ethofumesate_CONF51_water

Title:	ethofumesate_CONF51_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367872
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_CONF51_water
S	3.716566	0.348924	0.627770
O	-2.558659	0.776344	-0.860237
O	-3.437312	-0.408001	0.917950
O	2.851901	0.027896	-0.708578
O	5.083114	0.154667	0.197333
O	3.308286	1.630928	1.164446
C	-1.914788	-1.502565	-0.611770
C	-3.073309	-0.489955	-0.408344
C	-0.736451	-0.568826	-0.638122
C	-2.072404	-2.161698	-1.986153
C	-1.817465	-2.569174	0.469162
C	-1.205937	0.721822	-0.815536
C	0.618157	-0.813998	-0.577256
C	-0.359670	1.805068	-0.947177
C	1.476856	0.272454	-0.707548
C	1.009123	1.562416	-0.897399
C	-4.718066	0.150759	1.197448
C	-4.718256	1.660350	1.310044
C	3.238604	-0.937827	1.741701
H	-3.940691	-0.712224	-1.038458
H	-2.957208	-2.800671	-2.005890
H	-2.172612	-1.423669	-2.783613
H	-1.204253	-2.781389	-2.212733
H	-1.615591	-2.151558	1.454199
H	-2.731960	-3.161040	0.525748
H	-1.002668	-3.253756	0.229309
H	1.008311	-1.816107	-0.445300
H	-0.736270	2.808639	-1.088764
H	1.702235	2.383565	-1.019208
H	-5.439837	-0.176340	0.441189
H	-5.027736	-0.287999	2.146674
H	-5.690880	1.989551	1.676171
H	-3.965484	2.004963	2.019718
H	-4.543673	2.152512	0.354561
H	3.467429	-1.904606	1.298995
H	3.814316	-0.805504	2.657285
H	2.177529	-0.861172	1.969671

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	1.623740
S1	O5	1.445844
S1	O6	1.448533
S1	C19	1.767772
O2	C12	1.354558
O2	C8	1.439648
O3	C17	1.425013
O3	C8	1.377777
O4	C15	1.396624
C7	C11	1.521690
C7	C8	1.552073
C7	C10	1.532393
C7	C9	1.503676
C8	H20	1.094897
C9	C12	1.384798
C9	C13	1.377961
C10	H22	1.091179
C10	H21	1.091583
C10	H23	1.090432
C11	H24	1.088786
C11	H25	1.090783
C11	H26	1.090906
C12	C14	1.380912
C13	H27	1.083446
C13	C15	1.390941
C14	C16	1.391026
C14	H28	1.081217
C15	C16	1.385215
C16	H29	1.081447
C17	C18	1.513784
C17	H30	1.095388
C17	H31	1.090612
C18	H33	1.090441
C18	H32	1.090147
C18	H34	1.088876
C19	H35	1.087663
C19	H37	1.087992
C19	H36	1.089609

Solvation input


CPCM Dielectric	-0.03874837Eh
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	-1280.64914779	Eh
Nuclear Repulsion	1697.13190240	Eh
Electronic Energy	-2977.78105019	Eh
One Electron Energy	-5126.10217898	Eh
Two Electron Energy	2148.32112880	Eh
Potential Energy	-2556.57952343	Eh
Kinetic Energy	1275.93037564	Eh
Virial Ratio	2.00369830
Dispersion correction	-0.018494776	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.25713	24.40018	-2.85695
y	-10.15000	7.93425	-2.21575
z	3.84075	-3.35844	0.48231
μ [Debye]			9.27123

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1280.64914779	Eh
Final Single Point Energy	-1280.66764256
CPCM Dielectric	-0.03874837	Eh
Nuclear Repulsion	1697.1319024	Eh
Dispersion correction	-0.018494776	Eh

Report data

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