Fosthiazate_CONF495_gas

Title:	Fosthiazate_CONF495_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383331
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_CONF495_gas
S	0.899085	1.153847	0.968640
S	-3.730445	-0.593163	0.483555
P	0.433190	-0.357928	-0.363206
O	0.929300	-1.660675	0.408553
O	0.893701	-0.168973	-1.756351
O	-1.500994	-0.652003	1.915155
N	-1.274552	-0.502938	-0.360762
C	-2.062814	-0.122903	-1.524134
C	2.216230	2.028692	0.010155
C	-3.439607	-0.732161	-1.301537
C	2.332162	3.409878	0.654314
C	-1.979866	-0.592980	0.820968
C	3.512482	1.239569	0.027199
C	3.330403	4.314556	-0.056920
C	0.771215	-2.959973	-0.175639
C	1.974623	-3.339297	-1.008566
H	-1.602155	-0.498542	-2.434118
H	-2.133630	0.965073	-1.600687
H	1.856658	2.134526	-1.014301
H	-4.208293	-0.191404	-1.849278
H	-3.469347	-1.780831	-1.597526
H	1.349189	3.885925	0.649562
H	2.618515	3.301836	1.704505
H	4.283949	1.756011	-0.546029
H	3.384965	0.257272	-0.423609
H	3.875209	1.104150	1.046575
H	3.102599	4.400761	-1.120442
H	3.302853	5.318054	0.367390
H	4.353693	3.952836	0.036348
H	0.643508	-3.641601	0.664919
H	-0.145548	-3.006714	-0.771623
H	2.093688	-2.670322	-1.859029
H	2.886444	-3.310209	-0.413184
H	1.854739	-4.354554	-1.387514

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	2.067930
S1	C9	1.849032
S2	C12	1.782800
S2	C10	1.813963
P3	N7	1.713889
P3	O5	1.479401
P3	O4	1.593388
O4	C15	1.433334
O6	C12	1.195846
N7	C12	1.379152
N7	C8	1.455753
C8	H17	1.086914
C8	H18	1.092963
C8	C10	1.521941
C9	H19	1.090873
C9	C11	1.528416
C9	C13	1.517654
C10	H21	1.090047
C10	H20	1.087804
C11	H22	1.092190
C11	H23	1.093879
C11	C14	1.523411
C13	H25	1.088300
C13	H26	1.090430
C13	H24	1.091084
C14	H29	1.089340
C14	H27	1.091057
C14	H28	1.089865
C15	H31	1.094457
C15	H30	1.089708
C15	C16	1.511901
C16	H32	1.088573
C16	H34	1.090285
C16	H33	1.089378

Total SCF energy

	Value	Units
Total Energy	-1772.18693245	Eh
Nuclear Repulsion	1670.26635844	Eh
Electronic Energy	-3442.45329089	Eh
One Electron Energy	-5760.18120803	Eh
Two Electron Energy	2317.72791714	Eh
Potential Energy	-3539.45933710	Eh
Kinetic Energy	1767.27240465	Eh
Virial Ratio	2.00278085
Dispersion correction	-0.015831783	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.45674	-21.54120	-0.08447
y	7.03126	-7.14442	-0.11316
z	-9.49538	8.24928	-1.24610
μ [Debye]			3.18761

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.18693245	Eh
Final Single Point Energy	-1772.20276423
Nuclear Repulsion	1670.26635844	Eh
Dispersion correction	-0.015831783	Eh

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