ethofumesate_CONF110_water

Title:	ethofumesate_CONF110_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367879
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_CONF110_water
S	3.704031	-0.007770	0.658990
O	-2.498827	1.086318	-0.918823
O	-3.470833	-0.188828	0.738767
O	2.836641	-0.078471	-0.716867
O	2.811257	0.246925	1.771480
O	4.518151	-1.203603	0.654441
C	-2.023577	-1.246048	-0.874213
C	-3.106278	-0.175267	-0.590531
C	-0.781854	-0.403625	-0.769415
C	-2.180048	-1.738796	-2.316445
C	-2.046615	-2.428604	0.082986
C	-1.152812	0.929758	-0.839095
C	0.548758	-0.752839	-0.692992
C	-0.227089	1.954176	-0.846210
C	1.486894	0.272638	-0.709452
C	1.119320	1.605126	-0.787189
C	-4.603602	0.608656	1.067405
C	-5.073436	0.233898	2.451360
C	4.717996	1.405109	0.350868
H	-3.983396	-0.274616	-1.240157
H	-1.352207	-2.395676	-2.584767
H	-3.108098	-2.301920	-2.430423
H	-2.197377	-0.914114	-3.030525
H	-3.005712	-2.946574	0.044670
H	-1.279020	-3.146396	-0.209219
H	-1.850957	-2.140045	1.114288
H	0.862642	-1.788550	-0.643138
H	-0.525970	2.992187	-0.901754
H	1.874556	2.380729	-0.808742
H	-4.347765	1.672083	1.030645
H	-5.402244	0.439464	0.335661
H	-5.378794	-0.811654	2.501130
H	-4.298151	0.404290	3.198959
H	-5.933843	0.846106	2.720940
H	5.397420	1.517852	1.195068
H	5.288608	1.247276	-0.561531
H	4.092621	2.290567	0.260604

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	1.446661
S1	O5	1.448982
S1	O4	1.627988
S1	C19	1.766152
O2	C8	1.438183
O2	C12	1.357433
O3	C17	1.423780
O3	C8	1.378447
O4	C15	1.394686
C7	C11	1.521578
C7	C10	1.532096
C7	C8	1.548964
C7	C9	1.504173
C8	H20	1.096002
C9	C12	1.385776
C9	C13	1.377795
C10	H21	1.090325
C10	H23	1.091014
C10	H22	1.091502
C11	H26	1.088638
C11	H24	1.090701
C11	H25	1.090785
C12	C14	1.380741
C13	H27	1.083377
C13	C15	1.389954
C14	C16	1.392170
C14	H28	1.081611
C15	C16	1.384441
C16	H29	1.082777
C17	C18	1.508814
C17	H30	1.094386
C17	H31	1.096314
C18	H33	1.090415
C18	H34	1.089850
C18	H32	1.090367
C19	H36	1.087649
C19	H35	1.089496
C19	H37	1.087786

Solvation input


CPCM Dielectric	-0.03970842Eh
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	-1280.64949971	Eh
Nuclear Repulsion	1684.77123808	Eh
Electronic Energy	-2965.42073779	Eh
One Electron Energy	-5102.16635382	Eh
Two Electron Energy	2136.74561603	Eh
Potential Energy	-2556.57120267	Eh
Kinetic Energy	1275.92170297	Eh
Virial Ratio	2.00370540
Dispersion correction	-0.017667833	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.66922	22.71988	-0.94934
y	-2.61780	4.04970	1.43190
z	0.47727	-1.77261	-1.29534
μ [Debye]			5.46899

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1280.64949971	Eh
Final Single Point Energy	-1280.66716754
CPCM Dielectric	-0.03970842	Eh
Nuclear Repulsion	1684.77123808	Eh
Dispersion correction	-0.017667833	Eh

Report data

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