ethofumesate_CONF52_gas

Title:	ethofumesate_CONF52_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367909
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_CONF52_gas
S	3.816494	-0.257504	0.074020
O	-2.400979	0.807438	-1.194558
O	-3.766975	-0.174236	0.380302
O	2.631728	0.502055	0.900396
O	4.887664	-0.376059	1.024300
O	3.267642	-1.405827	-0.604637
C	-1.839092	-1.368778	-0.412801
C	-3.008969	-0.405082	-0.739749
C	-0.733898	-0.371660	-0.188428
C	-1.515043	-2.208120	-1.654014
C	-2.103266	-2.274793	0.782027
C	-1.145012	0.849853	-0.699672
C	0.527332	-0.522242	0.340720
C	-0.324615	1.959273	-0.694385
C	1.367850	0.587247	0.341046
C	0.953925	1.808713	-0.165654
C	-4.949778	0.572592	0.172713
C	-5.768564	0.536742	1.442126
C	4.240418	0.969498	-1.144923
H	-3.632428	-0.763247	-1.571272
H	-2.323859	-2.908192	-1.873520
H	-1.356736	-1.585290	-2.535437
H	-0.605104	-2.786917	-1.494770
H	-2.972567	-2.910668	0.611249
H	-1.247216	-2.932763	0.940026
H	-2.267722	-1.711061	1.697150
H	0.862891	-1.467331	0.746532
H	-0.658690	2.912126	-1.080947
H	1.624263	2.657748	-0.124409
H	-4.713653	1.606824	-0.097914
H	-5.523169	0.144070	-0.661443
H	-6.041801	-0.483741	1.708956
H	-5.220046	0.972781	2.276495
H	-6.686579	1.108621	1.308735
H	4.571807	1.876248	-0.645472
H	5.052549	0.562616	-1.744709
H	3.383044	1.170435	-1.783298

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	O4	1.632023
S1	O5	1.436834
S1	O6	1.442380
S1	C19	1.780749
O2	C8	1.430632
O2	C12	1.350616
O3	C8	1.371998
O3	C17	1.414167
O4	C15	1.384745
C7	C8	1.550554
C7	C11	1.522585
C7	C10	1.533008
C7	C9	1.505338
C8	H20	1.099279
C9	C13	1.375999
C9	C12	1.386535
C10	H22	1.090818
C10	H21	1.092001
C10	H23	1.090116
C11	H25	1.091197
C11	H26	1.087331
C11	H24	1.090498
C12	C14	1.379816
C13	C15	1.391918
C13	H27	1.081886
C14	C16	1.391722
C14	H28	1.081187
C15	C16	1.385662
C16	H29	1.082550
C17	H30	1.094820
C17	H31	1.099193
C17	C18	1.510995
C18	H33	1.089575
C18	H34	1.089766
C18	H32	1.089606
C19	H37	1.087653
C19	H35	1.086952
C19	H36	1.088510

Total SCF energy

	Value	Units
Total Energy	-1280.63229334	Eh
Nuclear Repulsion	1692.56646403	Eh
Electronic Energy	-2973.19875737	Eh
One Electron Energy	-5116.46314322	Eh
Two Electron Energy	2143.26438585	Eh
Potential Energy	-2556.61475021	Eh
Kinetic Energy	1275.98245688	Eh
Virial Ratio	2.00364412
Dispersion correction	-0.018080112	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.87659	24.54426	-1.33233
y	-2.98354	3.81118	0.82764
z	-2.55095	1.49218	-1.05878
μ [Debye]			4.81004

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1280.63229334	Eh
Final Single Point Energy	-1280.65037345
Nuclear Repulsion	1692.56646403	Eh
Dispersion correction	-0.018080112	Eh

Report data

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