ethofumesate_CONF54_octanol

Title:	ethofumesate_CONF54_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367889
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_CONF54_octanol
S	3.681981	-0.157803	0.752088
O	-2.461350	1.153470	-0.678104
O	-3.286143	-0.123407	1.045972
O	2.908121	0.168824	-0.638896
O	2.841779	-0.998068	1.579755
O	4.975652	-0.619399	0.303946
C	-1.928250	-1.165763	-0.648705
C	-3.018441	-0.118898	-0.304620
C	-0.704028	-0.291242	-0.608019
C	-2.152992	-1.669302	-2.078172
C	-1.870224	-2.342350	0.314900
C	-1.114872	1.032668	-0.655943
C	0.636326	-0.607030	-0.584750
C	-0.218323	2.081975	-0.691232
C	1.545689	0.445626	-0.610383
C	1.137485	1.767812	-0.669211
C	-4.462223	0.574315	1.447895
C	-5.724398	-0.228020	1.214160
C	3.839448	1.433424	1.508467
H	-3.924618	-0.244103	-0.906000
H	-1.324536	-2.304426	-2.394109
H	-3.069576	-2.259740	-2.139300
H	-2.234162	-0.849356	-2.793859
H	-1.594354	-2.045086	1.325398
H	-2.826845	-2.865210	0.359334
H	-1.125420	-3.061372	-0.030050
H	0.975356	-1.635438	-0.565871
H	-0.547083	3.111868	-0.733608
H	1.875519	2.559506	-0.701840
H	-4.335939	0.770108	2.513669
H	-4.527413	1.548457	0.952647
H	-6.584307	0.330430	1.586962
H	-5.902812	-0.426468	0.156215
H	-5.691616	-1.182626	1.740926
H	4.414190	1.299777	2.425140
H	4.370405	2.106881	0.839254
H	2.857485	1.830879	1.757102

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	1.444814
S1	O5	1.448108
S1	O4	1.624925
S1	C19	1.768872
O2	C8	1.438319
O2	C12	1.352068
O3	C8	1.376875
O3	C17	1.425315
O4	C15	1.390559
C7	C10	1.532135
C7	C11	1.521926
C7	C8	1.550109
C7	C9	1.505045
C8	H20	1.094756
C9	C12	1.387021
C9	C13	1.377248
C10	H21	1.090659
C10	H23	1.091379
C10	H22	1.092007
C11	H24	1.088842
C11	H25	1.091092
C11	H26	1.091199
C12	C14	1.380612
C13	H27	1.083015
C13	C15	1.391288
C14	C16	1.391905
C14	H28	1.081923
C15	C16	1.385015
C16	H29	1.082838
C17	C18	1.513757
C17	H30	1.090943
C17	H31	1.094748
C18	H32	1.091005
C18	H33	1.091082
C18	H34	1.090793
C19	H36	1.087799
C19	H35	1.090174
C19	H37	1.088137

Solvation input


CPCM Dielectric	-0.03177511Eh
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	-1280.65220489	Eh
Nuclear Repulsion	1696.09214613	Eh
Electronic Energy	-2976.74435102	Eh
One Electron Energy	-5124.27738586	Eh
Two Electron Energy	2147.53303484	Eh
Potential Energy	-2556.58375416	Eh
Kinetic Energy	1275.93154927	Eh
Virial Ratio	2.00369977
Dispersion correction	-0.018335235	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.40520	25.38892	-2.01628
y	-2.86833	4.47698	1.60865
z	1.71086	-1.63757	0.07329
μ [Debye]			6.55887

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1280.65220489	Eh
Final Single Point Energy	-1280.67054013
CPCM Dielectric	-0.03177511	Eh
Nuclear Repulsion	1696.09214613	Eh
Dispersion correction	-0.018335235	Eh

Report data

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