Terbufos_CONF433_gas

Title:	Terbufos_CONF433_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391658
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_CONF433_gas
S	1.916650	0.188899	1.400891
S	0.287589	-1.316926	-0.788847
S	-2.436696	-0.111180	-2.208641
P	-1.521734	-0.318299	-0.538630
O	-2.247855	-1.154776	0.617799
O	-1.175933	1.019443	0.276196
C	3.507304	0.123286	0.469379
C	3.330653	0.651088	-0.950418
C	4.418385	1.060847	1.260160
C	4.095873	-1.280322	0.454252
C	1.001252	-1.271302	0.899295
C	-3.676923	-1.264187	0.681689
C	-0.542937	2.113317	-0.397654
C	-4.341281	0.020744	1.121223
C	-0.350806	3.232577	0.594230
H	4.293567	0.658786	-1.467818
H	2.643014	0.039158	-1.531990
H	2.946969	1.671537	-0.944274
H	4.599051	0.689677	2.268965
H	3.992966	2.062854	1.338815
H	5.381125	1.152876	0.753366
H	4.171569	-1.697007	1.459158
H	3.514786	-1.966122	-0.163731
H	5.101071	-1.249933	0.028267
H	1.622195	-2.163416	0.968844
H	0.202739	-1.392845	1.629876
H	-4.059746	-1.584153	-0.290073
H	-3.861086	-2.064556	1.397514
H	0.421264	1.785597	-0.795667
H	-1.166347	2.428087	-1.238505
H	-3.933181	0.379223	2.065417
H	-4.227434	0.804014	0.372316
H	-5.409186	-0.152762	1.257765
H	-1.302853	3.572489	1.000882
H	0.290097	2.918660	1.416801
H	0.123210	4.079604	0.097730

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	1.844505
S1	C11	1.794920
S2	P4	2.081709
S2	C11	1.833363
S3	P4	1.915461
P4	O5	1.601335
P4	O6	1.604080
O5	C12	1.434673
O6	C13	1.432242
C7	C10	1.522090
C7	C8	1.524993
C7	C9	1.527882
C8	H16	1.093145
C8	H18	1.090214
C8	H17	1.088821
C9	H21	1.091869
C9	H19	1.089998
C9	H20	1.091415
C10	H24	1.092158
C10	H23	1.090819
C10	H22	1.090501
C11	H25	1.089162
C11	H26	1.089103
C12	C14	1.511823
C12	H28	1.089455
C12	H27	1.092361
C13	H30	1.093046
C13	C15	1.507810
C13	H29	1.093388
C14	H32	1.089649
C14	H31	1.089291
C14	H33	1.090490
C15	H35	1.089001
C15	H34	1.089633
C15	H36	1.090256

Total SCF energy

	Value	Units
Total Energy	-2042.18141049	Eh
Nuclear Repulsion	1719.00913526	Eh
Electronic Energy	-3761.19054575	Eh
One Electron Energy	-6232.78616524	Eh
Two Electron Energy	2471.59561949	Eh
Potential Energy	-4079.18605001	Eh
Kinetic Energy	2037.00463952	Eh
Virial Ratio	2.00254136
Dispersion correction	-0.018496659	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.00462	-15.23512	0.76950
y	9.74063	-9.62226	0.11837
z	9.19462	-8.27218	0.92244
μ [Debye]			3.06815

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18141049	Eh
Final Single Point Energy	-2042.19990715
Nuclear Repulsion	1719.00913526	Eh
Dispersion correction	-0.018496659	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License