Fosthiazate_CONF42_gas

Title:	Fosthiazate_CONF42_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383341
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_CONF42_gas
S	1.687165	0.273440	0.533484
S	-3.341386	0.292487	0.416643
P	0.583945	-0.703811	-0.922128
O	0.642574	-2.233486	-0.523627
O	0.938387	-0.393547	-2.318091
O	-1.281942	-0.990616	1.464374
N	-1.044124	-0.213127	-0.682371
C	-1.863566	0.278129	-1.782519
C	1.548711	1.990860	-0.138086
C	-2.952643	1.127841	-1.145017
C	1.332276	2.943851	1.032026
C	-1.709943	-0.421431	0.500185
C	2.776012	2.314888	-0.968227
C	0.009334	2.748951	1.755880
C	1.138879	-2.838361	0.679362
C	0.340757	-4.089448	0.949305
H	-2.301444	-0.559935	-2.329854
H	-1.259515	0.854313	-2.478646
H	0.661348	2.021865	-0.775640
H	-2.606532	2.141551	-0.940022
H	-3.838638	1.181193	-1.774185
H	2.166446	2.857365	1.734639
H	1.385122	3.960650	0.630366
H	2.697209	3.326178	-1.372821
H	2.874608	1.622003	-1.801383
H	3.684272	2.262689	-0.367446
H	-0.113403	3.489185	2.545937
H	-0.835369	2.859013	1.072551
H	-0.062664	1.761707	2.210643
H	2.195556	-3.067815	0.527815
H	1.052625	-2.151058	1.521552
H	0.738026	-4.588130	1.833397
H	-0.703838	-3.848366	1.139123
H	0.396846	-4.787923	0.115106

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	P3	2.071454
S1	C9	1.849245
S2	C10	1.813207
S2	C12	1.782769
P3	O5	1.473298
P3	O4	1.581817
P3	N7	1.717225
O4	C15	1.435052
O6	C12	1.198673
N7	C12	1.373006
N7	C8	1.457101
C8	H17	1.092549
C8	H18	1.086949
C8	C10	1.521351
C9	C11	1.524532
C9	H19	1.093092
C9	C13	1.516706
C10	H20	1.090607
C10	H21	1.087973
C11	H23	1.094534
C11	H22	1.094068
C11	C14	1.520568
C13	H26	1.090229
C13	H24	1.092069
C13	H25	1.088099
C14	H28	1.092051
C14	H29	1.089332
C14	H27	1.089587
C15	H31	1.090463
C15	H30	1.091871
C15	C16	1.508339
C16	H33	1.088729
C16	H34	1.089450
C16	H32	1.090011

Total SCF energy

	Value	Units
Total Energy	-1772.18669304	Eh
Nuclear Repulsion	1720.51753632	Eh
Electronic Energy	-3492.70422936	Eh
One Electron Energy	-5860.45605029	Eh
Two Electron Energy	2367.75182092	Eh
Potential Energy	-3539.45991558	Eh
Kinetic Energy	1767.27322254	Eh
Virial Ratio	2.00278026
Dispersion correction	-0.018323267	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.03467	-7.36274	-0.32807
y	9.67644	-8.79773	0.87871
z	3.16348	-3.17335	-0.00987
μ [Debye]			2.38423

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.18669304	Eh
Final Single Point Energy	-1772.20501631
Nuclear Repulsion	1720.51753632	Eh
Dispersion correction	-0.018323267	Eh

Report data

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