Terbufos_CONF377_gas

Title:	Terbufos_CONF377_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391694
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_CONF377_gas
S	2.012560	0.099256	1.347008
S	0.017701	-1.071580	-0.731955
S	-2.594650	0.425184	-2.001038
P	-1.646561	0.135803	-0.363950
O	-2.427448	-0.546279	0.856621
O	-1.102139	1.399173	0.446313
C	3.456983	-0.198892	0.235793
C	4.623699	0.455261	0.973572
C	3.726332	-1.684976	0.051308
C	3.251295	0.486181	-1.111622
C	0.810069	-1.164767	0.914885
C	-3.548110	-1.410632	0.637399
C	-0.319504	2.391987	-0.228231
C	-3.143139	-2.781823	0.146208
C	0.114727	3.418363	0.787586
H	4.434756	1.512269	1.168783
H	4.822755	-0.034425	1.926816
H	5.526544	0.391787	0.362656
H	2.952041	-2.174703	-0.540788
H	3.812553	-2.201916	1.007914
H	4.666884	-1.820702	-0.486902
H	4.137797	0.353526	-1.737370
H	2.397582	0.077593	-1.649612
H	3.088945	1.557039	-0.986419
H	1.252482	-2.158301	0.970265
H	0.042990	-1.121445	1.687787
H	-4.042363	-1.474017	1.606290
H	-4.239720	-0.939527	-0.064688
H	0.552146	1.919573	-0.688972
H	-0.920387	2.843680	-1.021449
H	-2.708694	-2.739888	-0.851799
H	-2.424368	-3.252251	0.816713
H	-4.025449	-3.420832	0.097579
H	-0.741096	3.898558	1.260682
H	0.733905	2.963115	1.558919
H	0.702395	4.192117	0.293214

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	1.797351
S1	C7	1.846632
S2	P4	2.088772
S2	C11	1.829922
S3	P4	1.913811
P4	O5	1.601504
P4	O6	1.596567
O5	C12	1.432148
O6	C13	1.432902
C7	C9	1.521522
C7	C8	1.527567
C7	C10	1.525503
C8	H16	1.091363
C8	H18	1.091960
C8	H17	1.089995
C9	H21	1.092122
C9	H19	1.090842
C9	H20	1.090759
C10	H23	1.088670
C10	H22	1.093181
C10	H24	1.090307
C11	H25	1.088993
C11	H26	1.089800
C12	C14	1.511765
C12	H27	1.089520
C12	H28	1.092333
C13	C15	1.507942
C13	H30	1.092832
C13	H29	1.093266
C14	H32	1.089730
C14	H31	1.089275
C14	H33	1.090490
C15	H36	1.090162
C15	H34	1.089422
C15	H35	1.088847

Total SCF energy

	Value	Units
Total Energy	-2042.18175633	Eh
Nuclear Repulsion	1723.75351936	Eh
Electronic Energy	-3765.93527569	Eh
One Electron Energy	-6242.17579600	Eh
Two Electron Energy	2476.24052031	Eh
Potential Energy	-4079.19453186	Eh
Kinetic Energy	2037.01277553	Eh
Virial Ratio	2.00253753
Dispersion correction	-0.018784056	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.06422	-19.13450	0.92972
y	-1.15232	0.64734	-0.50498
z	4.89885	-4.26582	0.63303
μ [Debye]			3.13385

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18175633	Eh
Final Single Point Energy	-2042.20054039
Nuclear Repulsion	1723.75351936	Eh
Dispersion correction	-0.018784056	Eh

Report data

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