Terbufos_CONF284_octanol

Title:	Terbufos_CONF284_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391419
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_CONF284_octanol
S	2.146551	0.288551	-0.721381
S	-0.195386	-1.679141	-0.240212
S	-1.446657	0.701456	-2.298304
P	-1.404127	0.002201	-0.503710
O	-2.816361	-0.563690	-0.014305
O	-0.933031	1.014926	0.642035
C	3.367884	-0.317174	0.519520
C	4.437049	-1.152921	-0.171335
C	3.981370	0.961220	1.083777
C	2.697927	-1.107558	1.633829
C	1.259896	-1.186578	-1.232787
C	-3.320393	-0.541943	1.336638
C	-0.725506	2.423200	0.440407
C	-2.574550	-1.457315	2.276142
C	-2.014402	3.198949	0.540253
H	4.952288	-0.582452	-0.944662
H	5.182909	-1.484063	0.555303
H	4.022220	-2.049368	-0.635093
H	4.438781	1.575559	0.305570
H	4.763999	0.704468	1.800811
H	3.240098	1.569825	1.604462
H	3.439095	-1.349649	2.400025
H	1.895247	-0.541597	2.107332
H	2.282729	-2.052051	1.281524
H	0.924658	-1.023110	-2.256890
H	1.910337	-2.062224	-1.244478
H	-3.331056	0.483502	1.708537
H	-4.355807	-0.864714	1.238101
H	-0.025998	2.719611	1.221336
H	-0.239215	2.589943	-0.521512
H	-2.536367	-2.478832	1.897144
H	-1.558677	-1.117060	2.475716
H	-3.103154	-1.480014	3.230325
H	-2.714589	2.919053	-0.247864
H	-2.498980	3.054799	1.506381
H	-1.802240	4.263637	0.431653

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	1.843473
S1	C11	1.795466
S2	P4	2.087438
S2	C11	1.829117
S3	P4	1.926482
P4	O5	1.598172
P4	O6	1.600086
O5	C12	1.442071
O6	C13	1.437691
C7	C9	1.526120
C7	C8	1.522783
C7	C10	1.521589
C8	H17	1.092687
C8	H18	1.091225
C8	H16	1.090386
C9	H21	1.091328
C9	H20	1.092047
C9	H19	1.091899
C10	H22	1.093158
C10	H24	1.090218
C10	H23	1.090327
C11	H25	1.089905
C11	H26	1.090856
C12	H27	1.090853
C12	C14	1.508925
C12	H28	1.089024
C13	H29	1.089505
C13	C15	1.507650
C13	H30	1.090674
C14	H31	1.090227
C14	H33	1.091056
C14	H32	1.089771
C15	H35	1.090412
C15	H36	1.091040
C15	H34	1.090748

Solvation input


CPCM Dielectric	-0.01907883Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2042.19577742	Eh
Nuclear Repulsion	1737.17604110	Eh
Electronic Energy	-3779.37181852	Eh
One Electron Energy	-6269.85194833	Eh
Two Electron Energy	2490.48012981	Eh
Potential Energy	-4079.15629002	Eh
Kinetic Energy	2036.96051260	Eh
Virial Ratio	2.00257014
Dispersion correction	-0.018478623	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.29936	-13.43875	0.86061
y	2.78629	-2.87740	-0.09110
z	18.32384	-15.98120	2.34264
μ [Debye]			6.34784

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19577742	Eh
Final Single Point Energy	-2042.21425604
CPCM Dielectric	-0.01907883	Eh
Nuclear Repulsion	1737.1760411	Eh
Dispersion correction	-0.018478623	Eh

Report data

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