ethofumesate_CONF76_gas

Title:	ethofumesate_CONF76_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367905
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_CONF76_gas
S	3.664331	0.685419	0.603421
O	-2.518157	0.657335	-1.324573
O	-3.538061	0.128531	0.675125
O	2.824149	-0.136111	-0.527150
O	5.000637	0.171929	0.480221
O	3.377014	2.093843	0.489785
C	-1.997002	-1.431672	-0.309964
C	-3.109212	-0.371859	-0.528798
C	-0.777026	-0.580789	-0.541130
C	-2.092884	-2.490513	-1.414268
C	-2.035009	-2.094419	1.061023
C	-1.178416	0.590212	-1.162609
C	0.559424	-0.819099	-0.308058
C	-0.273295	1.543986	-1.582665
C	1.480841	0.139601	-0.719530
C	1.077509	1.303205	-1.356797
C	-4.631160	1.024655	0.607262
C	-5.176448	1.226684	2.002137
C	2.932297	0.076812	2.108989
H	-3.953657	-0.761773	-1.115014
H	-1.243185	-3.172018	-1.367172
H	-3.003193	-3.083713	-1.305427
H	-2.098012	-2.040778	-2.407974
H	-2.978333	-2.616785	1.223394
H	-1.238801	-2.837659	1.131190
H	-1.900622	-1.378288	1.868288
H	0.900144	-1.734504	0.161353
H	-0.598258	2.450347	-2.074506
H	1.813681	2.025139	-1.679421
H	-4.319953	1.981839	0.177204
H	-5.412846	0.616692	-0.048928
H	-6.012608	1.925130	1.976100
H	-5.532708	0.289468	2.428908
H	-4.417332	1.638497	2.666529
H	3.076601	-0.998706	2.172393
H	3.444696	0.565618	2.935748
H	1.874095	0.326863	2.140037

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	1.441916
S1	O5	1.436859
S1	C19	1.781295
S1	O4	1.630647
O2	C8	1.428931
O2	C12	1.351164
O3	C17	1.415100
O3	C8	1.372491
O4	C15	1.384740
C7	C8	1.551806
C7	C11	1.523248
C7	C10	1.532914
C7	C9	1.505251
C8	H20	1.099441
C9	C13	1.377393
C9	C12	1.385133
C10	H21	1.090255
C10	H23	1.090752
C10	H22	1.091968
C11	H24	1.090454
C11	H26	1.087465
C11	H25	1.091456
C12	C14	1.380354
C13	H27	1.083699
C13	C15	1.391914
C14	C16	1.390562
C14	H28	1.081202
C15	C16	1.386636
C16	H29	1.080381
C17	H30	1.094532
C17	H31	1.099114
C17	C18	1.511235
C18	H32	1.089802
C18	H34	1.089616
C18	H33	1.089692
C19	H37	1.087787
C19	H35	1.087006
C19	H36	1.088584

Total SCF energy

	Value	Units
Total Energy	-1280.63169922	Eh
Nuclear Repulsion	1692.23291375	Eh
Electronic Energy	-2972.86461297	Eh
One Electron Energy	-5115.54613852	Eh
Two Electron Energy	2142.68152555	Eh
Potential Energy	-2556.61006581	Eh
Kinetic Energy	1275.97836659	Eh
Virial Ratio	2.00364687
Dispersion correction	-0.018103987	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.79777	26.57249	-2.22528
y	-8.67523	7.81899	-0.85624
z	8.35810	-7.62283	0.73526
μ [Debye]			6.34210

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1280.63169922	Eh
Final Single Point Energy	-1280.64980321
Nuclear Repulsion	1692.23291375	Eh
Dispersion correction	-0.018103987	Eh

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