Terbufos_CONF477_gas

Title:	Terbufos_CONF477_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391636
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_CONF477_gas
S	2.655430	-1.358798	0.516154
S	-0.052008	-0.329726	1.334975
S	-1.171926	0.614603	-1.755409
P	-1.579777	0.377942	0.116735
O	-2.806229	-0.585883	0.450459
O	-2.010112	1.704344	0.911681
C	3.280925	0.000376	-0.561295
C	2.579565	1.321428	-0.274588
C	4.758416	0.095908	-0.186111
C	3.134899	-0.377355	-2.030185
C	0.893198	-1.401425	0.184952
C	-3.995499	-0.583783	-0.356690
C	-1.238042	2.904169	0.805028
C	-4.038009	-1.813697	-1.231871
C	-1.975636	4.005909	1.525860
H	3.069863	2.120725	-0.836300
H	1.534779	1.304658	-0.584602
H	2.619465	1.574764	0.784432
H	5.281345	-0.846798	-0.354852
H	4.888867	0.375301	0.859937
H	5.243052	0.857843	-0.799518
H	3.633712	-1.320680	-2.250742
H	2.089217	-0.463317	-2.328511
H	3.579617	0.397979	-2.658955
H	0.666523	-1.108609	-0.841104
H	0.561803	-2.427966	0.327098
H	-4.831356	-0.564113	0.342603
H	-4.050414	0.320774	-0.966603
H	-0.251050	2.740939	1.248171
H	-1.092244	3.153109	-0.249285
H	-4.980070	-1.843050	-1.780348
H	-3.224350	-1.802739	-1.956382
H	-3.966663	-2.724236	-0.637884
H	-1.401834	4.930358	1.463207
H	-2.952384	4.186205	1.078565
H	-2.117033	3.767938	2.579622

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	1.843772
S1	C11	1.793592
S2	C11	1.834259
S2	P4	2.078216
S3	P4	1.930615
P4	O5	1.595154
P4	O6	1.605139
O5	C12	1.437309
O6	C13	1.430750
C7	C8	1.522920
C7	C9	1.527373
C7	C10	1.523694
C8	H18	1.089630
C8	H16	1.093064
C8	H17	1.089939
C9	H20	1.090548
C9	H21	1.091643
C9	H19	1.091157
C10	H22	1.089643
C10	H23	1.090797
C10	H24	1.092826
C11	H26	1.088032
C11	H25	1.090832
C12	H27	1.089979
C12	C14	1.510112
C12	H28	1.092352
C13	H29	1.094154
C13	H30	1.093071
C13	C15	1.509130
C14	H33	1.089492
C14	H32	1.089531
C14	H31	1.090490
C15	H34	1.089853
C15	H36	1.089513
C15	H35	1.089319

Total SCF energy

	Value	Units
Total Energy	-2042.18274435	Eh
Nuclear Repulsion	1694.86425912	Eh
Electronic Energy	-3737.04700347	Eh
One Electron Energy	-6184.47532160	Eh
Two Electron Energy	2447.42831813	Eh
Potential Energy	-4079.18754387	Eh
Kinetic Energy	2037.00479952	Eh
Virial Ratio	2.00254194
Dispersion correction	-0.017537293	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.60433	-7.89816	-0.29382
y	7.80279	-7.27396	0.52883
z	-6.87751	6.75896	-0.11855
μ [Debye]			1.56696

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18274435	Eh
Final Single Point Energy	-2042.20028164
Nuclear Repulsion	1694.86425912	Eh
Dispersion correction	-0.017537293	Eh

Report data

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