Fosthiazate_CONF447_gas

Title:	Fosthiazate_CONF447_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383336
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_CONF447_gas
S	1.405800	0.334953	0.901030
S	-3.605678	-0.158479	0.874191
P	0.334816	-0.525208	-0.660514
O	0.459112	-2.090037	-0.399493
O	0.689571	-0.000265	-1.994717
O	-1.304819	-1.097668	1.794945
N	-1.328309	-0.324274	-0.363893
C	-2.152534	0.485490	-1.249163
C	2.148888	1.797554	0.057222
C	-3.591885	0.121322	-0.917178
C	1.107793	2.895996	-0.132007
C	-1.882146	-0.619270	0.864513
C	3.324356	2.222300	0.926513
C	1.655758	4.133715	-0.831587
C	1.734562	-2.743191	-0.392437
C	1.499000	-4.233341	-0.421360
H	-1.917431	0.271618	-2.289006
H	-1.977708	1.550099	-1.069651
H	2.511244	1.462155	-0.915278
H	-4.276557	0.926027	-1.176299
H	-3.904705	-0.787128	-1.431456
H	0.284322	2.497919	-0.727886
H	0.688853	3.165677	0.841244
H	3.854323	3.054675	0.463723
H	4.038689	1.410415	1.055477
H	2.995207	2.545862	1.915180
H	0.854859	4.846218	-1.028111
H	2.404600	4.651425	-0.232485
H	2.110013	3.879289	-1.790385
H	2.320627	-2.428658	-1.260196
H	2.283117	-2.452068	0.506038
H	2.456376	-4.753976	-0.403783
H	0.922361	-4.557781	0.443779
H	0.968621	-4.533971	-1.323900

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	1.844829
S1	P3	2.079736
S2	C12	1.784092
S2	C10	1.813141
P3	O5	1.476995
P3	O4	1.591311
P3	N7	1.701277
O4	C15	1.432980
O6	C12	1.194937
N7	C12	1.379398
N7	C8	1.455599
C8	H18	1.093701
C8	H17	1.087331
C8	C10	1.521369
C9	C11	1.525209
C9	C13	1.522433
C9	H19	1.090665
C10	H20	1.087874
C10	H21	1.089780
C11	C14	1.523688
C11	H22	1.091623
C11	H23	1.093369
C13	H24	1.089903
C13	H26	1.091098
C13	H25	1.089064
C14	H29	1.091043
C14	H28	1.089822
C14	H27	1.089826
C15	H31	1.092210
C15	H30	1.093348
C15	C16	1.508931
C16	H34	1.089155
C16	H32	1.089926
C16	H33	1.089146

Total SCF energy

	Value	Units
Total Energy	-1772.18864016	Eh
Nuclear Repulsion	1677.39865356	Eh
Electronic Energy	-3449.58729371	Eh
One Electron Energy	-5774.45083599	Eh
Two Electron Energy	2324.86354228	Eh
Potential Energy	-3539.46743669	Eh
Kinetic Energy	1767.27879653	Eh
Virial Ratio	2.00277819
Dispersion correction	-0.015684354	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.37932	-16.22984	0.14948
y	10.86816	-10.35712	0.51104
z	-6.70358	5.90019	-0.80340
μ [Debye]			2.44984

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.18864016	Eh
Final Single Point Energy	-1772.20432451
Nuclear Repulsion	1677.39865356	Eh
Dispersion correction	-0.015684354	Eh

Report data

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