ethofumesate_CONF50_gas

Title:	ethofumesate_CONF50_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367910
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_gas
S	3.794139	-0.208971	0.187170
O	-2.420762	0.777065	-1.260403
O	-3.741020	-0.182079	0.366346
O	2.566579	0.549318	0.948121
O	4.834987	-0.263475	1.175852
O	3.299011	-1.397305	-0.463470
C	-1.846179	-1.387814	-0.470901
C	-3.022570	-0.427270	-0.776740
C	-0.750822	-0.381560	-0.236437
C	-1.522083	-2.204640	-1.727101
C	-2.096515	-2.314791	0.710247
C	-1.168258	0.834677	-0.756075
C	0.499744	-0.514566	0.321400
C	-0.361058	1.953156	-0.741818
C	1.323437	0.607805	0.340917
C	0.907308	1.820662	-0.184053
C	-4.917221	0.585246	0.202056
C	-5.667252	0.594425	1.514028
C	4.224075	0.980029	-1.067783
H	-3.672033	-0.790236	-1.585772
H	-0.606198	-2.777665	-1.581660
H	-2.325888	-2.908893	-1.951634
H	-1.375540	-1.567822	-2.600463
H	-2.256071	-1.767556	1.636156
H	-2.964106	-2.951990	0.535405
H	-1.236256	-2.971447	0.849956
H	0.837212	-1.453150	0.740356
H	-0.699303	2.900661	-1.137827
H	1.565138	2.678625	-0.129593
H	-4.674757	1.608382	-0.102743
H	-5.542032	0.151637	-0.591453
H	-5.064413	1.035321	2.307457
H	-6.578590	1.184102	1.418072
H	-5.947381	-0.413684	1.818208
H	3.381404	1.132502	-1.738519
H	4.517970	1.914820	-0.597606
H	5.063119	0.570432	-1.627433

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	1.631243
S1	O5	1.436603
S1	O6	1.442436
S1	C19	1.781424
O2	C8	1.430568
O2	C12	1.351456
O3	C17	1.413940
O3	C8	1.372201
O4	C15	1.384745
C7	C8	1.549219
C7	C11	1.522191
C7	C10	1.533063
C7	C9	1.505765
C8	H20	1.099127
C9	C13	1.375786
C9	C12	1.386906
C10	H23	1.090767
C10	H22	1.092012
C10	H21	1.090117
C11	H26	1.091220
C11	H24	1.087305
C11	H25	1.090553
C12	C14	1.379409
C13	C15	1.392325
C13	H27	1.081827
C14	C16	1.391908
C14	H28	1.081202
C15	C16	1.385561
C16	H29	1.082500
C17	H30	1.094760
C17	H31	1.099119
C17	C18	1.511258
C18	H34	1.089624
C18	H32	1.089648
C18	H33	1.089708
C19	H35	1.087763
C19	H36	1.086865
C19	H37	1.088564

Total SCF energy

	Value	Units
Total Energy	-1280.63229506	Eh
Nuclear Repulsion	1693.64329124	Eh
Electronic Energy	-2974.27558630	Eh
One Electron Energy	-5118.61207825	Eh
Two Electron Energy	2144.33649195	Eh
Potential Energy	-2556.61404210	Eh
Kinetic Energy	1275.98174704	Eh
Virial Ratio	2.00364468
Dispersion correction	-0.018091520	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.53294	24.19790	-1.33504
y	-3.10856	3.90745	0.79889
z	-2.84622	1.74090	-1.10532
μ [Debye]			4.85098

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1280.63229506	Eh
Final Single Point Energy	-1280.65038658
Nuclear Repulsion	1693.64329124	Eh
Dispersion correction	-0.018091520	Eh

Report data

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