ethofumesate_CONF44_water

Title:	ethofumesate_CONF44_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367874
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_water
S	3.538857	-0.004105	0.908596
O	-2.511223	0.960009	-1.023048
O	-3.327946	-0.186859	0.802172
O	2.876393	0.151166	-0.565088
O	2.695418	-0.847375	1.730890
O	4.894811	-0.414582	0.621512
C	-1.916641	-1.325029	-0.773668
C	-3.040967	-0.288439	-0.542661
C	-0.719164	-0.415191	-0.733280
C	-2.059320	-1.913686	-2.180967
C	-1.876272	-2.443402	0.255938
C	-1.159026	0.886650	-0.922433
C	0.623806	-0.686547	-0.600120
C	-0.290688	1.955866	-1.005033
C	1.503602	0.389152	-0.663402
C	1.069286	1.687416	-0.872170
C	-4.484125	0.576522	1.128014
C	-4.798426	0.367538	2.588968
C	3.518993	1.644617	1.542154
H	-3.943920	-0.490450	-1.129425
H	-2.964498	-2.518936	-2.254097
H	-2.110216	-1.138262	-2.946615
H	-1.206684	-2.553328	-2.410670
H	-1.687279	-2.081123	1.264711
H	-2.810367	-3.006497	0.260479
H	-1.077597	-3.141828	0.002453
H	0.985479	-1.698313	-0.466845
H	-0.641576	2.966968	-1.161586
H	1.787120	2.495689	-0.928863
H	-4.313691	1.638685	0.926816
H	-5.327432	0.256206	0.505403
H	-5.681704	0.946088	2.858071
H	-5.005490	-0.680212	2.808183
H	-3.978392	0.699022	3.226371
H	4.050599	1.630475	2.493032
H	4.026048	2.309583	0.847901
H	2.493803	1.968460	1.706221

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	1.445517
S1	O5	1.448676
S1	O4	1.623180
S1	C19	1.766373
O2	C8	1.438757
O2	C12	1.357918
O3	C8	1.378859
O3	C17	1.423262
O4	C15	1.396731
C7	C8	1.546607
C7	C11	1.520683
C7	C10	1.532111
C7	C9	1.504456
C8	H20	1.095639
C9	C12	1.387100
C9	C13	1.376566
C10	H23	1.090364
C10	H22	1.090912
C10	H21	1.091340
C11	H24	1.088388
C11	H25	1.090702
C11	H26	1.090842
C12	C14	1.379876
C13	H27	1.082700
C13	C15	1.391105
C14	C16	1.392569
C14	H28	1.081646
C15	C16	1.384812
C16	H29	1.082499
C17	C18	1.508922
C17	H30	1.094403
C17	H31	1.096090
C18	H34	1.090239
C18	H32	1.089641
C18	H33	1.090280
C19	H36	1.086863
C19	H35	1.089483
C19	H37	1.087569

Solvation input


CPCM Dielectric	-0.03833375Eh
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	-1280.65150308	Eh
Nuclear Repulsion	1698.61043301	Eh
Electronic Energy	-2979.26193609	Eh
One Electron Energy	-5129.42530672	Eh
Two Electron Energy	2150.16337062	Eh
Potential Energy	-2556.58677523	Eh
Kinetic Energy	1275.93527215	Eh
Virial Ratio	2.00369629
Dispersion correction	-0.018094218	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.51889	23.36870	-2.15019
y	-2.09356	3.79407	1.70050
z	3.68728	-3.86306	-0.17578
μ [Debye]			6.98229

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1280.65150308	Eh
Final Single Point Energy	-1280.6695973
CPCM Dielectric	-0.03833375	Eh
Nuclear Repulsion	1698.61043301	Eh
Dispersion correction	-0.018094218	Eh

Report data

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