.247840	-1.338879
C	-1.746827	-1.331958	-0.328861
C	-2.965968	-0.426467	-0.623502
C	-0.673428	-0.287964	-0.184565
C	-1.451423	-2.183149	-1.568314
C	-1.907416	-2.226717	0.890418
C	-1.139631	0.891984	-0.742580
C	0.605111	-0.363885	0.321754
C	-0.359022	2.027013	-0.830049
C	1.397491	0.776587	0.235951
C	0.941750	1.949703	-0.338781
C	-4.886450	0.545579	0.362949
C	-5.652507	0.500278	1.662002
C	5.224663	0.862332	0.380894
H	-3.636888	-0.844657	-1.382536
H	-2.247406	-2.911268	-1.733629
H	-1.358699	-1.575012	-2.469439
H	-0.516732	-2.729074	-1.437101
H	-1.018548	-2.849145	1.002790
H	-2.031540	-1.663209	1.813467
H	-2.760219	-2.897076	0.777137
H	0.974038	-1.273512	0.780310
H	-0.732349	2.944149	-1.265465
H	1.591602	2.813491	-0.389204
H	-4.713167	1.583781	0.063697
H	-5.463396	0.066911	-0.436950
H	-6.598640	1.027751	1.543624
H	-5.875915	-0.524674	1.959362
H	-5.101885	0.982976	2.470035
H	6.098245	0.325959	0.013127
H	5.114716	1.801543	-0.156499
H	5.328407	1.041581	1.448931

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	O5	1.450460
S1	O6	1.450061
S1	C19	1.764320
S1	O4	1.627288
O2	C12	1.358144
O2	C8	1.438165
O3	C8	1.379338
O3	C17	1.423582
O4	C15	1.395293
C7	C8	1.546943
C7	C11	1.520863
C7	C10	1.532329
C7	C9	1.504304
C8	H20	1.095969
C9	C12	1.386003
C9	C13	1.377238
C10	H22	1.091080
C10	H21	1.091364
C10	H23	1.090366
C11	H25	1.088562
C11	H26	1.090636
C11	H24	1.090931
C12	C14	1.380323
C13	C15	1.391368
C13	H27	1.083421
C14	C16	1.392598
C14	H28	1.081711
C15	C16	1.383553
C16	H29	1.082118
C17	H30	1.094277
C17	H31	1.096279
C17	C18	1.508786
C18	H34	1.090458
C18	H32	1.089683
C18	H33	1.090349
C19	H36	1.087657
C19	H37	1.087932
C19	H35	1.089079

Solvation input


CPCM Dielectric	-0.03653160Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1280.64890381	Eh
Nuclear Repulsion	1689.06828721	Eh
Electronic Energy	-2969.71719103	Eh
One Electron Energy	-5111.03471291	Eh
Two Electron Energy	2141.31752189	Eh
Potential Energy	-2556.57069860	Eh
Kinetic Energy	1275.92179478	Eh
Virial Ratio	2.00370486
Dispersion correction	-0.017622523	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.32985	21.96994	-0.35990
y	-4.13651	5.23713	1.10062
z	3.00208	-2.85081	0.15127
μ [Debye]			2.96833

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1280.64890381	Eh
Final Single Point Energy	-1280.66652633
CPCM Dielectric	-0.0365316	Eh
Nuclear Repulsion	1689.06828721	Eh
Dispersion correction	-0.017622523	Eh

Report data

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