benfuresate_CONF43_gas

Title:	benfuresate_CONF43_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369010
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H16O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
benfuresate_CONF43_gas
S	-2.864791	-0.209277	0.312951
O	3.507198	-1.278975	-0.294305
O	-1.551639	0.081549	1.237130
O	-2.769525	-1.530216	-0.262240
O	-3.966744	0.168435	1.156515
C	3.067983	1.101360	-0.343091
C	1.876981	0.275742	0.064114
C	4.100288	-0.024062	-0.633540
C	2.232506	-1.062271	0.074481
C	3.527819	2.002338	0.803900
C	2.785686	1.935197	-1.591586
C	0.604459	0.660415	0.428815
C	1.339213	-2.050030	0.450484
C	-0.300138	-0.323980	0.808128
C	0.058922	-1.664217	0.824686
C	-2.672627	0.998032	-0.997650
C	-3.806901	0.868363	-2.001364
H	4.383241	-0.049263	-1.689424
H	5.012356	0.095026	-0.044293
H	2.762247	2.738984	1.051700
H	3.733593	1.424556	1.705236
H	4.435178	2.547250	0.535476
H	2.021498	2.688737	-1.395097
H	3.683294	2.460821	-1.923561
H	2.435516	1.311879	-2.414774
H	0.311152	1.703832	0.446981
H	1.626755	-3.092208	0.459898
H	-0.657757	-2.410948	1.134759
H	-2.661327	1.979378	-0.522917
H	-1.703164	0.823802	-1.467018
H	-3.801797	-0.108101	-2.481235
H	-4.776185	1.019334	-1.529467
H	-3.690536	1.624909	-2.776042

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	1.443884
S1	O3	1.631887
S1	O5	1.438251
S1	C16	1.792260
O2	C8	1.428861
O2	C9	1.344546
O3	C14	1.383745
C6	C8	1.554538
C6	C7	1.505306
C6	C11	1.527650
C6	C10	1.529313
C7	C9	1.384480
C7	C12	1.378511
C8	H19	1.092365
C8	H18	1.093430
C9	C13	1.383842
C10	H22	1.091916
C10	H21	1.090221
C10	H20	1.090941
C11	H25	1.090313
C11	H24	1.091874
C11	H23	1.091061
C12	H26	1.084010
C12	C14	1.389679
C13	H27	1.081159
C13	C15	1.388533
C14	C15	1.387600
C15	H28	1.080454
C16	H30	1.091110
C16	H29	1.090201
C16	C17	1.520143
C17	H33	1.089049
C17	H32	1.088573
C17	H31	1.088018

Total SCF energy

	Value	Units
Total Energy	-1166.08252741	Eh
Nuclear Repulsion	1425.21868082	Eh
Electronic Energy	-2591.30120823	Eh
One Electron Energy	-4426.67469092	Eh
Two Electron Energy	1835.37348269	Eh
Potential Energy	-2327.97965962	Eh
Kinetic Energy	1161.89713221	Eh
Virial Ratio	2.00360221
Dispersion correction	-0.015790727	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.38605	-10.88815	1.49789
y	13.82235	-12.40315	1.41920
z	-10.39636	9.23199	-1.16436
μ [Debye]			6.02226

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1166.08252741	Eh
Final Single Point Energy	-1166.09831814
Nuclear Repulsion	1425.21868082	Eh
Dispersion correction	-0.015790727	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License