ethofumesate_CONF26_water

Title:	ethofumesate_CONF26_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367876
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_CONF26_water
S	3.683066	-0.044067	0.636149
O	-2.554003	0.906960	-0.669835
O	-3.363341	-0.460349	1.006653
O	2.877038	0.296924	-0.730806
O	3.009391	-1.121634	1.333091
O	5.044323	-0.227831	0.183914
C	-1.860425	-1.372388	-0.659164
C	-3.032888	-0.407845	-0.330952
C	-0.701409	-0.415070	-0.634741
C	-2.046101	-1.915535	-2.079234
C	-1.706703	-2.525660	0.322345
C	-1.199988	0.877218	-0.666920
C	0.657659	-0.641680	-0.643385
C	-0.377853	1.986112	-0.707764
C	1.492188	0.470911	-0.674393
C	0.995789	1.763702	-0.709376
C	-4.659465	0.011227	1.362820
C	-4.754467	1.514706	1.516700
C	3.547034	1.446162	1.575846
H	-3.912225	-0.587794	-0.959075
H	-2.187291	-1.115190	-2.807191
H	-1.170996	-2.491420	-2.381720
H	-2.915937	-2.573076	-2.128347
H	-0.883986	-3.166653	0.002367
H	-1.484348	-2.189074	1.333589
H	-2.605468	-3.142726	0.353669
H	1.060582	-1.646518	-0.646275
H	-0.774830	2.991784	-0.737043
H	1.678452	2.603151	-0.740394
H	-5.396205	-0.344144	0.633790
H	-4.890934	-0.469627	2.314033
H	-3.994935	1.893780	2.201192
H	-4.660333	2.041920	0.568215
H	-5.730127	1.766019	1.934562
H	2.507056	1.635172	1.832136
H	4.123880	1.304270	2.489709
H	3.960341	2.274886	1.005727

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	1.446135
S1	O5	1.449385
S1	O4	1.623121
S1	C19	1.767008
O2	C12	1.354345
O2	C8	1.439752
O3	C17	1.424492
O3	C8	1.378819
O4	C15	1.396876
C7	C11	1.522178
C7	C10	1.531693
C7	C8	1.553298
C7	C9	1.503453
C8	H20	1.095515
C9	C12	1.385505
C9	C13	1.377858
C10	H21	1.091058
C10	H23	1.091507
C10	H22	1.090390
C11	H25	1.088736
C11	H26	1.090656
C11	H24	1.090927
C12	C14	1.381021
C13	C15	1.391136
C13	H27	1.082615
C14	C16	1.391532
C14	H28	1.081584
C15	C16	1.385260
C16	H29	1.082435
C17	C18	1.514316
C17	H30	1.095700
C17	H31	1.090690
C18	H32	1.090466
C18	H34	1.090724
C18	H33	1.089238
C19	H37	1.087493
C19	H36	1.089968
C19	H35	1.087641

Solvation input


CPCM Dielectric	-0.03803968Eh
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	-1280.64924252	Eh
Nuclear Repulsion	1700.40161094	Eh
Electronic Energy	-2981.05085346	Eh
One Electron Energy	-5132.93140263	Eh
Two Electron Energy	2151.88054917	Eh
Potential Energy	-2556.57002589	Eh
Kinetic Energy	1275.92078337	Eh
Virial Ratio	2.00370592
Dispersion correction	-0.018522408	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.03044	23.60383	-2.42661
y	-0.98098	2.43758	1.45660
z	3.13391	-2.88496	0.24895
μ [Debye]			7.22160

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1280.64924252	Eh
Final Single Point Energy	-1280.66776493
CPCM Dielectric	-0.03803968	Eh
Nuclear Repulsion	1700.40161094	Eh
Dispersion correction	-0.018522408	Eh

Report data

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