Fosthiazate_CONF386_gas

Title:	Fosthiazate_CONF386_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383349
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_CONF386_gas
S	1.624449	0.632209	1.025918
S	-3.345674	-0.014497	0.798074
P	0.707493	-0.546286	-0.402111
O	1.037042	-1.977329	0.210163
O	1.065944	-0.273254	-1.810306
O	-1.129476	-0.843143	1.993211
N	-0.993378	-0.375839	-0.246945
C	-1.851343	-0.109900	-1.392261
C	2.292000	2.006010	-0.014101
C	-3.050482	0.660815	-0.859216
C	1.416659	3.248768	0.081340
C	-1.632018	-0.486109	0.968284
C	3.713882	2.271732	0.456992
C	0.000652	3.067106	-0.438334
C	0.336387	-3.166515	-0.164042
C	0.700406	-3.645114	-1.553261
H	-2.173925	-1.050592	-1.846673
H	-1.313462	0.460051	-2.145506
H	2.312111	1.643842	-1.042953
H	-2.842403	1.728231	-0.786017
H	-3.928413	0.516645	-1.485290
H	1.391375	3.597435	1.117504
H	1.914390	4.036365	-0.493543
H	4.154460	3.073605	-0.138055
H	4.340606	1.388294	0.350984
H	3.740088	2.583723	1.502013
H	0.001986	2.668510	-1.454528
H	-0.565366	2.384719	0.195977
H	-0.531340	4.018220	-0.452394
H	0.616845	-3.905046	0.585603
H	-0.742690	-3.012912	-0.074448
H	0.206983	-4.597692	-1.748913
H	0.391378	-2.940344	-2.324386
H	1.774999	-3.796186	-1.648467

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	2.066138
S1	C9	1.847862
S2	C10	1.813779
S2	C12	1.785499
P3	O4	1.591027
P3	O5	1.478529
P3	N7	1.716418
O4	C15	1.430073
O6	C12	1.196034
N7	C8	1.455533
N7	C12	1.377244
C8	H17	1.093367
C8	H18	1.086986
C8	C10	1.521865
C9	H19	1.090920
C9	C11	1.523082
C9	C13	1.521277
C10	H20	1.089969
C10	H21	1.087895
C11	H22	1.093546
C11	H23	1.094777
C11	C14	1.519256
C13	H26	1.090914
C13	H24	1.091417
C13	H25	1.088340
C14	H29	1.089877
C14	H28	1.090128
C14	H27	1.091573
C15	H31	1.093631
C15	C16	1.513769
C15	H30	1.089060
C16	H33	1.089419
C16	H34	1.089329
C16	H32	1.090482

Total SCF energy

	Value	Units
Total Energy	-1772.18665868	Eh
Nuclear Repulsion	1715.67916147	Eh
Electronic Energy	-3487.86582015	Eh
One Electron Energy	-5850.82082654	Eh
Two Electron Energy	2362.95500639	Eh
Potential Energy	-3539.46008408	Eh
Kinetic Energy	1767.27342540	Eh
Virial Ratio	2.00278012
Dispersion correction	-0.018388001	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.61397	-8.11989	-0.50592
y	8.49525	-8.12754	0.36771
z	-10.94810	9.80991	-1.13819
μ [Debye]			3.30104

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.18665868	Eh
Final Single Point Energy	-1772.20504668
Nuclear Repulsion	1715.67916147	Eh
Dispersion correction	-0.018388001	Eh

Report data

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