Sulfotep_CONF3_gas

Title:	Sulfotep_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393237
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H20O5P2S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
Sulfotep_CONF3_gas
S	-3.387682	0.536036	0.349076
S	1.898431	-0.210465	-1.155113
P	-1.677788	-0.117107	-0.177297
P	1.147219	0.481862	0.464073
O	-0.461592	0.719200	0.504178
O	-1.276423	-0.001740	-1.706601
O	-1.340523	-1.638157	0.189292
O	1.648090	1.918892	0.927946
O	1.350358	-0.372945	1.788934
C	-1.467828	-1.027936	-2.683912
C	-2.099798	-2.389730	1.146952
C	1.698006	3.007027	-0.009216
C	2.469560	-1.258143	1.949668
C	-2.927134	-1.310888	-2.965572
C	-1.853675	-1.953229	2.572888
C	3.125600	3.298958	-0.404372
C	2.074388	-2.684272	1.650141
H	-0.970450	-0.650996	-3.576122
H	-0.939736	-1.931058	-2.373609
H	-3.162194	-2.314628	0.904197
H	-1.788063	-3.422564	0.994553
H	1.096042	2.787535	-0.894980
H	1.240855	3.858616	0.494531
H	3.297361	-0.950368	1.307440
H	2.788817	-1.142607	2.985276
H	-3.003228	-2.020917	-3.789757
H	-3.436986	-1.745317	-2.105762
H	-3.460626	-0.404374	-3.247687
H	-0.795791	-1.980898	2.826922
H	-2.225542	-0.944841	2.749895
H	-2.383921	-2.624867	3.248841
H	3.562085	2.453131	-0.933871
H	3.153275	4.164471	-1.066898
H	3.740284	3.522869	0.466903
H	1.261463	-3.016729	2.295494
H	1.763188	-2.792038	0.612034
H	2.926073	-3.343480	1.820267

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	1.904574
S2	P4	1.914523
P3	O5	1.625715
P3	O7	1.600540
P3	O6	1.585299
P4	O5	1.626718
P4	O8	1.590945
P4	O9	1.589722
O6	C10	1.429983
O7	C11	1.434738
O8	C12	1.436942
O9	C13	1.435975
C10	H18	1.088810
C10	C14	1.512934
C10	H19	1.091237
C11	H21	1.089564
C11	C15	1.511424
C11	H20	1.092362
C12	H23	1.089932
C12	C16	1.509767
C12	H22	1.093213
C13	H25	1.089843
C13	C17	1.509875
C13	H24	1.091988
C14	H28	1.089023
C14	H26	1.090510
C14	H27	1.089932
C15	H29	1.088309
C15	H31	1.090491
C15	H30	1.089249
C16	H33	1.090330
C16	H32	1.089179
C16	H34	1.089538
C17	H36	1.089094
C17	H35	1.089888
C17	H37	1.090351

Total SCF energy

	Value	Units
Total Energy	-2172.44828907	Eh
Nuclear Repulsion	2138.08235026	Eh
Electronic Energy	-4310.53063933	Eh
One Electron Energy	-7249.97741734	Eh
Two Electron Energy	2939.44677800	Eh
Potential Energy	-4338.95420837	Eh
Kinetic Energy	2166.50591929	Eh
Virial Ratio	2.00274284
Dispersion correction	-0.020336543	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.67856	-4.98413	0.69443
y	-10.32706	9.39783	-0.92923
z	0.85883	-0.80069	0.05814
μ [Debye]			2.95230

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2172.44828907	Eh
Final Single Point Energy	-2172.46862562
Nuclear Repulsion	2138.08235026	Eh
Dispersion correction	-0.020336543	Eh

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