TEMEPHOS_2

Title:	TEMEPHOS_2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285530
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C16H21O6P2S3
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

48
TEMEPHOS_2
S	-0.063849	3.808373	0.322534
S	5.556359	-0.355942	1.763503
S	-3.149774	-1.936848	-0.693910
P	4.896302	-1.068363	-0.018972
P	-4.753023	-1.175598	0.015848
O	4.292817	-0.012446	-0.969706
O	-4.868726	0.416683	-0.108068
O	3.777177	-2.092907	0.269998
O	6.104634	-1.674738	-0.758734
O	-6.114960	-1.637444	-0.619375
O	-5.027483	-1.376644	1.553705
C	1.168039	2.605298	-0.054644
C	-1.551343	2.858207	0.215463
C	3.219756	0.865495	-0.629786
C	-3.774182	1.243568	0.019521
C	2.492345	3.050040	-0.064242
C	-2.192058	2.703831	-1.009281
C	0.896962	1.270336	-0.344920
C	-2.062832	2.239210	1.350378
C	3.527334	2.181649	-0.353472
C	-3.305276	1.889204	-1.111158
C	1.927401	0.391781	-0.639488
C	-3.182143	1.430658	1.257283
C	3.916861	-3.278755	1.096066
C	6.086677	-2.065578	-2.162920
C	-6.297944	-1.731721	-2.034805
C	-5.010697	-2.682294	2.139506
H	2.713792	4.087736	0.151000
H	-1.801788	3.203500	-1.886200
H	-0.119628	0.902253	-0.352110
H	-1.573191	2.380416	2.304932
H	4.552519	2.526164	-0.375985
H	-3.801975	1.732365	-2.058656
H	1.714515	-0.640820	-0.880109
H	-3.588172	0.931229	2.126360
H	3.053909	-3.894954	0.869458
H	3.909930	-2.989659	2.144101
H	4.836755	-3.802209	0.844027
H	5.283599	-2.778981	-2.334146
H	5.957025	-1.179416	-2.777829
H	7.050850	-2.526063	-2.345359
H	-6.304945	-0.735204	-2.476198
H	-5.505563	-2.333488	-2.478803
H	-7.262020	-2.207270	-2.187731
H	-5.849300	-3.269198	1.766357
H	-4.070771	-3.185196	1.912227
H	-5.110375	-2.538404	3.211217
H	6.660067	0.176287	1.216499

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
S1	C13	1.768309
S1	C12	1.762725
S2	P4	2.029886
S2	H48	1.341884
S3	P5	1.911456
P4	O8	1.544550
P4	O6	1.543713
P4	O9	1.541105
P5	O7	1.601281
P5	O11	1.575040
P5	O10	1.572159
O6	C14	1.427510
O7	C15	1.377695
O8	C24	1.451942
O9	C25	1.457675
O10	C26	1.430319
O11	C27	1.431142
C12	C16	1.397023
C12	C18	1.392791
C13	C17	1.390808
C13	C19	1.390255
C14	C20	1.379571
C14	C22	1.376474
C15	C23	1.384763
C15	C21	1.383891
C16	C20	1.381651
C16	H28	1.082673
C17	C21	1.383203
C17	H29	1.082112
C18	C22	1.385797
C18	H30	1.081199
C19	C23	1.383936
C19	H31	1.082063
C20	H32	1.081759
C21	H33	1.081231
C22	H34	1.081427
C23	H35	1.081473
C24	H38	1.087995
C24	H37	1.087199
C24	H36	1.084315
C25	H39	1.087748
C25	H40	1.086373
C25	H41	1.083956
C26	H42	1.089919
C26	H43	1.089553
C26	H44	1.085806
C27	H46	1.089967
C27	H45	1.089473
C27	H47	1.085912

Total SCF energy

	Value	Units
Total Energy	-2951.06282048	Eh
Nuclear Repulsion	3372.82846340	Eh
Electronic Energy	-6323.89128388	Eh
One Electron Energy	-10750.46623770	Eh
Two Electron Energy	4426.57495381	Eh
Potential Energy	-5894.26360111	Eh
Kinetic Energy	2943.20078063	Eh
Virial Ratio	2.00267126
Dispersion correction	-0.024496679	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.43110	6.14765	6.57876
y	-13.91153	11.38451	-2.52703
z	-3.53971	3.52959	-0.01012
μ [Debye]			17.91309

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2951.06282048	Eh
Final Single Point Energy	-2951.08727481
Nuclear Repulsion	3372.8284634	Eh
Zero point vibrational energy	0.36283603	Eh
Dispersion correction	-0.024496679	Eh


Total enthalpy	-2950.69242655	Eh
Final Gibbs free energy	-2950.78489114	Eh

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