Terbufos_CONF290_gas

Title:	Terbufos_CONF290_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391751
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_CONF290_gas
S	2.643486	-1.547856	0.538230
S	-0.140558	-0.495969	0.934237
S	-0.735199	0.816341	-2.147458
P	-1.491401	0.283349	-0.468067
O	-2.687330	-0.757268	-0.634404
O	-2.173326	1.427829	0.430078
C	3.497490	-0.091831	-0.201993
C	2.770721	1.207761	0.117777
C	4.872041	-0.109317	0.463298
C	3.641155	-0.271332	-1.707948
C	0.985825	-1.461537	-0.142235
C	-3.342431	-1.424690	0.452862
C	-1.494895	2.661201	0.690573
C	-4.611668	-0.719234	0.873176
C	-2.424547	3.549301	1.480572
H	3.367849	2.052866	-0.234043
H	1.802219	1.268258	-0.378976
H	2.611978	1.324328	1.189364
H	5.405924	-1.040148	0.265963
H	4.796497	0.017566	1.543674
H	5.478584	0.709217	0.071386
H	4.146455	-1.204935	-1.952979
H	2.675898	-0.261015	-2.215689
H	4.225561	0.551569	-2.126307
H	0.980098	-1.023103	-1.140974
H	0.610398	-2.480176	-0.215146
H	-3.566440	-2.425162	0.082037
H	-2.657454	-1.538305	1.297555
H	-0.576265	2.463686	1.250736
H	-1.212950	3.126454	-0.256759
H	-5.119874	-1.318326	1.629371
H	-4.409402	0.260242	1.301054
H	-5.292551	-0.595581	0.032280
H	-3.332516	3.768986	0.920420
H	-2.705327	3.090469	2.427951
H	-1.927885	4.494088	1.700269

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	C11	1.793969
S1	C7	1.843166
S2	C11	1.832990
S2	P4	2.097277
S3	P4	1.917362
P4	O5	1.593988
P4	O6	1.606711
O5	C12	1.434140
O6	C13	1.431549
C7	C9	1.527190
C7	C8	1.522953
C7	C10	1.523404
C8	H18	1.089535
C8	H16	1.092951
C8	H17	1.090147
C9	H21	1.091553
C9	H20	1.090421
C9	H19	1.091063
C10	H22	1.089487
C10	H23	1.090701
C10	H24	1.092575
C11	H26	1.088066
C11	H25	1.090751
C12	H28	1.093439
C12	C14	1.511719
C12	H27	1.090246
C13	H29	1.093927
C13	H30	1.092424
C13	C15	1.508997
C14	H32	1.087826
C14	H31	1.090420
C14	H33	1.089035
C15	H36	1.089753
C15	H35	1.089445
C15	H34	1.089238

Total SCF energy

	Value	Units
Total Energy	-2042.18156096	Eh
Nuclear Repulsion	1693.40095131	Eh
Electronic Energy	-3735.58251226	Eh
One Electron Energy	-6181.45429790	Eh
Two Electron Energy	2445.87178563	Eh
Potential Energy	-4079.18199381	Eh
Kinetic Energy	2037.00043285	Eh
Virial Ratio	2.00254351
Dispersion correction	-0.017638067	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.16925	-7.38927	-0.22002
y	8.28369	-7.99651	0.28718
z	5.94465	-5.06156	0.88309
μ [Debye]			2.42569

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18156096	Eh
Final Single Point Energy	-2042.19919903
Nuclear Repulsion	1693.40095131	Eh
Dispersion correction	-0.017638067	Eh

Report data

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