ethofumesate_CONF7_gas

Title:	ethofumesate_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367906
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_CONF7_gas
S	3.758095	-0.200484	0.173468
O	-2.455203	0.781678	-1.193854
O	-3.625919	-0.192380	0.537855
O	2.657619	0.872661	0.727071
O	3.805099	-1.305854	1.098709
O	3.535024	-0.421112	-1.233283
C	-1.734516	-1.331245	-0.391884
C	-2.970131	-0.432872	-0.644182
C	-0.677793	-0.268889	-0.234091
C	-1.443584	-2.146060	-1.658101
C	-1.874211	-2.254971	0.809350
C	-1.178075	0.909574	-0.765201
C	0.603865	-0.324391	0.265874
C	-0.419636	2.058960	-0.838917
C	1.376030	0.832300	0.197226
C	0.884902	1.999464	-0.359041
C	-4.828899	0.543268	0.439531
C	-5.524504	0.499437	1.780855
C	5.203459	0.805610	0.405082
H	-3.652581	-0.845392	-1.400865
H	-0.498287	-2.679631	-1.559244
H	-2.228543	-2.884870	-1.834075
H	-1.370693	-1.511956	-2.542504
H	-2.718424	-2.935203	0.689365
H	-0.977024	-2.868646	0.906660
H	-2.008370	-1.705268	1.737776
H	0.996865	-1.232106	0.707525
H	-0.816960	2.973591	-1.256656
H	1.518315	2.875396	-0.400337
H	-4.627604	1.579737	0.150355
H	-5.474188	0.111444	-0.338445
H	-5.767410	-0.523257	2.068329
H	-4.899994	0.933748	2.561159
H	-6.453210	1.068093	1.739231
H	5.141037	1.690975	-0.221754
H	5.297650	1.078568	1.452815
H	6.058729	0.201889	0.106335

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	C19	1.776217
S1	O5	1.442263
S1	O6	1.441314
S1	O4	1.633758
O2	C12	1.353202
O2	C8	1.429133
O3	C8	1.372992
O3	C17	1.413509
O4	C15	1.387384
C7	C8	1.548377
C7	C11	1.521758
C7	C10	1.533581
C7	C9	1.506706
C8	H20	1.099309
C9	C12	1.386050
C9	C13	1.376842
C10	H23	1.090674
C10	H22	1.092231
C10	H21	1.089980
C11	H26	1.087266
C11	H24	1.090783
C11	H25	1.091334
C12	C14	1.379040
C13	H27	1.083259
C13	C15	1.392439
C14	C16	1.391273
C14	H28	1.081167
C15	C16	1.383080
C16	H29	1.081746
C17	H30	1.094719
C17	H31	1.099144
C17	C18	1.511601
C18	H33	1.089731
C18	H34	1.089769
C18	H32	1.089747
C19	H35	1.086596
C19	H36	1.086795
C19	H37	1.088676

Total SCF energy

	Value	Units
Total Energy	-1280.63038382	Eh
Nuclear Repulsion	1692.96263141	Eh
Electronic Energy	-2973.59301523	Eh
One Electron Energy	-5117.69311273	Eh
Two Electron Energy	2144.10009750	Eh
Potential Energy	-2556.60945155	Eh
Kinetic Energy	1275.97906773	Eh
Virial Ratio	2.00364529
Dispersion correction	-0.017647093	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.69464	21.38817	-0.30648
y	-4.10503	4.89075	0.78572
z	2.68501	-2.61416	0.07085
μ [Debye]			2.15124

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1280.63038382	Eh
Final Single Point Energy	-1280.64803092
Nuclear Repulsion	1692.96263141	Eh
Dispersion correction	-0.017647093	Eh

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