ethofumesate_CONF30_gas

Title:	ethofumesate_CONF30_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367913
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_CONF30_gas
S	3.792863	-0.089632	0.472636
O	-2.370170	0.853303	-1.245918
O	-3.705644	-0.134261	0.350662
O	2.533521	0.690047	1.151798
O	4.838314	0.022955	1.451713
O	3.351963	-1.369717	-0.027102
C	-1.789228	-1.311809	-0.469851
C	-2.970122	-0.361307	-0.785249
C	-0.718491	-0.293143	-0.178173
C	-1.416929	-2.088664	-1.738473
C	-2.060151	-2.276258	0.675778
C	-1.135645	0.922763	-0.699304
C	0.509705	-0.413320	0.431243
C	-0.346068	2.052335	-0.644630
C	1.314241	0.722087	0.494236
C	0.901237	1.932581	-0.039191
C	-4.887712	0.622478	0.180082
C	-5.620870	0.661570	1.500924
C	4.168624	0.957322	-0.919069
H	-3.603466	-0.721334	-1.608184
H	-2.203723	-2.797625	-2.004629
H	-1.255994	-1.426452	-2.590114
H	-0.497541	-2.653129	-1.582219
H	-1.195624	-2.925876	0.821560
H	-2.254950	-1.759509	1.612318
H	-2.913160	-2.919363	0.456027
H	0.841444	-1.350615	0.857042
H	-0.682544	2.998913	-1.044357
H	1.544974	2.798500	0.047251
H	-4.655079	1.638980	-0.153313
H	-5.519215	0.164932	-0.594434
H	-5.012726	1.132680	2.272548
H	-6.540670	1.237110	1.400204
H	-5.884243	-0.340456	1.838284
H	5.020657	0.513779	-1.431421
H	3.319404	0.999680	-1.597027
H	4.430179	1.951537	-0.566217

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	O5	1.436745
S1	O4	1.629449
S1	O6	1.443173
S1	C19	1.781615
O2	C8	1.430886
O2	C12	1.351911
O3	C17	1.413873
O3	C8	1.372165
O4	C15	1.385662
C7	C8	1.548367
C7	C11	1.521850
C7	C10	1.533464
C7	C9	1.506398
C8	H20	1.099075
C9	C13	1.376334
C9	C12	1.387091
C10	H22	1.090742
C10	H21	1.092021
C10	H23	1.090096
C11	H24	1.091175
C11	H25	1.087237
C11	H26	1.090642
C12	C14	1.379258
C13	C15	1.392981
C13	H27	1.081609
C14	C16	1.391642
C14	H28	1.081207
C15	C16	1.385789
C16	H29	1.082444
C17	H30	1.094782
C17	H31	1.099099
C17	C18	1.511182
C18	H34	1.089602
C18	H32	1.089581
C18	H33	1.089689
C19	H36	1.087472
C19	H37	1.086913
C19	H35	1.088667

Total SCF energy

	Value	Units
Total Energy	-1280.63231582	Eh
Nuclear Repulsion	1695.07201269	Eh
Electronic Energy	-2975.70432851	Eh
One Electron Energy	-5121.42421142	Eh
Two Electron Energy	2145.71988292	Eh
Potential Energy	-2556.60878201	Eh
Kinetic Energy	1275.97646619	Eh
Virial Ratio	2.00364885
Dispersion correction	-0.018131904	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.42505	24.04074	-1.38431
y	-3.72403	4.41016	0.68613
z	-4.31585	3.03808	-1.27777
μ [Debye]			5.09616

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1280.63231582	Eh
Final Single Point Energy	-1280.65044772
Nuclear Repulsion	1695.07201269	Eh
Dispersion correction	-0.018131904	Eh

Report data

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