Fosthiazate_CONF463_gas

Title:	Fosthiazate_CONF463_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383333
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_CONF463_gas
S	1.616563	0.798560	1.057257
S	-3.244215	-0.075676	0.155076
P	0.960642	-0.608334	-0.296719
O	1.191173	-1.922513	0.570089
O	1.535649	-0.534299	-1.657042
O	-1.227966	-0.586514	1.797504
N	-0.742444	-0.453503	-0.439161
C	-1.411543	-0.415880	-1.731399
C	2.378734	2.027585	-0.093373
C	-2.701751	0.362869	-1.518326
C	2.244466	3.402706	0.554659
C	-1.567503	-0.415792	0.663577
C	3.821098	1.650609	-0.375876
C	0.815631	3.913267	0.651034
C	0.583764	-3.177694	0.249568
C	1.260078	-3.865338	-0.916452
H	-1.631941	-1.430577	-2.073428
H	-0.775728	0.058152	-2.474900
H	1.808532	2.013055	-1.023852
H	-2.538327	1.438840	-1.577823
H	-3.461541	0.083648	-2.245128
H	2.712883	3.391458	1.543372
H	2.838728	4.096725	-0.047428
H	4.275977	2.387638	-1.041265
H	3.883750	0.679087	-0.860996
H	4.407294	1.616958	0.542837
H	0.789340	4.915097	1.078847
H	0.351550	3.964887	-0.335441
H	0.197422	3.269285	1.275772
H	0.670990	-3.773808	1.156617
H	-0.484582	-3.043265	0.056936
H	1.151504	-3.301515	-1.841903
H	2.324078	-4.002106	-0.728318
H	0.815185	-4.849706	-1.065234

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	2.059814
S1	C9	1.848068
S2	C12	1.784829
S2	C10	1.812971
P3	O4	1.591090
P3	O5	1.478713
P3	N7	1.716032
O4	C15	1.430790
O6	C12	1.195919
N7	C12	1.377743
N7	C8	1.455674
C8	H17	1.093238
C8	H18	1.087088
C8	C10	1.522001
C9	C11	1.526084
C9	C13	1.517344
C9	H19	1.091390
C10	H20	1.089936
C10	H21	1.087882
C11	C14	1.520372
C11	H22	1.094118
C11	H23	1.094220
C13	H26	1.090317
C13	H24	1.092186
C13	H25	1.087714
C14	H28	1.091407
C14	H29	1.089584
C14	H27	1.089669
C15	H31	1.093865
C15	H30	1.088898
C15	C16	1.513228
C16	H33	1.089126
C16	H32	1.089102
C16	H34	1.090434

Total SCF energy

	Value	Units
Total Energy	-1772.18684131	Eh
Nuclear Repulsion	1695.69549510	Eh
Electronic Energy	-3467.88233641	Eh
One Electron Energy	-5810.95255789	Eh
Two Electron Energy	2343.07022148	Eh
Potential Energy	-3539.46938039	Eh
Kinetic Energy	1767.28253907	Eh
Virial Ratio	2.00277505
Dispersion correction	-0.016662534	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.30871	-11.68484	-0.37614
y	7.59828	-7.45039	0.14789
z	-8.53978	7.30659	-1.23320
μ [Debye]			3.29859

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.18684131	Eh
Final Single Point Energy	-1772.20350384
Nuclear Repulsion	1695.6954951	Eh
Dispersion correction	-0.016662534	Eh

Report data

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