ethofumesate_CONF78_octanol

Title:	ethofumesate_CONF78_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367885
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_CONF78_octanol
S	3.657608	0.367418	0.742507
O	-2.497630	0.812850	-1.174717
O	-3.439593	-0.097052	0.721685
O	2.873492	-0.008304	-0.630143
O	5.045235	0.159958	0.399216
O	3.201951	1.657959	1.213072
C	-1.930214	-1.425875	-0.604418
C	-3.059175	-0.365172	-0.572395
C	-0.725358	-0.527093	-0.685115
C	-2.047557	-2.237186	-1.898982
C	-1.918576	-2.356607	0.599525
C	-1.152912	0.740315	-1.049125
C	0.617830	-0.789374	-0.525028
C	-0.271488	1.780634	-1.270070
C	1.511610	0.255877	-0.736162
C	1.086471	1.520790	-1.108949
C	-4.597425	0.717044	0.860378
C	-5.064915	0.654251	2.293776
C	3.123665	-0.885611	1.871225
H	-3.922836	-0.644438	-1.188610
H	-2.100206	-1.595034	-2.779887
H	-1.184089	-2.892680	-2.018022
H	-2.943250	-2.861326	-1.884471
H	-2.857854	-2.904843	0.685731
H	-1.123322	-3.095108	0.485103
H	-1.743698	-1.828390	1.535503
H	0.975991	-1.776752	-0.257343
H	-0.614237	2.765626	-1.558556
H	1.807613	2.307602	-1.286061
H	-4.376264	1.752402	0.580710
H	-5.386804	0.359634	0.187114
H	-5.951721	1.276887	2.415243
H	-5.328451	-0.363193	2.585049
H	-4.303584	1.024618	2.981565
H	2.055386	-0.794211	2.056034
H	3.364044	-1.867141	1.468962
H	3.663847	-0.730104	2.805006

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	1.444437
S1	O6	1.447256
S1	C19	1.768949
S1	O4	1.624861
O2	C8	1.437310
O2	C12	1.352517
O3	C17	1.422168
O3	C8	1.375227
O4	C15	1.391314
C7	C11	1.521800
C7	C8	1.549409
C7	C10	1.532283
C7	C9	1.505324
C8	H20	1.097097
C9	C13	1.377887
C9	C12	1.386228
C10	H22	1.090605
C10	H21	1.091387
C10	H23	1.091800
C11	H26	1.088876
C11	H24	1.090980
C11	H25	1.091286
C12	C14	1.381300
C13	H27	1.083905
C13	C15	1.391391
C14	C16	1.391952
C14	H28	1.082086
C15	C16	1.385539
C16	H29	1.081891
C17	C18	1.509013
C17	H30	1.095031
C17	H31	1.097336
C18	H33	1.090634
C18	H34	1.090803
C18	H32	1.090346
C19	H36	1.087657
C19	H35	1.087993
C19	H37	1.089920

Solvation input


CPCM Dielectric	-0.03203768Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1280.65401056	Eh
Nuclear Repulsion	1692.71003277	Eh
Electronic Energy	-2973.36404333	Eh
One Electron Energy	-5117.10451826	Eh
Two Electron Energy	2143.74047493	Eh
Potential Energy	-2556.58251870	Eh
Kinetic Energy	1275.92850814	Eh
Virial Ratio	2.00370358
Dispersion correction	-0.018087299	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.95003	25.23407	-2.71596
y	-11.41206	9.44472	-1.96734
z	6.07056	-5.57668	0.49387
μ [Debye]			8.61620

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1280.65401056	Eh
Final Single Point Energy	-1280.67209786
CPCM Dielectric	-0.03203768	Eh
Nuclear Repulsion	1692.71003277	Eh
Dispersion correction	-0.018087299	Eh

Report data

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