Fosthiazate_CONF500_octanol

Title:	Fosthiazate_CONF500_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383271
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H18NO3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
Fosthiazate_CONF500_octanol
S	1.940903	0.545460	0.888076
S	-3.186788	-0.238165	1.000172
P	0.787938	-0.471632	-0.493837
O	1.142508	-1.934597	0.019853
O	1.025043	-0.191672	-1.931385
O	-0.855309	-0.939557	2.015790
N	-0.876744	-0.251785	-0.176634
C	-1.765333	0.390773	-1.145482
C	1.483368	2.329694	0.719902
C	-3.171425	-0.071705	-0.805907
C	1.567112	2.875634	-0.698786
C	-1.438490	-0.540461	1.041765
C	0.162470	2.643747	1.398716
C	2.911649	2.690285	-1.378546
C	1.003600	-3.092179	-0.835889
C	-0.434447	-3.435570	-1.138879
H	-1.503371	0.098402	-2.158238
H	-1.684973	1.476702	-1.064726
H	2.288779	2.779404	1.308727
H	-3.915276	0.655324	-1.122803
H	-3.402899	-1.035306	-1.257569
H	0.767371	2.452075	-1.310999
H	1.346852	3.945126	-0.623823
H	-0.691318	2.285476	0.824942
H	0.056694	3.726469	1.491843
H	0.108181	2.217448	2.399299
H	2.915728	3.175600	-2.354942
H	3.717291	3.131147	-0.788578
H	3.152116	1.639431	-1.534242
H	1.572935	-2.935950	-1.753795
H	1.482003	-3.897132	-0.280471
H	-0.910418	-2.702336	-1.790496
H	-0.459850	-4.394370	-1.658300
H	-1.025563	-3.535903	-0.228342

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	C9	1.849625
S1	P3	2.067242
S2	C10	1.813799
S2	C12	1.774728
P3	O4	1.590555
P3	O5	1.483624
P3	N7	1.708835
O4	C15	1.446232
O6	C12	1.203371
N7	C12	1.372366
N7	C8	1.463263
C8	C10	1.518648
C8	H18	1.091889
C8	H17	1.086177
C9	C13	1.517956
C9	C11	1.522412
C9	H19	1.094368
C10	H20	1.087340
C10	H21	1.089085
C11	H23	1.094508
C11	C14	1.517962
C11	H22	1.092608
C13	H25	1.091855
C13	H26	1.088965
C13	H24	1.089279
C14	H28	1.091550
C14	H27	1.090365
C14	H29	1.089201
C15	H30	1.091376
C15	H31	1.088718
C15	C16	1.509205
C16	H34	1.090212
C16	H33	1.090752
C16	H32	1.090314

Solvation input


CPCM Dielectric	-0.03358750Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1772.20967642	Eh
Nuclear Repulsion	1732.12352445	Eh
Electronic Energy	-3504.33320088	Eh
One Electron Energy	-5884.27654767	Eh
Two Electron Energy	2379.94334680	Eh
Potential Energy	-3539.43667215	Eh
Kinetic Energy	1767.22699573	Eh
Virial Ratio	2.00281949
Dispersion correction	-0.019616850	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.87732	-4.29438	-1.41706
y	9.03571	-8.20263	0.83308
z	-10.68297	9.26523	-1.41773
μ [Debye]			5.51754

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.20967642	Eh
Final Single Point Energy	-1772.22929327
CPCM Dielectric	-0.0335875	Eh
Nuclear Repulsion	1732.12352445	Eh
Dispersion correction	-0.019616850	Eh

Report data

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