ethofumesate_CONF80_water

Title:	ethofumesate_CONF80_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367866
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_CONF80_water
S	3.689384	0.341984	0.715216
O	-2.490502	0.837460	-1.133889
O	-3.470129	-0.107204	0.729013
O	2.886998	-0.014555	-0.651337
O	5.074251	0.138118	0.350524
O	3.253844	1.636001	1.201523
C	-1.922657	-1.412807	-0.592020
C	-3.055733	-0.355867	-0.563122
C	-0.717815	-0.515207	-0.671004
C	-2.037025	-2.227347	-1.884677
C	-1.907086	-2.343732	0.611656
C	-1.141596	0.757922	-1.015773
C	0.625574	-0.785704	-0.525537
C	-0.259014	1.798743	-1.229155
C	1.520059	0.258622	-0.734053
C	1.099158	1.530715	-1.085742
C	-4.649630	0.684476	0.839369
C	-5.151356	0.616260	2.260726
C	3.167328	-0.916382	1.839032
H	-3.905134	-0.629709	-1.199768
H	-2.935561	-2.846554	-1.869592
H	-2.083679	-1.587112	-2.766783
H	-1.175237	-2.886019	-1.995028
H	-1.102878	-3.071831	0.497339
H	-1.739464	-1.814553	1.548061
H	-2.840732	-2.901449	0.691869
H	0.981310	-1.777266	-0.271045
H	-0.600063	2.788203	-1.502412
H	1.821336	2.316035	-1.263298
H	-4.441701	1.722954	0.563330
H	-5.412521	0.308999	0.146943
H	-6.048217	1.227788	2.357149
H	-5.409200	-0.403710	2.546374
H	-4.412907	0.997927	2.966566
H	3.719612	-0.769800	2.766754
H	2.101670	-0.823967	2.036558
H	3.399429	-1.893999	1.423353

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	O5	1.446519
S1	O6	1.449369
S1	C19	1.766066
S1	O4	1.624318
O2	C8	1.438503
O2	C12	1.356402
O3	C8	1.379554
O3	C17	1.424836
O4	C15	1.396420
C7	C8	1.549780
C7	C11	1.521742
C7	C10	1.532161
C7	C9	1.504516
C8	H20	1.096262
C9	C13	1.378051
C9	C12	1.385393
C10	H23	1.090277
C10	H22	1.090958
C10	H21	1.091335
C11	H25	1.088569
C11	H26	1.090494
C11	H24	1.090847
C12	C14	1.381228
C13	H27	1.083748
C13	C15	1.390755
C14	C16	1.391775
C14	H28	1.081672
C15	C16	1.385303
C16	H29	1.081570
C17	C18	1.508853
C17	H30	1.094472
C17	H31	1.096558
C18	H34	1.090498
C18	H32	1.089781
C18	H33	1.090145
C19	H37	1.087380
C19	H36	1.087743
C19	H35	1.089574

Solvation input


CPCM Dielectric	-0.03911486Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1280.65149749	Eh
Nuclear Repulsion	1690.29694290	Eh
Electronic Energy	-2970.94844039	Eh
One Electron Energy	-5112.36730650	Eh
Two Electron Energy	2141.41886611	Eh
Potential Energy	-2556.56351635	Eh
Kinetic Energy	1275.91201886	Eh
Virial Ratio	2.00371458
Dispersion correction	-0.018041086	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.17667	25.35900	-2.81767
y	-11.49147	9.36945	-2.12202
z	5.98068	-5.50527	0.47541
μ [Debye]			9.04690

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1280.65149749	Eh
Final Single Point Energy	-1280.66953858
CPCM Dielectric	-0.03911486	Eh
Nuclear Repulsion	1690.2969429	Eh
Dispersion correction	-0.018041086	Eh

Report data

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