Fosthiazate_CONF45_gas

Title:	Fosthiazate_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383335
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_CONF45_gas
S	1.653668	0.273347	0.589070
S	-3.367966	0.301420	0.375387
P	0.577905	-0.694691	-0.893046
O	0.615581	-2.225314	-0.495231
O	0.967359	-0.377407	-2.278375
O	-1.330454	-0.997261	1.450374
N	-1.053534	-0.205841	-0.686083
C	-1.847786	0.304995	-1.795542
C	1.608876	1.975048	-0.136135
C	-2.943392	1.153877	-1.167831
C	1.352190	2.967570	0.992006
C	-1.740818	-0.420445	0.483302
C	2.894099	2.237972	-0.897684
C	-0.021467	2.838306	1.631395
C	1.141132	-2.833837	0.692681
C	0.414851	-4.137087	0.914146
H	-2.280685	-0.522632	-2.362763
H	-1.226154	0.886403	-2.472207
H	0.766133	2.015049	-0.830731
H	-2.594338	2.162016	-0.943120
H	-3.816865	1.221351	-1.812495
H	2.135390	2.873068	1.749852
H	1.466636	3.970194	0.568186
H	2.873307	3.239663	-1.332634
H	3.018475	1.519623	-1.705557
H	3.762870	2.173891	-0.242198
H	-0.167186	3.599062	2.397811
H	-0.814131	2.966131	0.891106
H	-0.160529	1.864107	2.099025
H	2.211412	-2.995858	0.549163
H	1.003525	-2.178122	1.553456
H	0.523866	-4.806145	0.060955
H	0.827162	-4.638441	1.790049
H	-0.645291	-3.962783	1.092461

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	2.071480
S1	C9	1.850328
S2	C12	1.783352
S2	C10	1.813413
P3	O5	1.473594
P3	O4	1.581924
P3	N7	1.715634
O4	C15	1.434447
O6	C12	1.198476
N7	C8	1.456945
N7	C12	1.373272
C8	H18	1.087353
C8	C10	1.521504
C8	H17	1.092752
C9	C11	1.524365
C9	H19	1.092831
C9	C13	1.516867
C10	H20	1.090265
C10	H21	1.087704
C11	H23	1.094521
C11	H22	1.093921
C11	C14	1.520678
C13	H26	1.090198
C13	H24	1.092245
C13	H25	1.088188
C14	H28	1.092100
C14	H29	1.089532
C14	H27	1.089668
C15	H31	1.090794
C15	H30	1.091947
C15	C16	1.508307
C16	H34	1.089073
C16	H32	1.089705
C16	H33	1.090212

Total SCF energy

	Value	Units
Total Energy	-1772.18681133	Eh
Nuclear Repulsion	1718.57836011	Eh
Electronic Energy	-3490.76517144	Eh
One Electron Energy	-5856.59360202	Eh
Two Electron Energy	2365.82843058	Eh
Potential Energy	-3539.45862226	Eh
Kinetic Energy	1767.27181093	Eh
Virial Ratio	2.00278112
Dispersion correction	-0.018190770	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.71211	-7.97966	-0.26756
y	9.63953	-8.76242	0.87710
z	2.73963	-2.78946	-0.04983
μ [Debye]			2.33428

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.18681133	Eh
Final Single Point Energy	-1772.2050021
Nuclear Repulsion	1718.57836011	Eh
Dispersion correction	-0.018190770	Eh

Report data

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