ethofumesate_CONF92_water

Title:	ethofumesate_CONF92_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367863
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_CONF92_water
S	3.909883	0.156314	-0.012189
O	-2.399160	0.814272	-1.104892
O	-3.774393	-0.119468	0.492041
O	2.653124	0.492615	0.962262
O	3.773606	0.909212	-1.242636
O	5.063606	0.372684	0.832560
C	-1.846384	-1.352521	-0.286257
C	-3.015397	-0.393868	-0.626783
C	-0.732172	-0.359628	-0.088057
C	-1.539129	-2.215542	-1.514420
C	-2.102269	-2.242346	0.921102
C	-1.133892	0.856386	-0.617393
C	0.536270	-0.506354	0.432409
C	-0.309039	1.963844	-0.637974
C	1.377464	0.601639	0.402899
C	0.973589	1.819843	-0.118351
C	-4.992577	0.574164	0.238565
C	-5.842824	0.532409	1.484018
C	3.714517	-1.568662	-0.343877
H	-3.642922	-0.765917	-1.444669
H	-1.383077	-1.611220	-2.409235
H	-0.636013	-2.803249	-1.346978
H	-2.359695	-2.906961	-1.713870
H	-2.979165	-2.871971	0.765631
H	-1.249395	-2.905587	1.071423
H	-2.243492	-1.675835	1.839783
H	0.871819	-1.447777	0.851601
H	-0.637545	2.911469	-1.042916
H	1.645251	2.667673	-0.105457
H	-4.792159	1.611581	-0.046190
H	-5.520211	0.102024	-0.598332
H	-6.776965	1.063465	1.302430
H	-6.089863	-0.491483	1.765726
H	-5.345853	1.013751	2.326600
H	4.569065	-1.881796	-0.942357
H	3.699729	-2.117679	0.593922
H	2.798556	-1.738615	-0.904977

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	O6	1.446200
S1	C19	1.767407
S1	O4	1.625453
S1	O5	1.448940
O2	C8	1.438033
O2	C12	1.356588
O3	C8	1.379542
O3	C17	1.424552
O4	C15	1.397169
C7	C8	1.549698
C7	C11	1.521506
C7	C10	1.532186
C7	C9	1.505519
C8	H20	1.095968
C9	C13	1.378898
C9	C12	1.385736
C10	H21	1.090986
C10	H23	1.091407
C10	H22	1.090438
C11	H25	1.090816
C11	H26	1.088510
C11	H24	1.090663
C12	C14	1.381039
C13	H27	1.083786
C13	C15	1.391448
C14	C16	1.391359
C14	H28	1.081613
C15	C16	1.385221
C16	H29	1.081717
C17	H30	1.094297
C17	H31	1.096226
C17	C18	1.508581
C18	H34	1.090236
C18	H32	1.089777
C18	H33	1.090295
C19	H35	1.089258
C19	H37	1.087521
C19	H36	1.086787

Solvation input


CPCM Dielectric	-0.04019887Eh
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	-1280.65155049	Eh
Nuclear Repulsion	1687.28046265	Eh
Electronic Energy	-2967.93201314	Eh
One Electron Energy	-5106.31249948	Eh
Two Electron Energy	2138.38048635	Eh
Potential Energy	-2556.56294755	Eh
Kinetic Energy	1275.91139706	Eh
Virial Ratio	2.00371511
Dispersion correction	-0.018093418	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.30620	25.81918	-2.48702
y	-13.14012	10.61441	-2.52572
z	0.58230	-1.17032	-0.58802
μ [Debye]			9.13290

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1280.65155049	Eh
Final Single Point Energy	-1280.66964391
CPCM Dielectric	-0.04019887	Eh
Nuclear Repulsion	1687.28046265	Eh
Dispersion correction	-0.018093418	Eh

Report data

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