ethofumesate_CONF29_gas

Title:	ethofumesate_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367914
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_CONF29_gas
S	3.744885	-0.125223	0.145697
O	-2.533782	0.641239	-1.117526
O	-3.758050	-0.476650	0.495760
O	2.521560	0.599648	0.942984
O	4.855431	-0.028115	1.051807
O	3.295784	-1.394289	-0.373661
C	-1.821795	-1.520781	-0.446837
C	-3.058968	-0.616070	-0.675053
C	-0.779941	-0.466045	-0.182658
C	-1.480631	-2.246844	-1.753606
C	-1.989246	-2.525062	0.684377
C	-1.274850	0.746721	-0.637864
C	0.489446	-0.555039	0.341045
C	-0.530179	1.906942	-0.589580
C	1.254122	0.608286	0.384993
C	0.759201	1.818665	-0.073626
C	-4.998122	0.203044	0.435894
C	-4.886857	1.680945	0.758897
C	3.997700	0.987268	-1.222379
H	-3.707052	-0.972812	-1.487326
H	-1.386066	-1.555396	-2.591917
H	-0.533113	-2.777055	-1.656438
H	-2.250419	-2.979857	-2.003572
H	-2.821320	-3.202708	0.490256
H	-1.088651	-3.135429	0.769527
H	-2.159665	-2.041115	1.642963
H	0.884470	-1.490933	0.712270
H	-0.929285	2.851449	-0.932665
H	1.374434	2.706238	-0.000277
H	-5.467502	0.061078	-0.546329
H	-5.642955	-0.285549	1.169412
H	-4.335893	2.226177	-0.004423
H	-5.884146	2.116817	0.832729
H	-4.386268	1.831141	1.715197
H	4.816785	0.585405	-1.816038
H	3.098757	1.041560	-1.832145
H	4.266907	1.970139	-0.844140

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	1.630223
S1	O5	1.436585
S1	O6	1.442897
S1	C19	1.781343
O2	C12	1.351337
O2	C8	1.432630
O3	C17	1.415396
O3	C8	1.370750
O4	C15	1.384857
C7	C8	1.549575
C7	C11	1.521928
C7	C10	1.533364
C7	C9	1.505895
C8	H20	1.098665
C9	C12	1.386704
C9	C13	1.376055
C10	H21	1.090783
C10	H23	1.091954
C10	H22	1.090117
C11	H26	1.087260
C11	H24	1.090520
C11	H25	1.091270
C12	C14	1.379485
C13	H27	1.081550
C13	C15	1.392834
C14	C16	1.391583
C14	H28	1.081243
C15	C16	1.385747
C16	H29	1.082441
C17	C18	1.516873
C17	H30	1.097831
C17	H31	1.092054
C18	H34	1.089797
C18	H33	1.090881
C18	H32	1.087886
C19	H37	1.087002
C19	H36	1.087594
C19	H35	1.088497

Total SCF energy

	Value	Units
Total Energy	-1280.63013904	Eh
Nuclear Repulsion	1704.87974242	Eh
Electronic Energy	-2985.50988146	Eh
One Electron Energy	-5141.06378973	Eh
Two Electron Energy	2155.55390828	Eh
Potential Energy	-2556.61330571	Eh
Kinetic Energy	1275.98316667	Eh
Virial Ratio	2.00364188
Dispersion correction	-0.018713016	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.09253	22.64357	-1.44896
y	-1.84208	2.54749	0.70542
z	-4.70499	3.50784	-1.19715
μ [Debye]			5.10278

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1280.63013904	Eh
Final Single Point Energy	-1280.64885205
Nuclear Repulsion	1704.87974242	Eh
Dispersion correction	-0.018713016	Eh

Report data

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