ethofumesate_CONF52_water

Title:	ethofumesate_CONF52_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367871
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_water
S	3.866449	-0.182111	0.213435
O	-2.352318	0.880382	-1.155131
O	-3.730127	-0.130516	0.392927
O	2.657914	0.549320	1.010857
O	5.022050	0.092427	1.039087
O	3.497584	-1.557681	-0.056059
C	-1.795354	-1.316327	-0.430280
C	-2.966707	-0.349995	-0.734834
C	-0.693887	-0.326152	-0.161059
C	-1.462311	-2.105043	-1.701070
C	-2.060969	-2.276450	0.719690
C	-1.094497	0.908395	-0.647432
C	0.559565	-0.489245	0.390434
C	-0.275888	2.019396	-0.609916
C	1.392329	0.625328	0.423174
C	0.995081	1.857879	-0.068608
C	-4.944979	0.579718	0.172620
C	-5.804129	0.462909	1.407216
C	3.973678	0.706411	-1.310276
H	-3.589218	-0.686618	-1.571686
H	-2.275648	-2.787864	-1.952948
H	-1.295616	-1.449770	-2.557387
H	-0.558642	-2.696826	-1.552458
H	-2.932450	-2.900038	0.516638
H	-1.206446	-2.943531	0.841036
H	-2.216200	-1.765851	1.668522
H	0.874904	-1.442995	0.793671
H	-0.598691	2.981074	-0.984949
H	1.671410	2.701178	-0.016112
H	-4.740210	1.632243	-0.046199
H	-5.466939	0.160834	-0.695607
H	-6.056927	-0.575806	1.621559
H	-5.310452	0.887183	2.281989
H	-6.734910	1.008692	1.254300
H	4.140541	1.762359	-1.110130
H	4.824715	0.296166	-1.853777
H	3.069417	0.562326	-1.897244

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	1.622168
S1	O5	1.446543
S1	O6	1.449442
S1	C19	1.767106
O2	C8	1.438037
O2	C12	1.356708
O3	C8	1.379430
O3	C17	1.424371
O4	C15	1.397445
C7	C8	1.548747
C7	C11	1.521453
C7	C10	1.532285
C7	C9	1.505376
C8	H20	1.095973
C9	C13	1.379089
C9	C12	1.386057
C10	H22	1.091077
C10	H21	1.091423
C10	H23	1.090372
C11	H25	1.090840
C11	H26	1.088618
C11	H24	1.090675
C12	C14	1.380526
C13	H27	1.082441
C13	C15	1.391704
C14	C16	1.390850
C14	H28	1.081516
C15	C16	1.385221
C16	H29	1.082280
C17	H30	1.094359
C17	H31	1.096232
C17	C18	1.508645
C18	H33	1.090391
C18	H34	1.089778
C18	H32	1.090311
C19	H37	1.087649
C19	H35	1.087625
C19	H36	1.089935

Solvation input


CPCM Dielectric	-0.03756607Eh
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	-1280.65090993	Eh
Nuclear Repulsion	1690.05750020	Eh
Electronic Energy	-2970.70841013	Eh
One Electron Energy	-5111.97208069	Eh
Two Electron Energy	2141.26367056	Eh
Potential Energy	-2556.56442352	Eh
Kinetic Energy	1275.91351359	Eh
Virial Ratio	2.00371294
Dispersion correction	-0.018164559	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.06960	24.97206	-2.09754
y	-4.32451	5.22068	0.89617
z	-4.36845	2.17332	-2.19513
μ [Debye]			8.04646

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1280.65090993	Eh
Final Single Point Energy	-1280.66907449
CPCM Dielectric	-0.03756607	Eh
Nuclear Repulsion	1690.0575002	Eh
Dispersion correction	-0.018164559	Eh

Report data

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