benfuresate_CONF9_octanol

Title:	benfuresate_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368987
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_CONF9_octanol
S	-2.681766	0.665860	-0.081480
O	3.410770	-1.384423	-0.727506
O	-1.639615	-0.103229	0.905911
O	-3.694280	1.152259	0.829453
O	-1.946387	1.589996	-0.920072
C	3.148660	0.933600	-0.174012
C	1.886278	0.134393	0.025436
C	4.159126	-0.220282	-0.333853
C	2.129499	-1.176349	-0.362949
C	3.500201	1.830776	1.004021
C	3.034089	1.755896	-1.460056
C	0.628796	0.521579	0.432146
C	1.136335	-2.138208	-0.361411
C	-0.375740	-0.440963	0.434675
C	-0.137491	-1.747675	0.040939
C	-3.335670	-0.645095	-1.096196
C	-4.107503	-1.687034	-0.314808
H	4.920050	-0.027852	-1.090480
H	4.659062	-0.438671	0.615465
H	4.470619	2.307541	0.851981
H	2.762653	2.625729	1.125634
H	3.545504	1.268947	1.937902
H	2.827448	1.124296	-2.325999
H	2.227818	2.487557	-1.382728
H	3.961406	2.298808	-1.655028
H	0.429099	1.535836	0.755316
H	1.333010	-3.160300	-0.657329
H	-0.939886	-2.474678	0.066827
H	-3.972269	-0.135874	-1.824120
H	-2.492679	-1.070152	-1.644055
H	-3.485256	-2.203568	0.414054
H	-4.964288	-1.255271	0.198424
H	-4.483254	-2.432301	-1.014918

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	O5	1.448463
S1	O3	1.628655
S1	O4	1.446225
S1	C16	1.782089
O2	C8	1.438827
O2	C9	1.348277
O3	C14	1.390506
C6	C8	1.542088
C6	C7	1.507355
C6	C11	1.530754
C6	C10	1.521929
C7	C9	1.388540
C7	C12	1.377166
C8	H19	1.094913
C8	H18	1.090192
C9	C13	1.382588
C10	H20	1.091848
C10	H22	1.090797
C10	H21	1.091200
C11	H23	1.091548
C11	H25	1.092101
C11	H24	1.091504
C12	C14	1.391253
C12	H26	1.083067
C13	H27	1.082091
C13	C15	1.391774
C14	C15	1.385383
C15	H28	1.083070
C16	H30	1.091539
C16	C17	1.513912
C16	H29	1.092903
C17	H33	1.089388
C17	H31	1.088687
C17	H32	1.088075

Solvation input


CPCM Dielectric	-0.02751047Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1166.10408105	Eh
Nuclear Repulsion	1431.97416355	Eh
Electronic Energy	-2598.07824461	Eh
One Electron Energy	-4440.80008889	Eh
Two Electron Energy	1842.72184428	Eh
Potential Energy	-2327.95794945	Eh
Kinetic Energy	1161.85386840	Eh
Virial Ratio	2.00365813
Dispersion correction	-0.016171776	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.96831	-8.98649	0.98182
y	-0.00626	-1.35298	-1.35924
z	-3.34685	2.52399	-0.82286
μ [Debye]			4.74752

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1166.10408105	Eh
Final Single Point Energy	-1166.12025283
CPCM Dielectric	-0.02751047	Eh
Nuclear Repulsion	1431.97416355	Eh
Dispersion correction	-0.016171776	Eh

Report data

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