Fosthiazate_CONF409_octanol

Title:	Fosthiazate_CONF409_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383283
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_CONF409_octanol
S	1.959608	0.418310	0.761015
S	-3.153148	0.066603	0.730746
P	0.831753	-0.728822	-0.530194
O	1.053182	-2.134487	0.171084
O	1.162408	-0.607509	-1.970806
O	-0.971541	-0.838871	1.907036
N	-0.825925	-0.353547	-0.333951
C	-1.580140	0.337075	-1.380964
C	1.805570	2.074194	-0.058600
C	-3.046664	0.084092	-1.079943
C	0.682261	2.874892	0.590528
C	-1.463045	-0.457124	0.876624
C	3.167415	2.741970	0.040829
C	0.371906	4.163936	-0.157412
C	0.851982	-3.386717	-0.525929
C	-0.593738	-3.654268	-0.863330
H	-1.319798	-0.052236	-2.361200
H	-1.359750	1.406432	-1.358674
H	1.577298	1.893347	-1.111506
H	-3.677452	0.870931	-1.486884
H	-3.381971	-0.876036	-1.470090
H	-0.224461	2.268401	0.632904
H	0.951600	3.095695	1.626955
H	3.936737	2.152569	-0.456908
H	3.468158	2.890499	1.079818
H	3.143035	3.721120	-0.439390
H	1.216689	4.853128	-0.169830
H	0.090518	3.963816	-1.193377
H	-0.462336	4.684923	0.313936
H	1.476034	-3.404931	-1.421206
H	1.232526	-4.140486	0.161482
H	-0.975056	-2.978347	-1.629009
H	-0.674062	-4.668247	-1.257702
H	-1.232980	-3.587824	0.017340

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	1.854036
S1	P3	2.062811
S2	C10	1.813902
S2	C12	1.775392
P3	O5	1.483042
P3	O4	1.586416
P3	N7	1.710918
O4	C15	1.447200
O6	C12	1.203767
N7	C12	1.371912
N7	C8	1.463569
C8	H17	1.086372
C8	C10	1.518324
C8	H18	1.092059
C9	C13	1.520011
C9	C11	1.524568
C9	H19	1.092440
C10	H20	1.087479
C10	H21	1.089262
C11	C14	1.522291
C11	H23	1.093379
C11	H22	1.091683
C13	H25	1.091790
C13	H26	1.090843
C13	H24	1.089492
C14	H27	1.090320
C14	H29	1.090668
C14	H28	1.091994
C15	H31	1.088814
C15	H30	1.091464
C15	C16	1.508486
C16	H33	1.090933
C16	H32	1.090200
C16	H34	1.090241

Solvation input


CPCM Dielectric	-0.03340195Eh
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	-1772.21168976	Eh
Nuclear Repulsion	1709.78496171	Eh
Electronic Energy	-3481.99665147	Eh
One Electron Energy	-5839.38670155	Eh
Two Electron Energy	2357.39005009	Eh
Potential Energy	-3539.43352604	Eh
Kinetic Energy	1767.22183628	Eh
Virial Ratio	2.00282356
Dispersion correction	-0.018406641	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.74335	-3.91882	-1.17546
y	11.91002	-11.15484	0.75518
z	-8.71516	7.00230	-1.71286
μ [Debye]			5.61841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.21168976	Eh
Final Single Point Energy	-1772.2300964
CPCM Dielectric	-0.03340195	Eh
Nuclear Repulsion	1709.78496171	Eh
Dispersion correction	-0.018406641	Eh

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