Fosthiazate_CONF582_water

Title:	Fosthiazate_CONF582_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383206
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_CONF582_water
S	1.408940	0.367126	0.803994
S	-3.595599	-0.076155	0.437626
P	0.447649	-0.737590	-0.646886
O	0.554581	-2.224278	-0.093970
O	0.897839	-0.492505	-2.040462
O	-1.474322	-1.036806	1.675825
N	-1.220276	-0.435611	-0.525850
C	-2.028211	-0.078920	-1.695732
C	1.515426	2.024671	-0.023043
C	-3.219784	0.694695	-1.162094
C	1.340006	3.065618	1.079227
C	-1.917349	-0.597398	0.642865
C	2.823703	2.142146	-0.779641
C	1.356219	4.491025	0.546703
C	1.832793	-2.903798	-0.023300
C	1.587389	-4.383466	-0.149933
H	-2.349219	-0.983457	-2.213139
H	-1.456812	0.535171	-2.385636
H	0.672866	2.098692	-0.714335
H	-2.984050	1.746070	-1.005444
H	-4.075663	0.615297	-1.827474
H	0.392227	2.882675	1.589090
H	2.129203	2.944563	1.827282
H	2.865671	3.090259	-1.317663
H	2.934010	1.346113	-1.513716
H	3.676240	2.102653	-0.100331
H	0.617077	4.628035	-0.244556
H	1.118110	5.193380	1.345667
H	2.330620	4.770940	0.147010
H	2.489984	-2.552197	-0.820863
H	2.297736	-2.663223	0.933475
H	1.136904	-4.632680	-1.110386
H	2.540298	-4.907661	-0.079709
H	0.943140	-4.753159	0.647583

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	1.855474
S1	P3	2.061439
S2	C10	1.815090
S2	C12	1.769277
P3	O4	1.589777
P3	O5	1.484854
P3	N7	1.699357
O4	C15	1.449334
O6	C12	1.206797
N7	C8	1.465814
N7	C12	1.370394
C8	H18	1.086081
C8	C10	1.517595
C8	H17	1.090387
C9	C13	1.515859
C9	C11	1.526218
C9	H19	1.092369
C10	H20	1.088806
C10	H21	1.086997
C11	C14	1.521719
C11	H23	1.094108
C11	H22	1.091656
C13	H24	1.090939
C13	H26	1.090798
C13	H25	1.088440
C14	H28	1.090111
C14	H29	1.089754
C14	H27	1.091418
C15	H31	1.090627
C15	H30	1.091618
C15	C16	1.505216
C16	H33	1.089838
C16	H32	1.089731
C16	H34	1.089845

Solvation input


CPCM Dielectric	-0.03942982Eh
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	-1772.20517773	Eh
Nuclear Repulsion	1672.67546297	Eh
Electronic Energy	-3444.88064070	Eh
One Electron Energy	-5765.63124907	Eh
Two Electron Energy	2320.75060837	Eh
Potential Energy	-3539.44312167	Eh
Kinetic Energy	1767.23794395	Eh
Virial Ratio	2.00281073
Dispersion correction	-0.015597902	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.04862	-15.08518	-0.03656
y	12.17018	-10.80066	1.36952
z	-4.72393	3.46179	-1.26214
μ [Debye]			4.73479

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.20517773	Eh
Final Single Point Energy	-1772.22077563
CPCM Dielectric	-0.03942982	Eh
Nuclear Repulsion	1672.67546297	Eh
Dispersion correction	-0.015597902	Eh

Report data

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