Fosthiazate_CONF291_water

Title:	Fosthiazate_CONF291_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383249
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_CONF291_water
S	1.927696	0.511301	0.798021
S	-3.106573	0.000075	0.625755
P	0.918517	-0.702781	-0.528318
O	1.176360	-2.096108	0.189950
O	1.300043	-0.586035	-1.958776
O	-0.935452	-0.873592	1.845524
N	-0.754590	-0.378735	-0.388005
C	-1.602045	-0.097116	-1.548190
C	2.142606	2.043229	-0.219949
C	-2.784591	0.694349	-1.020028
C	0.829271	2.738567	-0.556278
C	-1.415366	-0.491483	0.804673
C	3.103951	2.917962	0.569018
C	-0.038112	3.126785	0.628662
C	1.031070	-3.360057	-0.502710
C	-0.389570	-3.658492	-0.911852
H	-1.929453	-1.033801	-2.002726
H	-1.061545	0.480904	-2.292717
H	2.629558	1.730983	-1.143914
H	-2.553427	1.754305	-0.922338
H	-3.659104	0.575311	-1.654702
H	1.097498	3.636201	-1.121613
H	0.254946	2.122996	-1.251151
H	3.287248	3.835972	0.009052
H	4.063888	2.424731	0.719577
H	2.708751	3.197132	1.545637
H	-0.348617	2.258650	1.210876
H	0.475066	3.811983	1.304072
H	-0.941871	3.629075	0.283235
H	1.700661	-3.373429	-1.363606
H	1.389265	-4.098947	0.210851
H	-0.430752	-4.680773	-1.289474
H	-1.077224	-3.586978	-0.068785
H	-0.741178	-3.006192	-1.711756

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	1.851824
S1	P3	2.061944
S2	C10	1.815018
S2	C12	1.770260
P3	O5	1.485060
P3	O4	1.588632
P3	N7	1.709965
O4	C15	1.448604
O6	C12	1.208179
N7	C8	1.464076
N7	C12	1.368144
C8	H18	1.086539
C8	C10	1.517823
C8	H17	1.091411
C9	C13	1.520464
C9	C11	1.523634
C9	H19	1.090106
C10	H20	1.089260
C10	H21	1.087085
C11	H23	1.091616
C11	H22	1.094210
C11	C14	1.518930
C13	H26	1.089910
C13	H25	1.089690
C13	H24	1.090826
C14	H29	1.090135
C14	H27	1.090433
C14	H28	1.090425
C15	H31	1.087856
C15	H30	1.090721
C15	C16	1.508204
C16	H32	1.090575
C16	H34	1.090399
C16	H33	1.090295

Solvation input


CPCM Dielectric	-0.04139065Eh
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	-1772.20446342	Eh
Nuclear Repulsion	1732.11743901	Eh
Electronic Energy	-3504.32190243	Eh
One Electron Energy	-5884.34985906	Eh
Two Electron Energy	2380.02795663	Eh
Potential Energy	-3539.44088504	Eh
Kinetic Energy	1767.23642162	Eh
Virial Ratio	2.00281119
Dispersion correction	-0.019569110	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.65666	-3.67498	-1.01832
y	10.24772	-9.29342	0.95431
z	-7.52402	5.55560	-1.96842
μ [Debye]			6.13324

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.20446342	Eh
Final Single Point Energy	-1772.22403253
CPCM Dielectric	-0.04139065	Eh
Nuclear Repulsion	1732.11743901	Eh
Dispersion correction	-0.019569110	Eh

Report data

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