ethofumesate_CONF100_gas

Title:	ethofumesate_CONF100_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367921
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_CONF100_gas
S	3.484733	0.205839	0.859765
O	-2.623502	0.874891	-0.785528
O	-3.400119	-0.690933	0.728995
O	2.804067	0.316475	-0.623103
O	3.494016	1.514993	1.465952
O	2.911108	-0.921256	1.553550
C	-1.898365	-1.375149	-1.011618
C	-3.081129	-0.466196	-0.585102
C	-0.752556	-0.419642	-0.808253
C	-2.029301	-1.698141	-2.504664
C	-1.784232	-2.660022	-0.203193
C	-1.273584	0.861897	-0.718168
C	0.608012	-0.622057	-0.758108
C	-0.469971	1.975964	-0.587704
C	1.426260	0.495410	-0.634552
C	0.905722	1.775743	-0.547081
C	-4.605842	-0.127531	1.208387
C	-4.449395	1.277388	1.759299
C	5.119796	-0.202752	0.300051
H	-3.961715	-0.584414	-1.231938
H	-1.140080	-2.218575	-2.861084
H	-2.890355	-2.343972	-2.689231
H	-2.146195	-0.796744	-3.107727
H	-1.615333	-2.466809	0.853251
H	-2.682896	-3.270200	-0.301651
H	-0.947678	-3.255085	-0.573458
H	1.041193	-1.612413	-0.815969
H	-0.889443	2.969469	-0.511703
H	1.574103	2.618982	-0.442208
H	-5.372547	-0.145242	0.421970
H	-4.948771	-0.796199	2.000358
H	-4.216163	2.002042	0.982171
H	-5.378801	1.585489	2.240481
H	-3.658129	1.313084	2.507636
H	5.739745	-0.310064	1.188117
H	5.098162	-1.140986	-0.247753
H	5.507585	0.599026	-0.322665

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	O5	1.442717
S1	O4	1.635373
S1	C19	1.775854
S1	O6	1.442472
O2	C12	1.351660
O2	C8	1.431121
O3	C17	1.414569
O3	C8	1.370807
O4	C15	1.389425
C7	C10	1.533184
C7	C11	1.522326
C7	C8	1.551465
C7	C9	1.505732
C8	H20	1.099001
C9	C12	1.386336
C9	C13	1.376456
C10	H23	1.090810
C10	H22	1.092052
C10	H21	1.090230
C11	H25	1.090692
C11	H24	1.087167
C11	H26	1.091338
C12	C14	1.379841
C13	H27	1.082497
C13	C15	1.390514
C14	H28	1.081104
C14	C16	1.390780
C15	C16	1.384870
C16	H29	1.081103
C17	C18	1.517161
C17	H30	1.098454
C17	H31	1.091758
C18	H34	1.089672
C18	H33	1.090989
C18	H32	1.087864
C19	H35	1.088354
C19	H36	1.086665
C19	H37	1.086740

Total SCF energy

	Value	Units
Total Energy	-1280.62927842	Eh
Nuclear Repulsion	1702.87152017	Eh
Electronic Energy	-2983.50079859	Eh
One Electron Energy	-5137.65573998	Eh
Two Electron Energy	2154.15494139	Eh
Potential Energy	-2556.62050997	Eh
Kinetic Energy	1275.99123155	Eh
Virial Ratio	2.00363486
Dispersion correction	-0.018181625	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.29980	19.17364	-0.12617
y	-7.47253	6.92614	-0.54640
z	-2.77612	1.76353	-1.01259
μ [Debye]			2.94213

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1280.62927842	Eh
Final Single Point Energy	-1280.64746004
Nuclear Repulsion	1702.87152017	Eh
Dispersion correction	-0.018181625	Eh

Report data

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