benfuresate_CONF58_water

Title:	benfuresate_CONF58_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368972
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_CONF58_water
S	-2.735595	0.530770	0.354290
O	3.456462	-1.414682	0.326968
O	-1.638241	0.204576	-0.804456
O	-2.073841	0.542627	1.644832
O	-3.413766	1.721645	-0.114218
C	3.284458	0.896547	-0.272508
C	1.945044	0.208219	-0.210767
C	4.143253	-0.154890	0.455025
C	2.154052	-1.130662	0.089270
C	3.321811	2.245863	0.428449
C	3.709430	1.040273	-1.736395
C	0.675275	0.670502	-0.480454
C	1.121490	-2.049340	0.116044
C	-0.366907	-0.248774	-0.457140
C	-0.160038	-1.587884	-0.171834
C	-3.824937	-0.874011	0.238194
C	-4.434945	-1.046773	-1.137574
H	5.142790	-0.263281	0.034873
H	4.233158	0.081760	1.519979
H	4.334329	2.653179	0.426102
H	2.677596	2.965452	-0.078775
H	2.991529	2.168865	1.464791
H	3.017891	1.688496	-2.276633
H	4.706508	1.479471	-1.805419
H	3.732000	0.075801	-2.246488
H	0.489859	1.709938	-0.723889
H	1.293206	-3.092543	0.345063
H	-0.990367	-2.282969	-0.175869
H	-3.245618	-1.745218	0.546811
H	-4.588980	-0.695530	0.997985
H	-3.683796	-1.253391	-1.897160
H	-5.111688	-1.899096	-1.103406
H	-5.014527	-0.176810	-1.439213

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	1.450365
S1	O5	1.448309
S1	O3	1.628889
S1	C16	1.781447
O2	C8	1.440540
O2	C9	1.354046
O3	C14	1.393716
C6	C11	1.531086
C6	C10	1.520983
C6	C7	1.507195
C6	C8	1.540244
C7	C9	1.387915
C7	C12	1.377951
C8	H19	1.094629
C8	H18	1.089656
C9	C13	1.382342
C10	H21	1.090916
C10	H20	1.091377
C10	H22	1.090422
C11	H24	1.091707
C11	H23	1.090998
C11	H25	1.091288
C12	C14	1.389876
C12	H26	1.083544
C13	H27	1.081762
C13	C15	1.392167
C14	C15	1.384706
C15	H28	1.082869
C16	H29	1.090805
C16	H30	1.092199
C16	C17	1.514825
C17	H31	1.088066
C17	H32	1.088854
C17	H33	1.087997

Solvation input


CPCM Dielectric	-0.03453409Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1166.09975945	Eh
Nuclear Repulsion	1421.86311203	Eh
Electronic Energy	-2587.96287148	Eh
One Electron Energy	-4420.90651509	Eh
Two Electron Energy	1832.94364361	Eh
Potential Energy	-2327.94358102	Eh
Kinetic Energy	1161.84382158	Eh
Virial Ratio	2.00366309
Dispersion correction	-0.015740888	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.23917	-8.75964	0.47953
y	0.68647	-2.05964	-1.37317
z	-5.07266	4.43230	-0.64036
μ [Debye]			4.03946

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1166.09975945	Eh
Final Single Point Energy	-1166.11550034
CPCM Dielectric	-0.03453409	Eh
Nuclear Repulsion	1421.86311203	Eh
Dispersion correction	-0.015740888	Eh

Report data

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