Fosthiazate_CONF6_gas

Title:	Fosthiazate_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383323
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_CONF6_gas
S	1.131490	0.365877	1.267199
S	-3.872677	0.166675	0.830089
P	0.144811	-0.498137	-0.350662
O	0.122366	-2.058617	-0.033800
O	0.636549	-0.055398	-1.672270
O	-1.680836	-0.763949	1.999572
N	-1.516853	-0.167747	-0.204373
C	-2.242926	0.567901	-1.228515
C	2.297595	1.515556	0.411431
C	-3.715848	0.279819	-0.973251
C	1.785866	2.949119	0.475456
C	-2.173173	-0.346538	0.992595
C	3.657640	1.361358	1.074298
C	0.451797	3.176243	-0.215418
C	1.271053	-2.803692	0.378470
C	2.396954	-2.776646	-0.631694
H	-1.940546	0.238428	-2.219686
H	-2.040584	1.638523	-1.148543
H	2.356618	1.195430	-0.629140
H	-4.349326	1.077234	-1.355693
H	-4.025026	-0.662241	-1.425480
H	1.725736	3.267973	1.519915
H	2.547896	3.581038	0.007613
H	4.378907	2.026284	0.595778
H	4.030968	0.341747	0.988925
H	3.622376	1.620249	2.133301
H	0.472659	2.819332	-1.245570
H	-0.353160	2.658158	0.307506
H	0.200569	4.236484	-0.230380
H	1.611637	-2.435339	1.348621
H	0.905355	-3.820056	0.519035
H	3.182177	-3.462638	-0.312702
H	2.055773	-3.086013	-1.618573
H	2.841875	-1.785857	-0.724076

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	1.847675
S1	P3	2.082674
S2	C12	1.782725
S2	C10	1.813679
P3	O4	1.592483
P3	O5	1.477996
P3	N7	1.700496
O4	C15	1.429890
O6	C12	1.196090
N7	C12	1.376755
N7	C8	1.455069
C8	H17	1.087385
C8	C10	1.522383
C8	H18	1.092506
C9	H19	1.090299
C9	C11	1.523505
C9	C13	1.520820
C10	H20	1.087854
C10	H21	1.089761
C11	H23	1.094938
C11	H22	1.093699
C11	C14	1.519418
C13	H24	1.091483
C13	H26	1.090759
C13	H25	1.089160
C14	H29	1.089702
C14	H28	1.090787
C14	H27	1.090428
C15	H31	1.089261
C15	H30	1.092188
C15	C16	1.512883
C16	H34	1.090024
C16	H33	1.089056
C16	H32	1.090374

Total SCF energy

	Value	Units
Total Energy	-1772.18776709	Eh
Nuclear Repulsion	1709.41530965	Eh
Electronic Energy	-3481.60307673	Eh
One Electron Energy	-5838.51434618	Eh
Two Electron Energy	2356.91126945	Eh
Potential Energy	-3539.47543787	Eh
Kinetic Energy	1767.28767079	Eh
Virial Ratio	2.00277266
Dispersion correction	-0.017435961	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.31661	-18.96768	0.34893
y	8.69250	-8.35524	0.33726
z	-6.29538	5.50534	-0.79004
μ [Debye]			2.35671

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.18776709	Eh
Final Single Point Energy	-1772.20520305
Nuclear Repulsion	1709.41530965	Eh
Dispersion correction	-0.017435961	Eh

Report data

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