ethofumesate_CONF106_gas

Title:	ethofumesate_CONF106_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367920
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_gas
S	3.714904	0.343629	-0.195992
O	-2.576851	0.613648	-1.312648
O	-3.832931	-0.059578	0.499920
O	2.499273	1.034421	0.650688
O	3.454650	-1.070539	-0.322247
O	3.990181	1.142160	-1.364782
C	-1.870614	-1.307090	-0.101856
C	-3.101664	-0.494521	-0.577949
C	-0.820870	-0.229315	-0.135260
C	-1.535174	-2.369864	-1.154903
C	-2.047134	-1.954910	1.264846
C	-1.309531	0.824340	-0.891429
C	0.457042	-0.188886	0.373826
C	-0.548039	1.939989	-1.174894
C	1.227771	0.936189	0.101754
C	0.747669	1.979698	-0.670825
C	-5.040230	0.606620	0.186431
C	-5.833122	0.790390	1.459750
C	4.975232	0.613399	1.026421
H	-3.733599	-1.054610	-1.281946
H	-1.437725	-1.937024	-2.151237
H	-0.590111	-2.858414	-0.917503
H	-2.310431	-3.138216	-1.192498
H	-2.880978	-2.657936	1.265428
H	-1.149170	-2.519149	1.521917
H	-2.219887	-1.221477	2.048755
H	0.859087	-0.998233	0.969373
H	-0.938274	2.754056	-1.769761
H	1.381455	2.833723	-0.866242
H	-4.838049	1.576882	-0.278255
H	-5.618872	0.017159	-0.538878
H	-6.078944	-0.167832	1.916563
H	-5.278230	1.383150	2.186309
H	-6.765977	1.311380	1.244913
H	4.716287	0.089338	1.942593
H	5.901622	0.210920	0.621533
H	5.087724	1.678404	1.211237

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	C19	1.776372
S1	O5	1.443449
S1	O4	1.634570
S1	O6	1.442047
O2	C12	1.352005
O2	C8	1.429423
O3	C17	1.414095
O3	C8	1.373218
O4	C15	1.388415
C7	C8	1.549973
C7	C11	1.522729
C7	C10	1.533270
C7	C9	1.504884
C8	H20	1.099388
C9	C12	1.385918
C9	C13	1.376177
C10	H21	1.090655
C10	H23	1.092155
C10	H22	1.090039
C11	H26	1.087327
C11	H24	1.090661
C11	H25	1.091233
C12	C14	1.380179
C13	H27	1.082293
C13	C15	1.390626
C14	C16	1.390871
C14	H28	1.081136
C15	C16	1.384300
C16	H29	1.081310
C17	H30	1.094632
C17	H31	1.099256
C17	C18	1.511221
C18	H32	1.089631
C18	H33	1.089568
C18	H34	1.089864
C19	H37	1.086760
C19	H35	1.086767
C19	H36	1.088174

Total SCF energy

	Value	Units
Total Energy	-1280.63196573	Eh
Nuclear Repulsion	1688.18781866	Eh
Electronic Energy	-2968.81978439	Eh
One Electron Energy	-5108.17523691	Eh
Two Electron Energy	2139.35545252	Eh
Potential Energy	-2556.61990079	Eh
Kinetic Energy	1275.98793506	Eh
Virial Ratio	2.00363956
Dispersion correction	-0.017639281	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.75181	22.24144	-0.51037
y	-7.14880	7.17136	0.02256
z	7.52004	-6.49215	1.02789
μ [Debye]			2.91759

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1280.63196573	Eh
Final Single Point Energy	-1280.64960501
Nuclear Repulsion	1688.18781866	Eh
Dispersion correction	-0.017639281	Eh

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