Ethofumesate_0a

Title:	Ethofumesate_0a
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285356
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_0a
C	5.279145	-1.524788	1.424049
C	4.754946	-0.922588	0.151204
O	3.673353	0.041576	0.496323
C	2.848646	0.628037	-0.703203
O	2.337145	-0.422378	-1.386377
C	1.046886	-0.649407	-0.881613
C	0.285192	-1.760139	-1.147971
C	-0.977253	-1.791220	-0.567023
C	-1.403879	-0.746391	0.239319
O	-2.656895	-0.829513	0.823162
S	-3.842286	-0.021102	0.055687
C	-5.152797	-0.491474	1.118185
O	-3.569290	1.371040	0.181204
O	-4.002556	-0.602116	-1.231723
C	-0.614841	0.369540	0.491047
C	0.634548	0.405408	-0.093525
C	1.705758	1.475754	-0.126437
C	1.358022	2.532252	-1.190784
C	1.996784	2.148394	1.211343
H	6.087063	-2.210832	1.171018
H	4.512882	-2.105474	1.940805
H	5.676183	-0.764871	2.094928
H	4.324759	-1.652236	-0.531319
H	5.489941	-0.310193	-0.365218
H	3.631206	1.135743	-1.259580
H	0.638454	-2.558966	-1.784478
H	-1.645430	-2.622764	-0.741350
H	-4.940159	-0.136586	2.122438
H	-5.261711	-1.571690	1.085981
H	-6.043587	-0.006879	0.723067
H	-1.000146	1.174329	1.102247
H	1.203748	2.080526	-2.170810
H	2.146803	3.281803	-1.266332
H	0.433691	3.033417	-0.907998
H	2.128365	1.440343	2.030589
H	1.152947	2.783440	1.477513
H	2.880888	2.783166	1.153610
H	3.065145	-0.352715	1.139145

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	1.502519
C1	H21	1.091509
C1	H20	1.089685
C1	H22	1.088665
C2	O3	1.489484
C2	H23	1.087789
C2	H24	1.087169
O3	C4	1.569376
O3	H38	0.968815
C4	C17	1.535407
C4	O5	1.353415
C4	H25	1.086150
O5	C6	1.403958
C6	C16	1.379761
C6	C7	1.372898
C7	C8	1.390048
C7	H26	1.080768
C8	C9	1.387035
C8	H27	1.080887
C9	C15	1.389694
C9	O10	1.384858
O10	S11	1.627175
S11	C12	1.751454
S11	O13	1.424198
S11	O14	1.421509
C12	H30	1.088328
C12	H29	1.086170
C12	H28	1.086133
C15	C16	1.379849
C15	H31	1.081532
C16	C17	1.514667
C17	C18	1.539462
C17	C19	1.525384
C18	H33	1.090738
C18	H32	1.090095
C18	H34	1.088817
C19	H35	1.090786
C19	H37	1.089912
C19	H36	1.089124

Total SCF energy

	Value	Units
Total Energy	-1280.95547603	Eh
Nuclear Repulsion	1696.61402955	Eh
Electronic Energy	-2977.56950558	Eh
One Electron Energy	-5104.95645700	Eh
Two Electron Energy	2127.38695142	Eh
Potential Energy	-2556.54287030	Eh
Kinetic Energy	1275.58739427	Eh
Virial Ratio	2.00420832
Dispersion correction	-0.018805496	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	24.55442	-19.60592	4.94850
y	3.71310	-4.31086	-0.59777
z	7.17986	-5.73253	1.44734
μ [Debye]			13.19282

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1280.95547603	Eh
Nuclear Repulsion	1696.61402955	Eh
Zero point vibrational energy	0.31466464	Eh
Dispersion correction	-0.018805496	Eh

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