Fosthiazate_CONF515_gas

Title:	Fosthiazate_CONF515_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383330
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_CONF515_gas
S	1.710355	0.466832	1.009889
S	-3.292830	-0.015357	0.876511
P	0.719758	-0.644816	-0.418921
O	1.022008	-2.095489	0.157057
O	1.053512	-0.343055	-1.826459
O	-1.098323	-0.990158	1.995513
N	-0.969541	-0.413698	-0.221276
C	-1.839381	-0.076153	-1.338977
C	2.065741	1.989871	0.030966
C	-2.992229	0.724280	-0.750872
C	0.809486	2.835910	-0.145986
C	-1.596554	-0.559389	0.998034
C	3.177598	2.712515	0.778486
C	1.044896	4.097974	-0.966714
C	0.282327	-3.259489	-0.223848
C	0.572970	-3.699042	-1.642712
H	-2.211752	-0.986821	-1.815999
H	-1.293637	0.494486	-2.086456
H	2.432707	1.662893	-0.943197
H	-2.732128	1.776401	-0.631122
H	-3.885219	0.652324	-1.368064
H	0.044176	2.236118	-0.643240
H	0.407756	3.091830	0.837972
H	3.503844	3.586981	0.215904
H	4.046036	2.070140	0.917467
H	2.844492	3.052306	1.760386
H	1.700370	4.805022	-0.459046
H	1.490693	3.864054	-1.934693
H	0.103414	4.613398	-1.155925
H	0.582807	-4.026763	0.488066
H	-0.787908	-3.088938	-0.078566
H	0.055936	-4.638140	-1.842140
H	0.237906	-2.967643	-2.377181
H	1.639156	-3.861887	-1.795186

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	1.845058
S1	P3	2.063623
S2	C10	1.812677
S2	C12	1.785523
P3	O5	1.477706
P3	O4	1.589830
P3	N7	1.716453
O4	C15	1.430773
O6	C12	1.195308
N7	C8	1.455958
N7	C12	1.378799
C8	H18	1.087286
C8	C10	1.521716
C8	H17	1.093401
C9	H19	1.091133
C9	C11	1.524884
C9	C13	1.522244
C10	H21	1.087904
C10	H20	1.090390
C11	C14	1.523751
C11	H22	1.092113
C11	H23	1.093186
C13	H25	1.089103
C13	H24	1.089782
C13	H26	1.091121
C14	H28	1.091071
C14	H27	1.089628
C14	H29	1.089886
C15	C16	1.513557
C15	H31	1.093434
C15	H30	1.088953
C16	H34	1.089275
C16	H33	1.089338
C16	H32	1.090413

Total SCF energy

	Value	Units
Total Energy	-1772.18617640	Eh
Nuclear Repulsion	1702.16836942	Eh
Electronic Energy	-3474.35454582	Eh
One Electron Energy	-5823.73940517	Eh
Two Electron Energy	2349.38485935	Eh
Potential Energy	-3539.45830451	Eh
Kinetic Energy	1767.27212811	Eh
Virial Ratio	2.00278058
Dispersion correction	-0.017576691	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.07511	-7.71296	-0.63785
y	11.88371	-11.38283	0.50088
z	-11.64456	10.56798	-1.07659
μ [Debye]			3.42603

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.1861764	Eh
Final Single Point Energy	-1772.20375309
Nuclear Repulsion	1702.16836942	Eh
Dispersion correction	-0.017576691	Eh

Report data

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