benfuresate_CONF32_octanol

Title:	benfuresate_CONF32_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368998
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_CONF32_octanol
S	-2.872846	-0.478910	-0.024836
O	3.541060	-1.222526	0.135631
O	-1.711146	0.009794	1.006692
O	-2.675445	-1.880104	-0.332392
O	-4.090572	-0.043492	0.621783
C	2.964538	1.023790	-0.487102
C	1.785608	0.227077	0.013413
C	3.990185	-0.116804	-0.665881
C	2.228411	-1.036275	0.378380
C	3.415863	2.017108	0.585989
C	2.697758	1.745246	-1.801482
C	0.468052	0.583645	0.207235
C	1.384219	-1.975189	0.943275
C	-0.390146	-0.358997	0.766026
C	0.053666	-1.618482	1.137974
C	-2.567343	0.498743	-1.484347
C	-2.744755	1.985018	-1.253614
H	4.036984	-0.444568	-1.709290
H	4.995955	0.154191	-0.344013
H	3.653229	1.515833	1.526069
H	4.307466	2.557403	0.260681
H	2.635397	2.752547	0.788345
H	2.346359	1.057714	-2.572111
H	1.943801	2.524355	-1.677521
H	3.606075	2.226285	-2.170399
H	0.105965	1.571193	-0.054425
H	1.738658	-2.956844	1.228977
H	-0.627815	-2.326650	1.589991
H	-1.567010	0.244118	-1.838604
H	-3.277982	0.119625	-2.222903
H	-3.764139	2.229392	-0.961318
H	-2.063376	2.374487	-0.499063
H	-2.533659	2.505019	-2.187356

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	1.448069
S1	O5	1.445877
S1	O3	1.628628
S1	C16	1.783062
O2	C9	1.347837
O2	C8	1.437622
O3	C14	1.392468
C6	C7	1.508358
C6	C8	1.544302
C6	C11	1.522913
C6	C10	1.530327
C7	C9	1.387564
C7	C12	1.378645
C8	H18	1.094679
C8	H19	1.090234
C9	C13	1.383230
C10	H21	1.092108
C10	H20	1.091499
C10	H22	1.091305
C11	H23	1.090894
C11	H25	1.092034
C11	H24	1.091251
C12	H26	1.083893
C12	C14	1.391878
C13	H27	1.082081
C13	C15	1.391229
C14	C15	1.386224
C15	H28	1.081775
C16	H29	1.091329
C16	C17	1.514505
C16	H30	1.092796
C17	H31	1.088255
C17	H33	1.089420
C17	H32	1.088720

Solvation input


CPCM Dielectric	-0.02902104Eh
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	-1166.10377382	Eh
Nuclear Repulsion	1436.66067884	Eh
Electronic Energy	-2602.76445267	Eh
One Electron Energy	-4449.71341525	Eh
Two Electron Energy	1846.94896258	Eh
Potential Energy	-2327.94797102	Eh
Kinetic Energy	1161.84419720	Eh
Virial Ratio	2.00366622
Dispersion correction	-0.016443590	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.34131	-12.22415	2.11715
y	15.87214	-13.82825	2.04390
z	-9.63666	7.79766	-1.83899
μ [Debye]			8.82035

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1166.10377382	Eh
Final Single Point Energy	-1166.12021741
CPCM Dielectric	-0.02902104	Eh
Nuclear Repulsion	1436.66067884	Eh
Dispersion correction	-0.016443590	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License