benfuresate_CONF47_octanol

Title:	benfuresate_CONF47_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368994
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_octanol
S	-2.835723	-0.246465	0.260249
O	3.561532	-1.352472	0.185537
O	-1.575407	0.204977	1.179606
O	-2.813433	-1.684939	0.085651
O	-3.958169	0.383219	0.919335
C	3.073554	0.883661	-0.540153
C	1.873690	0.171585	0.032052
C	4.038437	-0.312360	-0.685839
C	2.266525	-1.091633	0.451506
C	3.597805	1.905731	0.471416
C	2.805532	1.552470	-1.881867
C	0.584339	0.605563	0.251608
C	1.396867	-1.957835	1.089372
C	-0.296244	-0.261213	0.891108
C	0.093822	-1.523057	1.310559
C	-2.521562	0.542602	-1.308731
C	-3.660640	0.262936	-2.274420
H	4.037823	-0.696391	-1.710987
H	5.065090	-0.074359	-0.406427
H	2.856519	2.685595	0.654119
H	3.834841	1.440281	1.429799
H	4.504477	2.387391	0.099182
H	2.400191	0.846552	-2.608125
H	2.093257	2.372535	-1.777146
H	3.725252	1.969725	-2.296977
H	0.260422	1.595805	-0.047210
H	1.712697	-2.939956	1.415789
H	-0.605641	-2.168727	1.824536
H	-2.408961	1.609299	-1.112304
H	-1.575873	0.154123	-1.688667
H	-3.439298	0.760028	-3.217901
H	-3.768768	-0.801150	-2.478236
H	-4.609827	0.651324	-1.908907

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	1.449203
S1	O3	1.624012
S1	O5	1.445953
S1	C16	1.784103
O2	C9	1.347524
O2	C8	1.438252
O3	C14	1.391698
C6	C11	1.522937
C6	C10	1.530601
C6	C7	1.508027
C6	C8	1.543596
C7	C9	1.387797
C7	C12	1.378030
C8	H19	1.090290
C8	H18	1.094719
C9	C13	1.383287
C10	H22	1.092066
C10	H21	1.091480
C10	H20	1.091363
C11	H25	1.091926
C11	H24	1.091242
C11	H23	1.090904
C12	H26	1.083879
C12	C14	1.391290
C13	H27	1.082062
C13	C15	1.391360
C14	C15	1.385764
C15	H28	1.081809
C16	C17	1.519298
C16	H29	1.090461
C16	H30	1.090686
C17	H31	1.089151
C17	H33	1.088761
C17	H32	1.088812

Solvation input


CPCM Dielectric	-0.02866215Eh
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	-1166.10359487	Eh
Nuclear Repulsion	1425.86139385	Eh
Electronic Energy	-2591.96498872	Eh
One Electron Energy	-4428.17855191	Eh
Two Electron Energy	1836.21356319	Eh
Potential Energy	-2327.95339284	Eh
Kinetic Energy	1161.84979797	Eh
Virial Ratio	2.00366123
Dispersion correction	-0.015889141	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.87727	-10.72726	2.15001
y	10.79284	-9.19754	1.59530
z	-13.29778	11.12864	-2.16914
μ [Debye]			8.75821

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1166.10359487	Eh
Final Single Point Energy	-1166.11948401
CPCM Dielectric	-0.02866215	Eh
Nuclear Repulsion	1425.86139385	Eh
Dispersion correction	-0.015889141	Eh

Report data

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