benfuresate_CONF40_water

Title:	benfuresate_CONF40_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368981
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_CONF40_water
S	-2.980674	-0.018198	-0.195861
O	3.352930	-1.373965	-0.048416
O	-1.728897	0.292537	-1.182073
O	-4.080020	0.638474	-0.872392
O	-3.046010	-1.445632	0.054899
C	2.965742	0.951209	0.418468
C	1.739694	0.239387	-0.091154
C	3.869064	-0.264951	0.712615
C	2.069136	-1.081517	-0.359204
C	2.705283	1.771029	1.674675
C	3.554960	1.831775	-0.685087
C	0.470673	0.705966	-0.355298
C	1.158415	-1.973110	-0.895315
C	-0.454450	-0.190609	-0.879038
C	-0.126410	-1.506970	-1.158807
C	-2.602422	0.849613	1.324950
C	-1.760199	0.059459	2.306166
H	4.909159	-0.107076	0.427495
H	3.833977	-0.531995	1.773333
H	3.636828	2.182450	2.067416
H	2.039326	2.608973	1.463432
H	2.247571	1.165505	2.457932
H	2.853739	2.619148	-0.965573
H	4.476495	2.307815	-0.344876
H	3.786353	1.254308	-1.581570
H	0.192974	1.735750	-0.162411
H	1.425565	-2.999833	-1.106926
H	-0.859189	-2.175401	-1.589907
H	-2.148842	1.799731	1.039809
H	-3.583923	1.071386	1.749691
H	-1.628314	0.670691	3.197822
H	-2.255199	-0.860369	2.608407
H	-0.771710	-0.182389	1.923710

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	O3	1.623612
S1	O5	1.450764
S1	O4	1.448266
S1	C16	1.791378
O2	C9	1.352864
O2	C8	1.440651
O3	C14	1.396236
C6	C8	1.543230
C6	C7	1.506519
C6	C10	1.522498
C6	C11	1.529839
C7	C9	1.387505
C7	C12	1.377636
C8	H18	1.089961
C8	H19	1.094379
C9	C13	1.382666
C10	H22	1.090711
C10	H20	1.091462
C10	H21	1.090996
C11	H24	1.091597
C11	H25	1.091189
C11	H23	1.091027
C12	H26	1.083871
C12	C14	1.390684
C13	H27	1.081808
C13	C15	1.391937
C14	C15	1.385167
C15	H28	1.081486
C16	H29	1.090763
C16	H30	1.092214
C16	C17	1.515410
C17	H33	1.087140
C17	H32	1.087409
C17	H31	1.089059

Solvation input


CPCM Dielectric	-0.03511456Eh
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	-1166.09879589	Eh
Nuclear Repulsion	1444.40247647	Eh
Electronic Energy	-2610.50127236	Eh
One Electron Energy	-4465.18139767	Eh
Two Electron Energy	1854.68012531	Eh
Potential Energy	-2327.94118113	Eh
Kinetic Energy	1161.84238524	Eh
Virial Ratio	2.00366350
Dispersion correction	-0.017071736	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.15842	-14.68898	2.46944
y	10.08068	-8.36557	1.71510
z	12.23803	-10.08830	2.14974
μ [Debye]			9.39472

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1166.09879589	Eh
Final Single Point Energy	-1166.11586763
CPCM Dielectric	-0.03511456	Eh
Nuclear Repulsion	1444.40247647	Eh
Dispersion correction	-0.017071736	Eh

Report data

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