Fosthiazate_CONF36_gas

Title:	Fosthiazate_CONF36_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383352
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_CONF36_gas
S	1.164991	0.524591	0.913846
S	-3.771448	-0.287848	0.418552
P	0.323424	-0.539902	-0.664829
O	0.477595	-2.084874	-0.332852
O	0.779062	-0.117306	-2.002966
O	-1.519605	-1.033742	1.607739
N	-1.365000	-0.294664	-0.546589
C	-2.188979	0.035602	-1.697886
C	2.237796	1.696721	-0.033133
C	-3.484788	0.606531	-1.134022
C	2.382447	2.957903	0.813423
C	-2.029981	-0.607814	0.608949
C	3.571122	1.053053	-0.361419
C	1.095470	3.750383	0.981596
C	1.166878	-2.699727	0.760254
C	2.634683	-2.885942	0.457690
H	-2.388548	-0.859787	-2.291302
H	-1.680675	0.756423	-2.334304
H	1.713329	1.940182	-0.957515
H	-3.398680	1.672946	-0.926713
H	-4.318262	0.448966	-1.815202
H	2.804577	2.703759	1.790326
H	3.131717	3.584213	0.319600
H	3.438857	0.182031	-1.000771
H	4.098391	0.746743	0.542637
H	4.204930	1.761655	-0.898876
H	0.682144	4.036023	0.012917
H	0.334110	3.178096	1.510650
H	1.275013	4.665278	1.545732
H	1.022781	-2.123007	1.674115
H	0.672001	-3.659818	0.902134
H	3.149246	-1.928066	0.381173
H	3.104775	-3.450756	1.263596
H	2.783287	-3.435568	-0.471220

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	1.849748
S1	P3	2.081729
S2	C10	1.814545
S2	C12	1.780825
P3	O4	1.587739
P3	N7	1.710233
P3	O5	1.475400
O4	C15	1.431096
O6	C12	1.199783
N7	C12	1.369500
N7	C8	1.453789
C8	C10	1.524147
C8	H18	1.087651
C8	H17	1.092562
C9	C13	1.516522
C9	H19	1.090331
C9	C11	1.525831
C10	H20	1.089786
C10	H21	1.087893
C11	C14	1.520729
C11	H23	1.094318
C11	H22	1.094131
C13	H26	1.092103
C13	H25	1.090484
C13	H24	1.088551
C14	H29	1.089733
C14	H28	1.089532
C14	H27	1.091223
C15	C16	1.510190
C15	H31	1.089407
C15	H30	1.090189
C16	H32	1.090026
C16	H34	1.089516
C16	H33	1.090636

Total SCF energy

	Value	Units
Total Energy	-1772.18646417	Eh
Nuclear Repulsion	1693.95976283	Eh
Electronic Energy	-3466.14622699	Eh
One Electron Energy	-5807.58106436	Eh
Two Electron Energy	2341.43483736	Eh
Potential Energy	-3539.46596064	Eh
Kinetic Energy	1767.27949648	Eh
Virial Ratio	2.00277657
Dispersion correction	-0.016399264	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.77203	-19.63718	0.13485
y	10.45406	-9.85428	0.59977
z	-0.54903	0.18155	-0.36748
μ [Debye]			1.82045

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.18646417	Eh
Final Single Point Energy	-1772.20286343
Nuclear Repulsion	1693.95976283	Eh
Dispersion correction	-0.016399264	Eh

Report data

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