Fosthiazate_CONF524_water

Title:	Fosthiazate_CONF524_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383216
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_CONF524_water
S	1.700872	0.533607	1.078053
S	-3.312522	-0.141660	0.875928
P	0.716748	-0.562069	-0.369855
O	1.015962	-2.030107	0.157163
O	1.103219	-0.222253	-1.762314
O	-1.044344	-0.864390	2.024503
N	-0.976310	-0.382377	-0.213563
C	-1.789832	0.232659	-1.263151
C	2.261090	2.000700	0.097491
C	-3.229979	-0.124306	-0.937995
C	1.101032	2.943580	-0.195097
C	-1.591439	-0.530985	0.999762
C	3.367884	2.641651	0.919560
C	1.514741	4.137199	-1.046072
C	0.263618	-3.194805	-0.260014
C	0.190827	-3.376078	-1.756903
H	-1.516850	-0.157569	-2.239827
H	-1.646982	1.314441	-1.262937
H	2.681571	1.619140	-0.833456
H	-3.921645	0.613242	-1.336919
H	-3.499221	-1.108782	-1.317258
H	0.311882	2.402137	-0.720714
H	0.668346	3.285434	0.748569
H	3.804490	3.470886	0.363030
H	4.171070	1.937430	1.133794
H	2.992192	3.036606	1.864773
H	2.202119	4.801580	-0.522689
H	1.998704	3.816518	-1.970404
H	0.639758	4.726619	-1.320708
H	0.788846	-4.029218	0.200148
H	-0.734822	-3.149885	0.177510
H	-0.265633	-4.345109	-1.960107
H	-0.426151	-2.620903	-2.244179
H	1.180047	-3.371985	-2.213903

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	1.851407
S1	P3	2.065295
S2	C10	1.815883
S2	C12	1.768908
P3	O4	1.588210
P3	O5	1.484512
P3	N7	1.709726
O4	C15	1.447957
O6	C12	1.208539
N7	C8	1.463462
N7	C12	1.368439
C8	H18	1.091173
C8	H17	1.086597
C8	C10	1.518938
C9	C11	1.523274
C9	C13	1.520398
C9	H19	1.090438
C10	H20	1.086977
C10	H21	1.088818
C11	H23	1.092972
C11	C14	1.523168
C11	H22	1.091875
C13	H24	1.089945
C13	H26	1.091129
C13	H25	1.089464
C14	H28	1.091534
C14	H27	1.089872
C14	H29	1.090154
C15	H31	1.091021
C15	C16	1.509581
C15	H30	1.088053
C16	H32	1.090261
C16	H33	1.090133
C16	H34	1.089689

Solvation input


CPCM Dielectric	-0.04054333Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1772.20482469	Eh
Nuclear Repulsion	1699.17980926	Eh
Electronic Energy	-3471.38463395	Eh
One Electron Energy	-5818.49992957	Eh
Two Electron Energy	2347.11529562	Eh
Potential Energy	-3539.43227299	Eh
Kinetic Energy	1767.22744830	Eh
Virial Ratio	2.00281649
Dispersion correction	-0.017343413	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.77454	-9.15719	-1.38265
y	11.41413	-10.92213	0.49199
z	-12.34432	10.50246	-1.84186
μ [Debye]			5.98605

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.20482469	Eh
Final Single Point Energy	-1772.2221681
CPCM Dielectric	-0.04054333	Eh
Nuclear Repulsion	1699.17980926	Eh
Dispersion correction	-0.017343413	Eh

Report data

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