Fosthiazate_CONF284_octanol

Title:	Fosthiazate_CONF284_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383304
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_CONF284_octanol
S	1.828506	0.587379	0.778042
S	-3.158586	0.165221	0.395742
P	0.900146	-0.776783	-0.450393
O	1.125318	-2.087183	0.418818
O	1.342846	-0.823881	-1.865273
O	-1.134132	-0.748276	1.814586
N	-0.769095	-0.408134	-0.428833
C	-1.526287	-0.161988	-1.658544
C	1.511256	2.127557	-0.206930
C	-2.692921	0.725585	-1.264021
C	1.125955	3.244366	0.754995
C	-1.513389	-0.407890	0.723795
C	2.730830	2.453968	-1.045620
C	-0.210264	3.039103	1.447830
C	1.117444	-3.401630	-0.188306
C	-0.246946	-3.811504	-0.681992
H	-1.878116	-1.109235	-2.070625
H	-0.906149	0.331444	-2.401327
H	0.659327	1.929878	-0.862467
H	-2.408584	1.776726	-1.224063
H	-3.529909	0.611625	-1.949033
H	1.921510	3.390637	1.491869
H	1.088523	4.165936	0.165720
H	2.537060	3.346908	-1.644037
H	2.974728	1.641264	-1.728963
H	3.605076	2.650449	-0.423857
H	-1.017501	2.923630	0.721370
H	-0.210595	2.158435	2.090713
H	-0.455034	3.899287	2.072045
H	1.854811	-3.432666	-0.992271
H	1.458852	-4.066456	0.603556
H	-0.578188	-3.217991	-1.535226
H	-0.199252	-4.850251	-1.012179
H	-0.997330	-3.746586	0.106167

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	P3	2.057144
S1	C9	1.855523
S2	C10	1.812640
S2	C12	1.772780
P3	O5	1.483269
P3	O4	1.588515
P3	N7	1.709600
O4	C15	1.447906
O6	C12	1.203962
N7	C12	1.372051
N7	C8	1.464963
C8	H17	1.091270
C8	H18	1.086173
C8	C10	1.518048
C9	H19	1.092972
C9	C11	1.523489
C9	C13	1.515687
C10	H20	1.089652
C10	H21	1.087556
C11	H22	1.094206
C11	H23	1.094503
C11	C14	1.519090
C13	H26	1.090642
C13	H24	1.092242
C13	H25	1.089464
C14	H27	1.092113
C14	H28	1.090355
C14	H29	1.090630
C15	H31	1.088852
C15	H30	1.091345
C15	C16	1.507741
C16	H33	1.091006
C16	H32	1.090865
C16	H34	1.090177

Solvation input


CPCM Dielectric	-0.03370388Eh
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	-1772.21279201	Eh
Nuclear Repulsion	1726.26545823	Eh
Electronic Energy	-3498.47825024	Eh
One Electron Energy	-5872.43939269	Eh
Two Electron Energy	2373.96114245	Eh
Potential Energy	-3539.44382419	Eh
Kinetic Energy	1767.23103218	Eh
Virial Ratio	2.00281896
Dispersion correction	-0.019159634	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.73984	-3.72298	-0.98314
y	9.06312	-8.21313	0.84999
z	-7.09486	5.28303	-1.81183
μ [Debye]			5.66757

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.21279201	Eh
Final Single Point Energy	-1772.23195164
CPCM Dielectric	-0.03370388	Eh
Nuclear Repulsion	1726.26545823	Eh
Dispersion correction	-0.019159634	Eh

Report data

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