Fosthiazate_CONF447_water

Title:	Fosthiazate_CONF447_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383225
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_CONF447_water
S	1.463503	0.307877	0.890167
S	-3.549050	-0.045160	0.885614
P	0.364650	-0.571635	-0.630425
O	0.465988	-2.130383	-0.332812
O	0.736046	-0.096033	-1.986526
O	-1.309747	-1.110707	1.791048
N	-1.301043	-0.334075	-0.365237
C	-2.095808	0.513409	-1.257609
C	2.146613	1.809427	0.052920
C	-3.545991	0.235569	-0.907660
C	1.065580	2.867163	-0.128733
C	-1.867984	-0.590808	0.854948
C	3.304026	2.270884	0.924214
C	1.570004	4.112466	-0.844117
C	1.746632	-2.807974	-0.354094
C	1.493623	-4.287844	-0.457263
H	-1.902567	0.262365	-2.296514
H	-1.851651	1.563887	-1.095484
H	2.530469	1.488412	-0.915899
H	-4.181998	1.081114	-1.155464
H	-3.922314	-0.653901	-1.408663
H	0.239554	2.448467	-0.706438
H	0.657379	3.134574	0.849218
H	3.807028	3.112766	0.449495
H	4.046278	1.484995	1.059405
H	2.964072	2.598708	1.907373
H	0.741858	4.791916	-1.044609
H	2.303820	4.660762	-0.254483
H	2.029639	3.861903	-1.801517
H	2.337157	-2.456376	-1.202160
H	2.287033	-2.566213	0.561688
H	2.450922	-4.808445	-0.455076
H	0.912037	-4.655601	0.387819
H	0.975125	-4.544071	-1.380536

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	1.849939
S1	P3	2.072009
S2	C10	1.815117
S2	C12	1.767669
P3	O4	1.590138
P3	O5	1.484299
P3	N7	1.703318
O4	C15	1.449011
O6	C12	1.207562
N7	C12	1.369739
N7	C8	1.464994
C8	H17	1.086135
C8	H18	1.090597
C8	C10	1.517462
C9	C11	1.523298
C9	C13	1.520428
C9	H19	1.090416
C10	H20	1.086673
C10	H21	1.088016
C11	C14	1.522169
C11	H22	1.091498
C11	H23	1.092943
C13	H24	1.089557
C13	H26	1.090706
C13	H25	1.089420
C14	H29	1.091174
C14	H28	1.089396
C14	H27	1.089805
C15	H31	1.090476
C15	H30	1.091585
C15	C16	1.504883
C16	H34	1.089461
C16	H32	1.089703
C16	H33	1.089794

Solvation input


CPCM Dielectric	-0.03766855Eh
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	-1772.20614577	Eh
Nuclear Repulsion	1677.70741116	Eh
Electronic Energy	-3449.91355692	Eh
One Electron Energy	-5775.83360597	Eh
Two Electron Energy	2325.92004905	Eh
Potential Energy	-3539.45181042	Eh
Kinetic Energy	1767.24566466	Eh
Virial Ratio	2.00280690
Dispersion correction	-0.015766650	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.87433	-15.79073	0.08360
y	10.98123	-9.85955	1.12168
z	-6.90068	5.63912	-1.26157
μ [Debye]			4.29609

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.20614577	Eh
Final Single Point Energy	-1772.22191242
CPCM Dielectric	-0.03766855	Eh
Nuclear Repulsion	1677.70741116	Eh
Dispersion correction	-0.015766650	Eh

Report data

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