ethofumesate_CONF35_gas

Title:	ethofumesate_CONF35_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367912
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_CONF35_gas
S	3.589449	-0.172824	0.878348
O	-2.506973	0.892750	-0.992188
O	-3.411133	-0.258492	0.786122
O	2.901577	0.281474	-0.527564
O	2.998639	-1.410562	1.327175
O	4.999268	-0.062875	0.623980
C	-1.853452	-1.371676	-0.664764
C	-3.019204	-0.358058	-0.525244
C	-0.682233	-0.425217	-0.650436
C	-1.943959	-2.055744	-2.033566
C	-1.808664	-2.413518	0.444865
C	-1.162433	0.856472	-0.868610
C	0.669379	-0.659563	-0.522205
C	-0.321363	1.946407	-0.962826
C	1.526356	0.435066	-0.605860
C	1.043158	1.716481	-0.823979
C	-4.559963	0.531534	1.022248
C	-4.991811	0.335240	2.457151
C	3.078010	1.128767	1.983707
H	-3.872230	-0.599848	-1.174974
H	-2.008657	-1.331880	-2.846914
H	-1.062291	-2.671723	-2.211014
H	-2.820426	-2.704995	-2.086181
H	-1.669764	-1.963571	1.424917
H	-2.723322	-3.007081	0.468558
H	-0.979901	-3.101368	0.271096
H	1.058179	-1.657192	-0.369140
H	-0.703255	2.942612	-1.138376
H	1.741251	2.540189	-0.898069
H	-4.349876	1.588704	0.829818
H	-5.368322	0.234459	0.339254
H	-5.874876	0.939157	2.665455
H	-5.239898	-0.706431	2.658164
H	-4.207788	0.639321	3.149985
H	1.995161	1.138539	2.082586
H	3.529819	0.916555	2.951042
H	3.438121	2.084926	1.612681

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	1.436796
S1	O5	1.443086
S1	O4	1.629768
S1	C19	1.782562
O2	C12	1.350694
O2	C8	1.430013
O3	C8	1.372298
O3	C17	1.414110
O4	C15	1.385985
C7	C8	1.551085
C7	C11	1.522733
C7	C10	1.532893
C7	C9	1.505903
C8	H20	1.099211
C9	C12	1.385972
C9	C13	1.377758
C10	H21	1.090734
C10	H23	1.092012
C10	H22	1.090072
C11	H24	1.087312
C11	H25	1.090632
C11	H26	1.090954
C12	C14	1.379940
C13	C15	1.392703
C13	H27	1.081600
C14	C16	1.390706
C14	H28	1.081242
C15	C16	1.386752
C16	H29	1.082274
C17	C18	1.511281
C17	H30	1.094886
C17	H31	1.099172
C18	H34	1.089576
C18	H32	1.089913
C18	H33	1.089510
C19	H37	1.087005
C19	H36	1.088532
C19	H35	1.087398

Total SCF energy

	Value	Units
Total Energy	-1280.63183408	Eh
Nuclear Repulsion	1699.60523352	Eh
Electronic Energy	-2980.23706760	Eh
One Electron Energy	-5130.37956343	Eh
Two Electron Energy	2150.14249583	Eh
Potential Energy	-2556.60561158	Eh
Kinetic Energy	1275.97377750	Eh
Virial Ratio	2.00365059
Dispersion correction	-0.018212591	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.16809	25.15891	-2.00918
y	-3.05742	3.91863	0.86120
z	5.20851	-4.85138	0.35713
μ [Debye]			5.62996

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1280.63183408	Eh
Final Single Point Energy	-1280.65004667
Nuclear Repulsion	1699.60523352	Eh
Dispersion correction	-0.018212591	Eh

Report data

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