ethofumesate_CONF89_gas

Title:	ethofumesate_CONF89_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367903
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_CONF89_gas
S	3.966882	0.302626	0.038563
O	-2.384114	1.119381	-0.839809
O	-3.827541	-0.154568	0.428090
O	2.656622	0.079317	0.982579
O	4.044921	1.687632	-0.356464
O	5.031595	-0.334814	0.763225
C	-1.905461	-1.202650	-0.574861
C	-3.036668	-0.144073	-0.692238
C	-0.754955	-0.321117	-0.171222
C	-1.633215	-1.800343	-1.959518
C	-2.197695	-2.310471	0.429915
C	-1.122415	0.998844	-0.373237
C	0.512918	-0.628250	0.268855
C	-0.257028	2.045243	-0.123326
C	1.399132	0.417619	0.510269
C	1.024169	1.740200	0.326519
C	-4.979632	0.665082	0.366290
C	-5.875906	0.328838	1.535402
C	3.566208	-0.669986	-1.400477
H	-3.642703	-0.280326	-1.599580
H	-2.482406	-2.395911	-2.300680
H	-1.440804	-1.027075	-2.704597
H	-0.760986	-2.454244	-1.929473
H	-1.365167	-3.015837	0.448401
H	-2.332334	-1.925365	1.437795
H	-3.091698	-2.871668	0.156692
H	0.823620	-1.651996	0.440849
H	-0.560239	3.072709	-0.269807
H	1.721918	2.536336	0.542551
H	-4.702721	1.723774	0.390950
H	-5.511862	0.493591	-0.580059
H	-6.187326	-0.715142	1.509300
H	-5.372761	0.511814	2.484276
H	-6.771977	0.948308	1.506188
H	3.418728	-1.707218	-1.110663
H	2.679095	-0.275601	-1.889696
H	4.417616	-0.595420	-2.074536

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	1.630280
S1	O5	1.442352
S1	O6	1.437038
S1	C19	1.782512
O2	C8	1.429657
O2	C12	1.350594
O3	C8	1.371395
O3	C17	1.415259
O4	C15	1.385210
C7	C11	1.523891
C7	C10	1.532524
C7	C8	1.553703
C7	C9	1.504556
C8	H20	1.099597
C9	C13	1.376772
C9	C12	1.384967
C10	H22	1.090921
C10	H21	1.091887
C10	H23	1.090538
C11	H24	1.091323
C11	H25	1.087316
C11	H26	1.090337
C12	C14	1.380689
C13	H27	1.083593
C13	C15	1.391940
C14	H28	1.081240
C14	C16	1.391717
C15	C16	1.386933
C16	H29	1.080443
C17	H30	1.094585
C17	H31	1.099206
C17	C18	1.511023
C18	H33	1.089494
C18	H34	1.089743
C18	H32	1.089751
C19	H35	1.087011
C19	H37	1.088490
C19	H36	1.087127

Total SCF energy

	Value	Units
Total Energy	-1280.63091303	Eh
Nuclear Repulsion	1686.40864900	Eh
Electronic Energy	-2967.03956202	Eh
One Electron Energy	-5103.80391351	Eh
Two Electron Energy	2136.76435149	Eh
Potential Energy	-2556.60444975	Eh
Kinetic Energy	1275.97353672	Eh
Virial Ratio	2.00365006
Dispersion correction	-0.018200611	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.31658	27.21531	-2.10127
y	-10.64892	9.71807	-0.93085
z	-4.53441	3.31985	-1.21455
μ [Debye]			6.60719

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1280.63091303	Eh
Final Single Point Energy	-1280.64911364
Nuclear Repulsion	1686.408649	Eh
Dispersion correction	-0.018200611	Eh

Report data

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