Fosthiazate_CONF318_gas

Title:	Fosthiazate_CONF318_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383355
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_CONF318_gas
S	1.300172	1.418390	-1.001760
S	-3.370405	-0.066127	0.949709
P	0.359975	-0.406218	-1.154849
O	1.126200	-1.319607	-0.108961
O	0.276858	-0.837123	-2.560131
O	-0.896557	-0.450122	1.753445
N	-1.240954	-0.279798	-0.526622
C	-2.281523	0.178092	-1.442604
C	1.446019	1.758665	0.812488
C	-3.606704	-0.250419	-0.835219
C	2.914119	2.004957	1.142794
C	-1.608293	-0.298767	0.800543
C	0.558198	2.941699	1.157867
C	3.799048	0.778453	0.993208
C	0.810202	-2.711172	0.057673
C	1.414079	-3.175715	1.359314
H	-2.133076	-0.263510	-2.424634
H	-2.237789	1.266303	-1.543216
H	1.104700	0.876142	1.351584
H	-4.424750	0.380254	-1.176426
H	-3.840702	-1.288660	-1.069945
H	3.297014	2.827447	0.531150
H	2.953091	2.357289	2.178457
H	0.627480	3.158895	2.225148
H	-0.486789	2.739369	0.927452
H	0.856194	3.838031	0.612408
H	4.823977	1.003630	1.287102
H	3.443818	-0.040426	1.619838
H	3.817437	0.421510	-0.035905
H	-0.272810	-2.859729	0.064169
H	1.217098	-3.263891	-0.791400
H	1.215127	-4.238638	1.496421
H	2.494613	-3.033869	1.366442
H	0.983898	-2.635833	2.200985

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	1.851636
S1	P3	2.058301
S2	C10	1.809908
S2	C12	1.783651
P3	O5	1.472211
P3	N7	1.724420
P3	O4	1.585958
O4	C15	1.436689
O6	C12	1.198957
N7	C12	1.377195
N7	C8	1.459956
C8	H17	1.086937
C8	H18	1.093727
C8	C10	1.519422
C9	C11	1.524821
C9	H19	1.089022
C9	C13	1.518908
C10	H20	1.087828
C10	H21	1.089860
C11	C14	1.519798
C11	H23	1.094648
C11	H22	1.094169
C13	H26	1.090751
C13	H25	1.089048
C13	H24	1.091358
C14	H27	1.089751
C14	H29	1.089413
C14	H28	1.090604
C15	H30	1.093173
C15	C16	1.508223
C15	H31	1.091782
C16	H33	1.089828
C16	H32	1.090039
C16	H34	1.088549

Total SCF energy

	Value	Units
Total Energy	-1772.18809020	Eh
Nuclear Repulsion	1711.35332483	Eh
Electronic Energy	-3483.54141503	Eh
One Electron Energy	-5842.06374498	Eh
Two Electron Energy	2358.52232996	Eh
Potential Energy	-3539.45767564	Eh
Kinetic Energy	1767.26958544	Eh
Virial Ratio	2.00278311
Dispersion correction	-0.018464115	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.88685	-13.50593	-0.61908
y	1.38777	-1.36694	0.02083
z	9.40285	-9.00482	0.39802
μ [Debye]			1.87149

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.1880902	Eh
Final Single Point Energy	-1772.20655431
Nuclear Repulsion	1711.35332483	Eh
Dispersion correction	-0.018464115	Eh

Report data

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