Fosthiazate_CONF10_gas

Title:	Fosthiazate_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383378
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_CONF10_gas
S	1.086671	0.352957	1.126970
S	-3.890383	0.204808	0.455206
P	0.167545	-0.668116	-0.431743
O	0.106576	-2.176699	0.059442
O	0.725155	-0.367447	-1.765918
O	-1.834450	-0.769434	1.811940
N	-1.493617	-0.296258	-0.407765
C	-2.107419	0.460659	-1.488162
C	1.930070	1.715908	0.205316
C	-3.605792	0.250732	-1.334445
C	1.718880	3.009833	0.984644
C	-2.232002	-0.381684	0.753639
C	3.394876	1.372972	0.007279
C	0.271622	3.472294	1.040238
C	1.184425	-2.877097	0.688794
C	2.423997	-2.971002	-0.172412
H	-1.750367	0.105366	-2.451378
H	-1.861284	1.522578	-1.401147
H	1.447224	1.797375	-0.769081
H	-4.170754	1.064219	-1.783705
H	-3.926812	-0.690084	-1.780361
H	2.121018	2.903425	1.996246
H	2.328351	3.778515	0.499761
H	3.505153	0.471922	-0.594072
H	3.901376	1.216072	0.960030
H	3.903062	2.186642	-0.514552
H	-0.359087	2.756489	1.566608
H	0.187834	4.428851	1.555072
H	-0.137329	3.602912	0.036523
H	1.411682	-2.407142	1.647754
H	0.783209	-3.868110	0.895498
H	2.200036	-3.392648	-1.151038
H	2.893606	-1.998645	-0.318236
H	3.152343	-3.617694	0.317166

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	1.848892
S1	P3	2.077732
S2	C10	1.812719
S2	C12	1.784170
P3	N7	1.702443
P3	O5	1.476941
P3	O4	1.587704
O4	C15	1.431223
O6	C12	1.195156
N7	C12	1.378901
N7	C8	1.454969
C8	H18	1.093538
C8	C10	1.520796
C8	H17	1.086970
C9	C11	1.525187
C9	C13	1.517393
C9	H19	1.090517
C10	H20	1.087556
C10	H21	1.089509
C11	H22	1.093790
C11	H23	1.094275
C11	C14	1.520367
C13	H25	1.090364
C13	H26	1.092071
C13	H24	1.088887
C14	H29	1.091671
C14	H28	1.089530
C14	H27	1.089604
C15	H31	1.088948
C15	H30	1.091837
C15	C16	1.512294
C16	H34	1.090131
C16	H33	1.089622
C16	H32	1.088877

Total SCF energy

	Value	Units
Total Energy	-1772.18717915	Eh
Nuclear Repulsion	1702.37107535	Eh
Electronic Energy	-3474.55825450	Eh
One Electron Energy	-5824.41363406	Eh
Two Electron Energy	2349.85537956	Eh
Potential Energy	-3539.48132566	Eh
Kinetic Energy	1767.29414651	Eh
Virial Ratio	2.00276866
Dispersion correction	-0.016907291	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.52804	-18.20189	0.32615
y	9.85742	-9.37558	0.48184
z	-3.14105	2.47640	-0.66466
μ [Debye]			2.24531

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.18717915	Eh
Final Single Point Energy	-1772.20408644
Nuclear Repulsion	1702.37107535	Eh
Dispersion correction	-0.016907291	Eh

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