ethofumesate_CONF78_water

Title:	ethofumesate_CONF78_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367868
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_CONF78_water
S	3.607680	0.377776	0.789470
O	-2.502103	0.800466	-1.207429
O	-3.404341	-0.085456	0.721733
O	2.876858	0.018066	-0.616162
O	5.011223	0.203223	0.490261
O	3.125874	1.658945	1.264588
C	-1.923325	-1.429870	-0.619578
C	-3.051847	-0.371477	-0.580405
C	-0.721617	-0.528839	-0.710049
C	-2.051294	-2.245223	-1.910178
C	-1.898770	-2.359722	0.584474
C	-1.152024	0.733926	-1.084897
C	0.621421	-0.783981	-0.538332
C	-0.275993	1.776706	-1.312597
C	1.508982	0.266245	-0.749379
C	1.081890	1.525242	-1.137700
C	-4.566922	0.721191	0.876930
C	-5.003231	0.665809	2.320194
C	3.057066	-0.901116	1.879674
H	-3.928178	-0.658015	-1.172931
H	-2.109961	-1.606922	-2.793093
H	-1.190215	-2.903127	-2.030439
H	-2.948871	-2.865675	-1.883608
H	-2.835744	-2.910453	0.676904
H	-1.101511	-3.094315	0.462456
H	-1.716541	-1.831376	1.518856
H	0.980907	-1.766721	-0.256318
H	-0.621461	2.757273	-1.611098
H	1.800995	2.313490	-1.315422
H	-4.359007	1.755246	0.585030
H	-5.365096	0.351376	0.222842
H	-5.890824	1.283431	2.455826
H	-5.253765	-0.351057	2.623600
H	-4.230061	1.046100	2.988630
H	1.984430	-0.820288	2.041223
H	3.312359	-1.871027	1.459142
H	3.576546	-0.761668	2.827401

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	O5	1.445658
S1	O6	1.448885
S1	C19	1.768413
S1	O4	1.624590
O2	C8	1.438342
O2	C12	1.357260
O3	C17	1.423503
O3	C8	1.378994
O4	C15	1.396576
C7	C11	1.521502
C7	C8	1.547673
C7	C10	1.531935
C7	C9	1.504707
C8	H20	1.095969
C9	C13	1.377801
C9	C12	1.385762
C10	H22	1.090302
C10	H21	1.091059
C10	H23	1.091472
C11	H26	1.088773
C11	H24	1.090765
C11	H25	1.090934
C12	C14	1.380821
C13	H27	1.083762
C13	C15	1.391143
C14	C16	1.392002
C14	H28	1.081648
C15	C16	1.385018
C16	H29	1.081680
C17	C18	1.508789
C17	H30	1.094397
C17	H31	1.096210
C18	H33	1.090339
C18	H34	1.090514
C18	H32	1.089805
C19	H36	1.087543
C19	H35	1.087740
C19	H37	1.089721

Solvation input


CPCM Dielectric	-0.03926079Eh
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	-1280.65145200	Eh
Nuclear Repulsion	1694.74718037	Eh
Electronic Energy	-2975.39863237	Eh
One Electron Energy	-5121.28188897	Eh
Two Electron Energy	2145.88325660	Eh
Potential Energy	-2556.57102421	Eh
Kinetic Energy	1275.91957221	Eh
Virial Ratio	2.00370860
Dispersion correction	-0.018132231	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.75589	24.93398	-2.82191
y	-11.54683	9.39075	-2.15608
z	5.96360	-5.52445	0.43914
μ [Debye]			9.09548

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1280.651452	Eh
Final Single Point Energy	-1280.66958423
CPCM Dielectric	-0.03926079	Eh
Nuclear Repulsion	1694.74718037	Eh
Dispersion correction	-0.018132231	Eh

Report data

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