ethofumesate_CONF26_octanol

Title:	ethofumesate_CONF26_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367896
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_CONF26_octanol
S	3.662819	-0.020661	0.702470
O	-2.568078	0.877926	-0.699746
O	-3.337165	-0.474608	1.003620
O	2.857855	0.283453	-0.674766
O	2.947359	-1.026606	1.458473
O	5.012097	-0.270559	0.251184
C	-1.879606	-1.396322	-0.685293
C	-3.044369	-0.430627	-0.338618
C	-0.715921	-0.442478	-0.631472
C	-2.062222	-1.894007	-2.123235
C	-1.751088	-2.578925	0.263085
C	-1.217758	0.849923	-0.676363
C	0.644171	-0.664095	-0.612639
C	-0.398019	1.960318	-0.709591
C	1.477086	0.451264	-0.637485
C	0.975854	1.741448	-0.691173
C	-4.612662	0.014209	1.399734
C	-4.697770	1.522408	1.515300
C	3.590979	1.520156	1.565851
H	-3.938701	-0.612320	-0.946125
H	-2.184809	-1.070868	-2.829383
H	-1.195137	-2.475248	-2.439296
H	-2.942166	-2.535977	-2.200579
H	-0.935963	-3.226009	-0.065121
H	-1.536039	-2.276032	1.286584
H	-2.660081	-3.182657	0.267686
H	1.053466	-1.666644	-0.599200
H	-0.798142	2.964665	-0.749914
H	1.656767	2.582624	-0.722644
H	-5.383410	-0.358161	0.714253
H	-4.804790	-0.438757	2.373726
H	-3.907019	1.918052	2.154259
H	-4.644044	2.023471	0.549308
H	-5.653637	1.789940	1.968945
H	2.560189	1.767435	1.811200
H	4.159883	1.399325	2.488159
H	4.042487	2.301488	0.958519

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	1.444527
S1	O5	1.447532
S1	O4	1.623955
S1	C19	1.767683
O2	C12	1.350813
O2	C8	1.438603
O3	C17	1.422231
O3	C8	1.374506
O4	C15	1.391429
C7	C11	1.521344
C7	C10	1.532552
C7	C8	1.552232
C7	C9	1.505615
C8	H20	1.096315
C9	C12	1.387139
C9	C13	1.378158
C10	H21	1.091435
C10	H23	1.091975
C10	H22	1.090675
C11	H25	1.088825
C11	H26	1.091229
C11	H24	1.091268
C12	C14	1.380599
C13	C15	1.392261
C13	H27	1.082962
C14	C16	1.391320
C14	H28	1.081867
C15	C16	1.385168
C16	H29	1.082686
C17	H31	1.091216
C17	C18	1.515013
C17	H30	1.096629
C18	H32	1.090912
C18	H34	1.091352
C18	H33	1.089537
C19	H37	1.087746
C19	H36	1.090369
C19	H35	1.088058

Solvation input


CPCM Dielectric	-0.03141655Eh
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	-1280.65190231	Eh
Nuclear Repulsion	1701.39718040	Eh
Electronic Energy	-2982.04908271	Eh
One Electron Energy	-5134.85769667	Eh
Two Electron Energy	2152.80861396	Eh
Potential Energy	-2556.58329531	Eh
Kinetic Energy	1275.93139301	Eh
Virial Ratio	2.00369966
Dispersion correction	-0.018524902	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.71936	23.45105	-2.26831
y	-0.81840	2.22977	1.41137
z	2.61087	-2.42464	0.18624
μ [Debye]			6.80703

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1280.65190231	Eh
Final Single Point Energy	-1280.67042721
CPCM Dielectric	-0.03141655	Eh
Nuclear Repulsion	1701.3971804	Eh
Dispersion correction	-0.018524902	Eh

Report data

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