Terbufos_CONF152_gas

Title:	Terbufos_CONF152_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391847
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H21O2PS3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Terbufos_CONF152_gas
S	2.106090	0.503833	-0.963606
S	0.244962	-1.829149	-0.069019
S	-1.590550	0.479257	-1.776139
P	-1.297520	-0.414007	-0.095598
O	-2.441208	-1.389737	0.448683
O	-1.080066	0.539481	1.174607
C	3.457621	0.196789	0.245497
C	2.924587	-0.310510	1.579670
C	4.492186	-0.763588	-0.326793
C	4.078482	1.581453	0.428559
C	1.375508	-1.101973	-1.301656
C	-3.822726	-1.186118	0.127707
C	-0.609882	1.890143	1.080358
C	-4.421120	0.021341	0.813888
C	-1.759020	2.870494	1.086301
H	2.500360	-1.309924	1.502596
H	3.737842	-0.349808	2.308684
H	2.146905	0.343528	1.973614
H	4.085882	-1.764621	-0.476832
H	5.329798	-0.865121	0.366606
H	4.882645	-0.408373	-1.280011
H	3.355734	2.293971	0.828283
H	4.908672	1.520408	1.134413
H	4.465514	1.979747	-0.509778
H	0.824665	-0.978845	-2.233957
H	2.137964	-1.863622	-1.466267
H	-3.934873	-1.106786	-0.956284
H	-4.317902	-2.100470	0.451919
H	0.032189	2.036314	1.950034
H	0.005970	2.021417	0.190026
H	-5.497238	0.038755	0.637807
H	-4.254441	-0.006543	1.889939
H	-4.010879	0.951044	0.421977
H	-2.361726	2.770031	0.184527
H	-2.399268	2.734634	1.957529
H	-1.367575	3.888254	1.112090

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	C7	1.839250
S1	C11	1.796285
S2	C11	1.823818
S2	P4	2.093462
S3	P4	1.925618
P4	O6	1.603074
P4	O5	1.598847
O5	C12	1.432857
O6	C13	1.433263
C7	C10	1.528488
C7	C8	1.523645
C7	C9	1.523209
C8	H17	1.092881
C8	H18	1.089838
C8	H16	1.088456
C9	H19	1.090716
C9	H20	1.092110
C9	H21	1.089615
C10	H22	1.090791
C10	H24	1.090371
C10	H23	1.091408
C11	H26	1.090204
C11	H25	1.089850
C12	H27	1.092661
C12	H28	1.089198
C12	C14	1.512242
C13	C15	1.510510
C13	H30	1.090503
C13	H29	1.090852
C14	H31	1.090568
C14	H32	1.089241
C14	H33	1.089146
C15	H36	1.090747
C15	H35	1.089685
C15	H34	1.089286

Total SCF energy

	Value	Units
Total Energy	-2042.17788720	Eh
Nuclear Repulsion	1735.98488639	Eh
Electronic Energy	-3778.16277359	Eh
One Electron Energy	-6266.97896198	Eh
Two Electron Energy	2488.81618838	Eh
Potential Energy	-4079.19656511	Eh
Kinetic Energy	2037.01867791	Eh
Virial Ratio	2.00253273
Dispersion correction	-0.018866017	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.27465	-9.89222	0.38243
y	9.93895	-9.80403	0.13492
z	10.34875	-9.61098	0.73776
μ [Debye]			2.13987

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.1778872	Eh
Final Single Point Energy	-2042.19675322
Nuclear Repulsion	1735.98488639	Eh
Dispersion correction	-0.018866017	Eh

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