ethofumesate_CONF92_octanol

Title:	ethofumesate_CONF92_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367882
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_CONF92_octanol
S	3.924352	0.162549	-0.040273
O	-2.383130	0.828218	-1.061230
O	-3.798851	-0.130829	0.480173
O	2.674735	0.449745	0.960796
O	3.774521	0.964353	-1.235887
O	5.082052	0.332058	0.805512
C	-1.845055	-1.348784	-0.247581
C	-3.006322	-0.386986	-0.613678
C	-0.725447	-0.361573	-0.052320
C	-1.530045	-2.236247	-1.455936
C	-2.122663	-2.211808	0.975504
C	-1.123395	0.859546	-0.573079
C	0.546711	-0.519623	0.455089
C	-0.292156	1.963150	-0.585715
C	1.397105	0.581150	0.425975
C	0.993087	1.807640	-0.077136
C	-5.007752	0.564108	0.199687
C	-5.884925	0.525325	1.426387
C	3.723096	-1.548274	-0.449518
H	-3.605980	-0.752922	-1.456079
H	-1.353749	-1.649028	-2.358993
H	-0.635027	-2.831003	-1.267893
H	-2.353253	-2.924540	-1.657874
H	-3.002416	-2.839236	0.824440
H	-1.277560	-2.878673	1.153948
H	-2.273057	-1.623566	1.879299
H	0.881270	-1.465263	0.865868
H	-0.619116	2.916327	-0.979725
H	1.670268	2.651465	-0.060496
H	-4.800488	1.601448	-0.082784
H	-5.519549	0.092423	-0.648419
H	-6.815097	1.057510	1.225400
H	-6.139131	-0.498239	1.704907
H	-5.404739	1.006762	2.279097
H	4.571043	-1.832208	-1.072962
H	3.722391	-2.143173	0.461228
H	2.801201	-1.694736	-1.008499

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	1.443729
S1	C19	1.770565
S1	O4	1.626703
S1	O5	1.447353
O2	C8	1.437147
O2	C12	1.351372
O3	C8	1.374856
O3	C17	1.422340
O4	C15	1.391273
C7	C8	1.551652
C7	C11	1.522437
C7	C10	1.531974
C7	C9	1.505402
C8	H20	1.096877
C9	C13	1.378706
C9	C12	1.385887
C10	H21	1.091521
C10	H23	1.091878
C10	H22	1.090941
C11	H25	1.091215
C11	H26	1.088803
C11	H24	1.091078
C12	C14	1.381687
C13	H27	1.083930
C13	C15	1.391301
C14	C16	1.390930
C14	H28	1.081986
C15	C16	1.385868
C16	H29	1.082077
C17	H30	1.094908
C17	H31	1.097136
C17	C18	1.508552
C18	H34	1.090630
C18	H32	1.090338
C18	H33	1.090815
C19	H35	1.090099
C19	H37	1.088026
C19	H36	1.087825

Solvation input


CPCM Dielectric	-0.03259483Eh
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	-1280.65381069	Eh
Nuclear Repulsion	1687.02574994	Eh
Electronic Energy	-2967.67956063	Eh
One Electron Energy	-5105.68716623	Eh
Two Electron Energy	2138.00760560	Eh
Potential Energy	-2556.58177228	Eh
Kinetic Energy	1275.92796158	Eh
Virial Ratio	2.00370385
Dispersion correction	-0.018103318	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.45977	26.05765	-2.40213
y	-13.07625	10.73394	-2.34231
z	0.35585	-0.99002	-0.63417
μ [Debye]			8.67897

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1280.65381069	Eh
Final Single Point Energy	-1280.67191401
CPCM Dielectric	-0.03259483	Eh
Nuclear Repulsion	1687.02574994	Eh
Dispersion correction	-0.018103318	Eh

Report data

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