ethofumesate_CONF50_octanol

Title:	ethofumesate_CONF50_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367890
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_CONF50_octanol
S	3.829667	-0.212261	0.149111
O	-2.398801	0.834188	-1.206498
O	-3.750438	-0.136139	0.389151
O	2.614169	0.524081	0.935270
O	4.879341	-0.259917	1.140018
O	3.342797	-1.436094	-0.452759
C	-1.840646	-1.346615	-0.434430
C	-3.012959	-0.382253	-0.744080
C	-0.733476	-0.352908	-0.208547
C	-1.531600	-2.173705	-1.686481
C	-2.087466	-2.267955	0.751159
C	-1.138003	0.871365	-0.719124
C	0.522063	-0.504892	0.336460
C	-0.314304	1.979729	-0.713938
C	1.359759	0.606643	0.340312
C	0.961222	1.828167	-0.177243
C	-4.961592	0.581520	0.190290
C	-5.780936	0.498389	1.454696
C	4.242086	0.938700	-1.129797
H	-3.650192	-0.734506	-1.564361
H	-0.625685	-2.763047	-1.539185
H	-2.348941	-2.863785	-1.905547
H	-1.378658	-1.545099	-2.565628
H	-2.224007	-1.724841	1.684922
H	-2.963497	-2.897385	0.588203
H	-1.231887	-2.932930	0.880520
H	0.841668	-1.448524	0.760286
H	-0.639375	2.934492	-1.105581
H	1.637046	2.673521	-0.145033
H	-4.753976	1.627627	-0.057413
H	-5.516346	0.150879	-0.652529
H	-5.252190	0.932937	2.304102
H	-6.711506	1.051265	1.324582
H	-6.036275	-0.533695	1.698504
H	3.399404	1.062447	-1.807475
H	4.525966	1.892101	-0.689881
H	5.085753	0.521799	-1.679838

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	1.624094
S1	O5	1.444293
S1	O6	1.448122
S1	C19	1.769295
O2	C8	1.439010
O2	C12	1.352230
O3	C8	1.374285
O3	C17	1.421786
O4	C15	1.390804
C7	C8	1.549256
C7	C11	1.521647
C7	C10	1.532064
C7	C9	1.504760
C8	H20	1.096818
C9	C13	1.377138
C9	C12	1.386786
C10	H23	1.091529
C10	H22	1.091900
C10	H21	1.090735
C11	H26	1.091303
C11	H24	1.088820
C11	H25	1.090948
C12	C14	1.380934
C13	C15	1.391855
C13	H27	1.082690
C14	C16	1.392113
C14	H28	1.081956
C15	C16	1.385213
C16	H29	1.082774
C17	H30	1.094898
C17	H31	1.097063
C17	C18	1.508959
C18	H32	1.090823
C18	H33	1.090212
C18	H34	1.090797
C19	H35	1.088427
C19	H36	1.087698
C19	H37	1.090012

Solvation input


CPCM Dielectric	-0.03072800Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1280.65401944	Eh
Nuclear Repulsion	1689.91659589	Eh
Electronic Energy	-2970.57061533	Eh
One Electron Energy	-5111.83058431	Eh
Two Electron Energy	2141.25996898	Eh
Potential Energy	-2556.58591394	Eh
Kinetic Energy	1275.93189450	Eh
Virial Ratio	2.00370092
Dispersion correction	-0.018034972	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.03012	24.36677	-1.66335
y	-3.38486	4.51569	1.13083
z	-3.01867	1.28204	-1.73663
μ [Debye]			6.75438

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1280.65401944	Eh
Final Single Point Energy	-1280.67205441
CPCM Dielectric	-0.030728	Eh
Nuclear Repulsion	1689.91659589	Eh
Dispersion correction	-0.018034972	Eh

Report data

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