Fosthiazate_CONF143_gas

Title:	Fosthiazate_CONF143_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383369
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_CONF143_gas
S	1.436132	0.301323	0.951401
S	-3.594779	0.198494	0.801608
P	0.343978	-0.538396	-0.607895
O	0.334504	-2.105908	-0.316466
O	0.771364	-0.099646	-1.953602
O	-1.357559	-0.759493	1.857477
N	-1.304945	-0.186670	-0.357708
C	-2.091424	0.507067	-1.367518
C	2.410358	1.596150	0.062966
C	-3.548466	0.247568	-1.009482
C	1.793129	2.975735	0.255201
C	-1.896436	-0.341316	0.875589
C	3.833907	1.531672	0.595721
C	0.384077	3.119989	-0.293395
C	1.366444	-2.975080	-0.803017
C	2.604728	-2.971478	0.065681
H	-1.856292	0.130061	-2.360310
H	-1.876765	1.577817	-1.351210
H	2.403093	1.333164	-0.995231
H	-4.195023	1.039671	-1.381161
H	-3.897065	-0.704995	-1.407867
H	1.809272	3.237197	1.316968
H	2.451645	3.693055	-0.245600
H	4.448100	2.283732	0.097193
H	4.285050	0.556748	0.417476
H	3.873337	1.731434	1.667373
H	0.051697	4.156471	-0.240383
H	0.332392	2.803689	-1.336398
H	-0.323544	2.521953	0.281816
H	0.912061	-3.965319	-0.811411
H	1.612221	-2.714452	-1.834991
H	2.356018	-3.159760	1.109140
H	3.278244	-3.760586	-0.270710
H	3.142477	-2.026619	0.012029

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	1.847975
S1	P3	2.080705
S2	C10	1.812347
S2	C12	1.783602
P3	N7	1.704480
P3	O5	1.478542
P3	O4	1.594401
O4	C15	1.434257
O6	C12	1.195560
N7	C12	1.376517
N7	C8	1.455863
C8	C10	1.522662
C8	H18	1.092177
C8	H17	1.087684
C9	H19	1.090411
C9	C11	1.523542
C9	C13	1.521341
C10	H20	1.087938
C10	H21	1.089774
C11	H22	1.093605
C11	H23	1.094985
C11	C14	1.518945
C13	H26	1.090824
C13	H24	1.091493
C13	H25	1.088934
C14	H27	1.089762
C14	H29	1.090524
C14	H28	1.091133
C15	H30	1.089545
C15	C16	1.512612
C15	H31	1.092384
C16	H32	1.089088
C16	H34	1.088490
C16	H33	1.090630

Total SCF energy

	Value	Units
Total Energy	-1772.18570575	Eh
Nuclear Repulsion	1706.85022103	Eh
Electronic Energy	-3479.03592678	Eh
One Electron Energy	-5833.42991003	Eh
Two Electron Energy	2354.39398325	Eh
Potential Energy	-3539.46846422	Eh
Kinetic Energy	1767.28275848	Eh
Virial Ratio	2.00277429
Dispersion correction	-0.017417006	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.58988	-17.38553	0.20435
y	8.47835	-8.17557	0.30278
z	-6.33534	5.26598	-1.06936
μ [Debye]			2.87231

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.18570575	Eh
Final Single Point Energy	-1772.20312275
Nuclear Repulsion	1706.85022103	Eh
Dispersion correction	-0.017417006	Eh

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