Terbufos_CONF105_gas

Title:	Terbufos_CONF105_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391880
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_CONF105_gas
S	2.886242	0.205797	0.764000
S	-0.100898	0.390076	1.076343
S	-1.093724	-0.437044	-2.077905
P	-1.566598	0.408218	-0.419128
O	-2.796999	-0.231206	0.388442
O	-2.009234	1.929251	-0.622801
C	3.078288	-1.384287	-0.148093
C	4.324165	-2.003845	0.481615
C	1.875862	-2.296887	0.052013
C	3.315168	-1.121840	-1.629877
C	1.370056	0.901563	0.104637
C	-3.170678	-1.609533	0.263827
C	-2.043152	2.936628	0.391985
C	-2.264807	-2.530899	1.048428
C	-3.127489	2.729849	1.425991
H	4.178667	-2.208061	1.542809
H	4.551067	-2.949787	-0.013461
H	5.196228	-1.356946	0.374704
H	1.660830	-2.449708	1.109243
H	2.081781	-3.270811	-0.399518
H	0.978713	-1.903345	-0.426696
H	2.444508	-0.675285	-2.111770
H	4.169977	-0.464741	-1.786873
H	3.510923	-2.064456	-2.146579
H	1.463716	1.984890	0.153772
H	1.220096	0.620009	-0.938648
H	-4.192026	-1.655795	0.640101
H	-3.185266	-1.888089	-0.791751
H	-1.065482	3.003520	0.876464
H	-2.207394	3.865317	-0.153294
H	-1.255383	-2.547722	0.639492
H	-2.206463	-2.239195	2.096456
H	-2.658196	-3.546831	1.002952
H	-3.180144	3.611942	2.064974
H	-4.102061	2.593192	0.959571
H	-2.927254	1.871451	2.064744

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	1.843139
S1	C11	1.793786
S2	C11	1.835630
S2	P4	2.094049
S3	P4	1.920838
P4	O6	1.597170
P4	O5	1.604655
O5	C12	1.433510
O6	C13	1.430297
C7	C10	1.523376
C7	C9	1.522731
C7	C8	1.527283
C8	H16	1.090416
C8	H17	1.091509
C8	H18	1.091056
C9	H19	1.089646
C9	H21	1.090373
C9	H20	1.093074
C10	H23	1.089553
C10	H22	1.090725
C10	H24	1.092623
C11	H25	1.088478
C11	H26	1.090965
C12	H28	1.091811
C12	C14	1.511660
C12	H27	1.089437
C13	H30	1.089389
C13	H29	1.093176
C13	C15	1.512519
C14	H31	1.089242
C14	H32	1.089430
C14	H33	1.090386
C15	H35	1.089042
C15	H36	1.088553
C15	H34	1.090486

Total SCF energy

	Value	Units
Total Energy	-2042.17895584	Eh
Nuclear Repulsion	1718.06287090	Eh
Electronic Energy	-3760.24182674	Eh
One Electron Energy	-6230.82113675	Eh
Two Electron Energy	2470.57931002	Eh
Potential Energy	-4079.17820375	Eh
Kinetic Energy	2036.99924791	Eh
Virial Ratio	2.00254281
Dispersion correction	-0.018814439	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.19264	-7.47297	-0.28033
y	-10.02803	9.98230	-0.04573
z	4.55738	-3.85763	0.69975
μ [Debye]			1.91956

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17895584	Eh
Final Single Point Energy	-2042.19777027
Nuclear Repulsion	1718.0628709	Eh
Dispersion correction	-0.018814439	Eh

Report data

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