Fosthiazate_CONF500_water

Title:	Fosthiazate_CONF500_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383218
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_CONF500_water
S	1.960258	0.549076	0.889536
S	-3.165490	-0.258558	0.973849
P	0.814567	-0.472690	-0.491900
O	1.162069	-1.936971	0.021795
O	1.062993	-0.195130	-1.930133
O	-0.839778	-0.954398	2.002207
N	-0.850045	-0.250769	-0.185828
C	-1.736710	0.390641	-1.159337
C	1.483394	2.330179	0.725073
C	-3.140855	-0.084764	-0.832016
C	1.546684	2.873472	-0.695006
C	-1.420413	-0.550783	1.023839
C	0.166308	2.630935	1.416371
C	2.885750	2.698832	-1.388324
C	0.983524	-3.097034	-0.828946
C	-0.465775	-3.404716	-1.115638
H	-1.467472	0.102423	-2.171244
H	-1.661996	1.476087	-1.072518
H	2.291502	2.786810	1.303864
H	-3.888062	0.638136	-1.149442
H	-3.360460	-1.048937	-1.287658
H	0.741307	2.445193	-1.296552
H	1.319561	3.940522	-0.616700
H	-0.689233	2.265162	0.850089
H	0.053448	3.712544	1.508700
H	0.126213	2.204640	2.417366
H	2.875330	3.180357	-2.366236
H	3.691142	3.150310	-0.806736
H	3.136337	1.649901	-1.541193
H	1.547373	-2.956623	-1.752028
H	1.447483	-3.909914	-0.274451
H	-0.931315	-2.662178	-1.764352
H	-0.517890	-4.364051	-1.631370
H	-1.049348	-3.487853	-0.198572

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	1.851155
S1	P3	2.065183
S2	C12	1.770081
S2	C10	1.814376
P3	O4	1.590207
P3	O5	1.485688
P3	N7	1.707004
O4	C15	1.449615
O6	C12	1.207164
N7	C8	1.464685
N7	C12	1.370628
C8	C10	1.518148
C8	H18	1.091473
C8	H17	1.086055
C9	C13	1.517584
C9	C11	1.521774
C9	H19	1.093869
C10	H20	1.087043
C10	H21	1.088791
C11	H23	1.093761
C11	H22	1.092663
C11	C14	1.517988
C13	H25	1.091394
C13	H26	1.088727
C13	H24	1.089227
C14	H28	1.091207
C14	H27	1.090086
C14	H29	1.089229
C15	H30	1.090743
C15	H31	1.087886
C15	C16	1.509082
C16	H34	1.090174
C16	H33	1.090422
C16	H32	1.090376

Solvation input


CPCM Dielectric	-0.04251346Eh
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	-1772.20288977	Eh
Nuclear Repulsion	1734.76698380	Eh
Electronic Energy	-3506.96987356	Eh
One Electron Energy	-5889.70313489	Eh
Two Electron Energy	2382.73326133	Eh
Potential Energy	-3539.43473309	Eh
Kinetic Energy	1767.23184333	Eh
Virial Ratio	2.00281290
Dispersion correction	-0.019764395	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.52521	-4.11331	-1.58810
y	9.12529	-8.18416	0.94113
z	-10.57145	9.07371	-1.49773
μ [Debye]			6.04232

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.20288977	Eh
Final Single Point Energy	-1772.22265416
CPCM Dielectric	-0.04251346	Eh
Nuclear Repulsion	1734.7669838	Eh
Dispersion correction	-0.019764395	Eh

Report data

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