Fosthiazate_CONF299_gas

Title:	Fosthiazate_CONF299_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383359
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_CONF299_gas
S	1.416008	0.394572	0.886807
S	-3.569155	-0.154802	0.791774
P	0.393104	-0.482606	-0.696150
O	0.537757	-2.048888	-0.435841
O	0.760847	0.024673	-2.034195
O	-1.267897	-1.059922	1.748947
N	-1.268388	-0.273786	-0.404306
C	-2.191923	0.111252	-1.460610
C	2.291516	1.784500	0.041445
C	-3.376732	0.761776	-0.760591
C	1.534365	3.095549	0.210352
C	-1.836966	-0.583227	0.812404
C	3.689239	1.855244	0.638590
C	0.148594	3.119312	-0.413331
C	1.820366	-2.686155	-0.460496
C	1.625369	-4.153787	-0.168351
H	-2.513501	-0.769910	-2.021056
H	-1.710802	0.798749	-2.152391
H	2.355715	1.527188	-1.016244
H	-3.186592	1.812848	-0.542577
H	-4.283282	0.685009	-1.356892
H	1.468347	3.340117	1.274294
H	2.147538	3.880056	-0.245232
H	4.250639	2.664190	0.167985
H	4.238852	0.928447	0.482697
H	3.659876	2.054848	1.710678
H	-0.526393	2.433956	0.100615
H	-0.285673	4.116619	-0.345635
H	0.182409	2.837474	-1.466187
H	2.282420	-2.542700	-1.440746
H	2.470167	-2.225330	0.288258
H	2.592312	-4.656809	-0.170011
H	1.168014	-4.303186	0.808711
H	0.997863	-4.629867	-0.920833

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	1.847444
S1	P3	2.078828
S2	C12	1.784503
S2	C10	1.813003
P3	N7	1.699804
P3	O4	1.594341
P3	O5	1.477475
O4	C15	1.432412
O6	C12	1.195069
N7	C8	1.454974
N7	C12	1.378194
C8	H18	1.087516
C8	C10	1.522163
C8	H17	1.092684
C9	H19	1.090430
C9	C11	1.523370
C9	C13	1.521584
C10	H20	1.090154
C10	H21	1.087796
C11	H22	1.093684
C11	H23	1.094984
C11	C14	1.519838
C13	H26	1.090906
C13	H24	1.091344
C13	H25	1.088729
C14	H28	1.089859
C14	H27	1.090624
C14	H29	1.090450
C15	H31	1.093267
C15	H30	1.093144
C15	C16	1.509078
C16	H34	1.089332
C16	H32	1.089960
C16	H33	1.089102

Total SCF energy

	Value	Units
Total Energy	-1772.18914645	Eh
Nuclear Repulsion	1698.95142977	Eh
Electronic Energy	-3471.14057622	Eh
One Electron Energy	-5817.55273655	Eh
Two Electron Energy	2346.41216033	Eh
Potential Energy	-3539.47127197	Eh
Kinetic Energy	1767.28212552	Eh
Virial Ratio	2.00277659
Dispersion correction	-0.016887760	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.86790	-14.64528	0.22262
y	8.55567	-7.99032	0.56535
z	-5.26338	4.48039	-0.78299
μ [Debye]			2.51915

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.18914645	Eh
Final Single Point Energy	-1772.20603421
Nuclear Repulsion	1698.95142977	Eh
Dispersion correction	-0.016887760	Eh

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