Ethofumesate_0c

Title:	Ethofumesate_0c
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285354
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C13H19O5S
Calculation type:	Geometry optimization Minimum
Method:	( Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
Ethofumesate_0c
C	-6.014384	-0.116096	-0.342787
C	-4.808690	-0.958695	-0.702089
O	-3.611832	-0.175100	-0.777664
C	-2.996389	0.074395	0.416333
O	-2.306557	-1.126530	0.873911
C	-1.033641	-1.040843	0.464122
C	-0.137126	-2.094881	0.455922
C	1.149646	-1.843138	-0.003834
C	1.461001	-0.567200	-0.419496
O	2.798864	-0.355386	-0.955551
S	3.863736	0.226784	-0.034545
C	5.273760	0.168644	-1.047192
O	3.568497	1.476703	0.543668
O	4.156192	-0.857904	1.031033
C	0.579614	0.501772	-0.419653
C	-0.690009	0.242543	0.041932
C	-1.884820	1.143666	0.248413
C	-1.720029	1.907564	1.569119
C	-2.142313	2.103612	-0.905823
H	-6.912766	-0.733766	-0.349574
H	-6.146511	0.689908	-1.063969
H	-5.926394	0.321479	0.652633
H	-4.922887	-1.392860	-1.693713
H	-4.662362	-1.780020	0.003753
H	-3.706194	0.313668	1.211416
H	-0.435060	-3.082825	0.776516
H	1.883975	-2.635184	-0.062366
H	5.077603	0.822603	-1.895516
H	5.435952	-0.858158	-1.367533
H	6.104966	0.541462	-0.451216
H	0.880474	1.480690	-0.769149
H	-1.578433	1.226890	2.409968
H	-2.603008	2.516570	1.767087
H	-0.856661	2.571876	1.520098
H	-2.217345	1.577434	-1.854332
H	-1.335978	2.836482	-0.968693
H	-3.071911	2.650239	-0.748477
H	3.773746	-0.641747	1.895250

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C2	1.514189
C1	H22	1.090906
C1	H20	1.090253
C1	H21	1.089589
C2	O3	1.432551
C2	H24	1.092794
C2	H23	1.088512
O3	C4	1.366253
C4	C17	1.551491
C4	O5	1.458584
C4	H25	1.092351
O5	C6	1.339994
C6	C16	1.394061
C6	C7	1.383764
C7	C8	1.389436
C7	H26	1.080545
C8	C9	1.377583
C8	H27	1.081666
C9	O10	1.456742
C9	C15	1.385476
O10	S11	1.523524
S11	C12	1.736952
S11	O14	1.548398
S11	O13	1.408472
C12	H28	1.088941
C12	H30	1.088616
C12	H29	1.087772
O14	H38	0.969464
C15	C16	1.375574
C15	H31	1.082102
C16	C17	1.510705
C17	C18	1.534588
C17	C19	1.523174
C18	H32	1.091052
C18	H33	1.090748
C18	H34	1.090467
C19	H36	1.091434
C19	H37	1.089822
C19	H35	1.087273

Total SCF energy

	Value	Units
Total Energy	-1280.95016573	Eh
Nuclear Repulsion	1694.80694654	Eh
Electronic Energy	-2975.75711227	Eh
One Electron Energy	-5100.91473338	Eh
Two Electron Energy	2125.15762111	Eh
Potential Energy	-2556.53358158	Eh
Kinetic Energy	1275.58341585	Eh
Virial Ratio	2.00420729
Dispersion correction	-0.018508600	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-21.22298	25.62273	4.39975
y	6.54125	-6.72084	-0.17959
z	-1.01435	1.05644	0.04209
μ [Debye]			11.19309

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1280.95016573	Eh
Nuclear Repulsion	1694.80694654	Eh
Zero point vibrational energy	0.31339502	Eh
Dispersion correction	-0.018508600	Eh

Report data

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