ethofumesate_CONF27_gas

Title:	ethofumesate_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367915
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_CONF27_gas
S	3.642364	-0.043427	0.662376
O	-2.588588	0.862608	-0.735531
O	-3.353879	-0.492144	0.973754
O	2.847107	0.344778	-0.709262
O	2.927677	-1.089320	1.352605
O	5.006222	-0.206831	0.240669
C	-1.863069	-1.400172	-0.682293
C	-3.042486	-0.442895	-0.360606
C	-0.715846	-0.426979	-0.648851
C	-2.031693	-1.935474	-2.109287
C	-1.716914	-2.552422	0.301682
C	-1.238747	0.855345	-0.713354
C	0.645317	-0.631021	-0.628591
C	-0.431561	1.973196	-0.768380
C	1.469960	0.489581	-0.675958
C	0.944960	1.770410	-0.750375
C	-4.603386	0.043009	1.365169
C	-4.593568	1.542773	1.595259
C	3.488385	1.461320	1.603266
H	-3.928211	-0.644917	-0.978869
H	-2.167132	-1.130122	-2.832434
H	-1.151193	-2.502870	-2.410923
H	-2.895773	-2.599941	-2.175828
H	-2.612882	-3.173936	0.321114
H	-0.885592	-3.191092	-0.000698
H	-1.519627	-2.205865	1.313145
H	1.069337	-1.625316	-0.584970
H	-0.847063	2.969642	-0.827109
H	1.615574	2.618102	-0.808879
H	-5.374792	-0.222452	0.629364
H	-4.862014	-0.469228	2.293556
H	-4.448874	2.103418	0.673952
H	-5.546339	1.849588	2.029269
H	-3.803834	1.823161	2.291736
H	3.952940	2.278444	1.057483
H	2.439782	1.673432	1.798973
H	4.009951	1.305321	2.545818

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	O6	1.436888
S1	O5	1.442597
S1	O4	1.632338
S1	C19	1.781361
O2	C12	1.350043
O2	C8	1.432107
O3	C17	1.414518
O3	C8	1.371097
O4	C15	1.385139
C7	C11	1.522251
C7	C10	1.533393
C7	C8	1.552703
C7	C9	1.504774
C8	H20	1.098895
C9	C12	1.386341
C9	C13	1.376520
C10	H21	1.090815
C10	H23	1.092052
C10	H22	1.090047
C11	H26	1.087236
C11	H24	1.090603
C11	H25	1.091068
C12	C14	1.379916
C13	C15	1.392131
C13	H27	1.081813
C14	C16	1.391494
C14	H28	1.081201
C15	C16	1.386249
C16	H29	1.082464
C17	H31	1.091411
C17	C18	1.517343
C17	H30	1.098611
C18	H34	1.089668
C18	H33	1.090996
C18	H32	1.088148
C19	H35	1.086914
C19	H37	1.088472
C19	H36	1.087594

Total SCF energy

	Value	Units
Total Energy	-1280.62979750	Eh
Nuclear Repulsion	1704.72976699	Eh
Electronic Energy	-2985.35956449	Eh
One Electron Energy	-5140.78247431	Eh
Two Electron Energy	2155.42290982	Eh
Potential Energy	-2556.60627638	Eh
Kinetic Energy	1275.97647888	Eh
Virial Ratio	2.00364687
Dispersion correction	-0.018598943	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.47688	23.69766	-1.77923
y	-0.91138	1.85075	0.93937
z	3.24428	-2.97374	0.27054
μ [Debye]			5.16007

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1280.6297975	Eh
Final Single Point Energy	-1280.64839644
Nuclear Repulsion	1704.72976699	Eh
Dispersion correction	-0.018598943	Eh

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