benfuresate_CONF48_octanol

Title:	benfuresate_CONF48_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368993
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_CONF48_octanol
S	-2.693880	-0.194751	-0.569503
O	3.611809	-1.059375	-0.398669
O	-1.722387	-0.593829	0.679871
O	-2.119575	0.953220	-1.245122
O	-2.960726	-1.388531	-1.348520
C	2.959550	1.155976	0.338069
C	1.814821	0.178679	0.270216
C	4.132090	0.256881	-0.137183
C	2.287984	-1.051358	-0.162030
C	3.187866	1.659000	1.762198
C	2.739472	2.334648	-0.608672
C	0.474233	0.351454	0.542952
C	1.453511	-2.144103	-0.322253
C	-0.369956	-0.741136	0.380153
C	0.100977	-1.972359	-0.047515
C	-4.135871	0.264743	0.361927
C	-3.940318	1.502038	1.212996
H	4.589989	0.629462	-1.056054
H	4.914767	0.167025	0.619034
H	4.067462	2.304558	1.806756
H	2.333475	2.239742	2.113584
H	3.342494	0.833698	2.458633
H	3.609439	2.994473	-0.615597
H	2.563795	1.998947	-1.631606
H	1.877338	2.927662	-0.298996
H	0.083912	1.302858	0.883308
H	1.831839	-3.101921	-0.653987
H	-0.578976	-2.807037	-0.154871
H	-4.906164	0.419013	-0.397351
H	-4.424279	-0.608020	0.949364
H	-4.893233	1.748634	1.679046
H	-3.214029	1.345186	2.007498
H	-3.634387	2.359512	0.616579

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	C16	1.777086
S1	O5	1.450236
S1	O3	1.632176
S1	O4	1.450560
O2	C8	1.439304
O2	C9	1.344833
O3	C14	1.393054
C6	C10	1.527516
C6	C11	1.527750
C6	C8	1.552123
C6	C7	1.506691
C7	C9	1.386979
C7	C12	1.378917
C8	H19	1.092026
C8	H18	1.092159
C9	C13	1.384236
C10	H20	1.091980
C10	H21	1.091200
C10	H22	1.090896
C11	H25	1.091256
C11	H23	1.091906
C11	H24	1.090849
C12	H26	1.083218
C12	C14	1.390292
C13	H27	1.081940
C13	C15	1.390800
C14	C15	1.385853
C15	H28	1.081919
C16	H30	1.090861
C16	H29	1.092545
C16	C17	1.514417
C17	H32	1.087811
C17	H31	1.089063
C17	H33	1.088379

Solvation input


CPCM Dielectric	-0.02687898Eh
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	-1166.10259105	Eh
Nuclear Repulsion	1428.50594524	Eh
Electronic Energy	-2594.60853629	Eh
One Electron Energy	-4434.45125641	Eh
Two Electron Energy	1839.84272012	Eh
Potential Energy	-2327.95377689	Eh
Kinetic Energy	1161.85118584	Eh
Virial Ratio	2.00365917
Dispersion correction	-0.015659354	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.19838	-7.27615	-0.07777
y	14.00611	-12.70980	1.29631
z	8.01200	-6.20638	1.80562
μ [Debye]			5.65328

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1166.10259105	Eh
Final Single Point Energy	-1166.1182504
CPCM Dielectric	-0.02687898	Eh
Nuclear Repulsion	1428.50594524	Eh
Dispersion correction	-0.015659354	Eh

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