ethofumesate_CONF101_water

Title:	ethofumesate_CONF101_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367880
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_CONF101_water
S	3.816332	0.064491	-0.080917
O	-2.385335	0.543973	-1.230477
O	-3.767107	-0.039284	0.517503
O	2.650508	0.651103	0.891324
O	3.423778	-1.256181	-0.534428
O	4.123495	1.058641	-1.091834
C	-1.838511	-1.400999	0.033054
C	-3.003654	-0.539217	-0.515783
C	-0.730711	-0.384365	0.029084
C	-1.512698	-2.508540	-0.973842
C	-2.105049	-2.006746	1.404371
C	-1.127057	0.693910	-0.746262
C	0.532571	-0.420618	0.576017
C	-0.304497	1.776620	-0.985442
C	1.369032	0.662994	0.333066
C	0.972305	1.747110	-0.431873
C	-4.978638	0.598113	0.126724
C	-5.818295	0.831398	1.358736
C	5.107093	-0.032341	1.113382
H	-3.625363	-1.074590	-1.242302
H	-1.347842	-2.113187	-1.977256
H	-0.609274	-3.039103	-0.671918
H	-2.327363	-3.232856	-1.025728
H	-2.251345	-1.252804	2.175670
H	-2.981275	-2.655883	1.384701
H	-1.253661	-2.620248	1.701773
H	0.866487	-1.255877	1.179421
H	-0.628794	2.618349	-1.582377
H	1.644273	2.580331	-0.586113
H	-4.769430	1.548827	-0.372639
H	-5.516489	-0.035220	-0.588102
H	-5.312101	1.483385	2.071033
H	-6.753907	1.312929	1.075648
H	-6.062488	-0.105940	1.859280
H	5.308660	0.957856	1.516025
H	4.822476	-0.719823	1.906762
H	5.992856	-0.407279	0.601693

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	O4	1.627425
S1	O5	1.450498
S1	C19	1.761190
S1	O6	1.450737
O2	C8	1.437500
O2	C12	1.356543
O3	C17	1.423654
O3	C8	1.378577
O4	C15	1.397846
C7	C8	1.549661
C7	C11	1.522656
C7	C10	1.531875
C7	C9	1.503589
C8	H20	1.095891
C9	C13	1.377073
C9	C12	1.385976
C10	H21	1.091018
C10	H23	1.091332
C10	H22	1.090335
C11	H26	1.090731
C11	H24	1.088455
C11	H25	1.090659
C12	C14	1.380606
C13	H27	1.083168
C13	C15	1.390290
C14	H28	1.081669
C14	C16	1.391953
C15	C16	1.384858
C16	H29	1.081475
C17	H30	1.094070
C17	H31	1.096071
C17	C18	1.509072
C18	H34	1.090311
C18	H32	1.090269
C18	H33	1.089670
C19	H37	1.089486
C19	H36	1.087699
C19	H35	1.087769

Solvation input


CPCM Dielectric	-0.03674684Eh
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	-1280.64990858	Eh
Nuclear Repulsion	1688.61548223	Eh
Electronic Energy	-2969.26539080	Eh
One Electron Energy	-5110.16333782	Eh
Two Electron Energy	2140.89794702	Eh
Potential Energy	-2556.58909382	Eh
Kinetic Energy	1275.93918525	Eh
Virial Ratio	2.00369197
Dispersion correction	-0.017645219	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.36104	22.83305	-0.52799
y	-7.35693	6.85671	-0.50022
z	7.08964	-5.57430	1.51534
μ [Debye]			4.27238

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1280.64990858	Eh
Final Single Point Energy	-1280.66755379
CPCM Dielectric	-0.03674684	Eh
Nuclear Repulsion	1688.61548223	Eh
Dispersion correction	-0.017645219	Eh

Report data

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