ethofumesate_CONF48_gas

Title:	ethofumesate_CONF48_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367911
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_CONF48_gas
S	3.742340	-0.179364	0.581614
O	-2.470170	1.141495	-0.661764
O	-3.292653	-0.136081	1.065936
O	2.919113	0.265610	-0.753880
O	3.020874	-1.225972	1.263901
O	5.088574	-0.364649	0.113495
C	-1.893636	-1.167231	-0.596554
C	-3.002508	-0.129920	-0.276866
C	-0.684926	-0.269798	-0.588116
C	-2.110651	-1.712660	-2.013089
C	-1.812142	-2.312620	0.402859
C	-1.123514	1.043520	-0.654939
C	0.660236	-0.564235	-0.595569
C	-0.244557	2.104502	-0.732245
C	1.555829	0.498345	-0.673090
C	1.115376	1.810888	-0.742467
C	-4.441213	0.596684	1.458024
C	-5.733689	-0.156130	1.198754
C	3.659374	1.298117	1.572315
H	-3.899334	-0.279840	-0.890971
H	-2.198008	-0.911557	-2.748273
H	-1.272998	-2.342971	-2.312128
H	-3.017864	-2.318756	-2.062268
H	-1.027412	-3.008032	0.101099
H	-1.582445	-1.966211	1.407539
H	-2.746611	-2.874035	0.438836
H	1.017483	-1.584608	-0.555445
H	-0.594309	3.125961	-0.790150
H	1.839320	2.611591	-0.822890
H	-4.324170	0.772212	2.528057
H	-4.463437	1.579777	0.976709
H	-5.727498	-1.127799	1.692232
H	-6.578809	0.412794	1.587640
H	-5.918539	-0.316646	0.135832
H	4.213317	1.099217	2.488147
H	4.122191	2.122547	1.036049
H	2.625005	1.528343	1.817312

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	1.437293
S1	O5	1.442712
S1	O4	1.630720
S1	C19	1.780821
O2	C8	1.431093
O2	C12	1.350233
O3	C8	1.373805
O3	C17	1.417698
O4	C15	1.385365
C7	C10	1.533349
C7	C11	1.522295
C7	C8	1.551712
C7	C9	1.505469
C8	H20	1.097223
C9	C12	1.386228
C9	C13	1.377029
C10	H22	1.090128
C10	H21	1.090822
C10	H23	1.092157
C11	H25	1.087263
C11	H26	1.090740
C11	H24	1.091081
C12	C14	1.379936
C13	H27	1.081849
C13	C15	1.391823
C14	C16	1.391306
C14	H28	1.081230
C15	C16	1.386211
C16	H29	1.082445
C17	C18	1.518040
C17	H30	1.090633
C17	H31	1.094820
C18	H33	1.090475
C18	H34	1.090751
C18	H32	1.089816
C19	H36	1.086952
C19	H35	1.088652
C19	H37	1.087634

Total SCF energy

	Value	Units
Total Energy	-1280.63006430	Eh
Nuclear Repulsion	1696.90383120	Eh
Electronic Energy	-2977.53389551	Eh
One Electron Energy	-5125.10172681	Eh
Two Electron Energy	2147.56783130	Eh
Potential Energy	-2556.60154432	Eh
Kinetic Energy	1275.97148002	Eh
Virial Ratio	2.00365101
Dispersion correction	-0.018382692	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.07152	26.25165	-1.81987
y	-3.15109	4.17025	1.01916
z	3.05341	-2.70024	0.35317
μ [Debye]			5.37718

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1280.6300643	Eh
Final Single Point Energy	-1280.648447
Nuclear Repulsion	1696.9038312	Eh
Dispersion correction	-0.018382692	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License