ethofumesate_CONF25_gas

Title:	ethofumesate_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367916
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_CONF25_gas
S	3.626434	-0.026346	0.686301
O	-2.590967	0.848754	-0.771536
O	-3.335264	-0.485080	0.963137
O	2.845529	0.346582	-0.697868
O	2.908430	-1.068484	1.378013
O	4.995733	-0.189454	0.280721
C	-1.861078	-1.410253	-0.695344
C	-3.039565	-0.452340	-0.375336
C	-0.715386	-0.434877	-0.663673
C	-2.030016	-1.947261	-2.121885
C	-1.714721	-2.561310	0.289535
C	-1.240967	0.845678	-0.743731
C	0.645929	-0.635153	-0.630617
C	-0.436498	1.964919	-0.805039
C	1.467611	0.487557	-0.681664
C	0.940336	1.766063	-0.774122
C	-4.575003	0.064827	1.364821
C	-4.544438	1.564501	1.594640
C	3.456838	1.486142	1.611247
H	-3.931201	-0.663501	-0.981824
H	-2.167875	-1.143364	-2.846168
H	-1.148708	-2.513307	-2.423559
H	-2.892775	-2.613623	-2.187019
H	-2.611028	-3.182429	0.309840
H	-0.884120	-3.201049	-0.012604
H	-1.516815	-2.213826	1.300504
H	1.072209	-1.627810	-0.573464
H	-0.854111	2.959612	-0.876732
H	1.609303	2.614875	-0.835040
H	-5.355738	-0.191340	0.635763
H	-4.831716	-0.443777	2.295768
H	-5.488188	1.883143	2.039514
H	-3.743605	1.835063	2.282349
H	-4.402960	2.123451	0.671843
H	2.405321	1.695571	1.794327
H	3.969055	1.341714	2.560634
H	3.922900	2.300744	1.062854

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	1.437386
S1	O5	1.442237
S1	O4	1.632425
S1	C19	1.780985
O2	C12	1.350290
O2	C8	1.432152
O3	C8	1.371138
O3	C17	1.414461
O4	C15	1.385206
C7	C8	1.552042
C7	C11	1.521952
C7	C10	1.533603
C7	C9	1.504982
C8	H20	1.098832
C9	C12	1.386530
C9	C13	1.376365
C10	H21	1.090798
C10	H23	1.092078
C10	H22	1.090009
C11	H26	1.087185
C11	H24	1.090673
C11	H25	1.091078
C12	C14	1.379721
C13	C15	1.392209
C13	H27	1.081827
C14	C16	1.391464
C14	H28	1.081182
C15	C16	1.386054
C16	H29	1.082455
C17	C18	1.517489
C17	H30	1.098496
C17	H31	1.091440
C18	H33	1.089716
C18	H32	1.090921
C18	H34	1.088116
C19	H37	1.086980
C19	H36	1.088376
C19	H35	1.087689

Total SCF energy

	Value	Units
Total Energy	-1280.62979723	Eh
Nuclear Repulsion	1705.78701348	Eh
Electronic Energy	-2986.41681072	Eh
One Electron Energy	-5142.89781054	Eh
Two Electron Energy	2156.48099983	Eh
Potential Energy	-2556.60703575	Eh
Kinetic Energy	1275.97723852	Eh
Virial Ratio	2.00364627
Dispersion correction	-0.018619882	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.36894	23.58345	-1.78549
y	-0.87734	1.81905	0.94171
z	3.17947	-2.92096	0.25851
μ [Debye]			5.17280

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1280.62979723	Eh
Final Single Point Energy	-1280.64841712
Nuclear Repulsion	1705.78701348	Eh
Dispersion correction	-0.018619882	Eh

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