benfuresate_CONF47_water

Title:	benfuresate_CONF47_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368978
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_CONF47_water
S	-2.824179	-0.256779	0.251231
O	3.557835	-1.352129	0.182623
O	-1.587928	0.185282	1.204129
O	-2.802860	-1.696364	0.069523
O	-3.965085	0.360513	0.894945
C	3.052063	0.879831	-0.545894
C	1.862373	0.167713	0.044830
C	4.019195	-0.311986	-0.700855
C	2.260414	-1.093670	0.463108
C	3.584722	1.906437	0.456041
C	2.762595	1.543955	-1.885141
C	0.573602	0.599182	0.271708
C	1.400246	-1.960874	1.111425
C	-0.298497	-0.270773	0.917613
C	0.097422	-1.528899	1.341135
C	-2.478837	0.543801	-1.303938
C	-3.611273	0.297435	-2.286257
H	4.000537	-0.700185	-1.723877
H	5.048979	-0.069008	-0.439100
H	2.841946	2.683749	0.642011
H	3.834273	1.444746	1.412735
H	4.485125	2.387642	0.069470
H	2.351555	0.833589	-2.603304
H	2.047092	2.359385	-1.769875
H	3.674891	1.964813	-2.311528
H	0.243046	1.584144	-0.036788
H	1.721730	-2.939684	1.441171
H	-0.596324	-2.175127	1.861542
H	-2.347754	1.605244	-1.092477
H	-1.535927	0.141254	-1.675667
H	-3.361427	0.796497	-3.221107
H	-3.740787	-0.762054	-2.500621
H	-4.555732	0.706917	-1.932355

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	1.451164
S1	O3	1.622267
S1	O5	1.448131
S1	C16	1.782902
O2	C9	1.352322
O2	C8	1.440585
O3	C14	1.397394
C6	C11	1.522641
C6	C10	1.530202
C6	C7	1.507126
C6	C8	1.542655
C7	C9	1.387256
C7	C12	1.377886
C8	H19	1.089958
C8	H18	1.094359
C9	C13	1.382840
C10	H22	1.091660
C10	H21	1.091191
C10	H20	1.091107
C11	H25	1.091426
C11	H24	1.090943
C11	H23	1.090565
C12	H26	1.083784
C12	C14	1.390889
C13	H27	1.081736
C13	C15	1.391661
C14	C15	1.385281
C15	H28	1.081535
C16	C17	1.519229
C16	H29	1.090211
C16	H30	1.090553
C17	H31	1.088775
C17	H33	1.088543
C17	H32	1.088689

Solvation input


CPCM Dielectric	-0.03515794Eh
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	-1166.10117652	Eh
Nuclear Repulsion	1427.15849927	Eh
Electronic Energy	-2593.25967578	Eh
One Electron Energy	-4430.78016664	Eh
Two Electron Energy	1837.52049085	Eh
Potential Energy	-2327.94092108	Eh
Kinetic Energy	1161.83974457	Eh
Virial Ratio	2.00366783
Dispersion correction	-0.015939826	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.91215	-10.63527	2.27687
y	10.92780	-9.19338	1.73442
z	-13.36169	11.08760	-2.27409
μ [Debye]			9.29195

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1166.10117652	Eh
Final Single Point Energy	-1166.11711634
CPCM Dielectric	-0.03515794	Eh
Nuclear Repulsion	1427.15849927	Eh
Dispersion correction	-0.015939826	Eh

Report data

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