TEMEPHOS_5

Title:	TEMEPHOS_5
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285527
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_5
S	0.032189	2.969821	0.055481
S	5.104292	-1.751606	-1.745749
S	-7.240233	-1.757369	-1.099740
P	5.798674	-0.897525	-0.041058
P	-5.924886	-0.865239	-0.069645
O	4.720693	-0.542926	1.006734
O	-4.594278	-0.565483	-0.915143
O	6.488990	0.429782	-0.426095
O	6.745471	-1.906693	0.636676
O	-6.322864	0.530978	0.568369
O	-5.319733	-1.603268	1.188709
C	1.373786	1.861863	0.319912
C	-1.344812	1.892384	-0.204113
C	3.589476	0.288148	0.747992
C	-3.542239	0.254630	-0.612480
C	1.260361	0.474116	0.315886
C	-1.678614	1.479920	-1.490824
C	2.622568	2.443177	0.553371
C	-2.126962	1.485465	0.870042
C	2.373991	-0.321072	0.533242
C	-2.772616	0.661658	-1.695477
C	3.739646	1.659673	0.771543
C	-3.223487	0.661831	0.676231
C	7.573706	0.564345	-1.382614
C	7.254881	-1.759831	1.994734
C	-7.082951	1.497014	-0.164256
C	-6.175849	-2.237200	2.145845
H	0.300558	0.005925	0.147411
H	-1.081791	1.807002	-2.332329
H	2.718885	3.521462	0.570012
H	-1.876004	1.815068	1.869960
H	2.288095	-1.399484	0.545022
H	-3.051669	0.333103	-2.687330
H	4.704158	2.109106	0.963942
H	-3.822246	0.344832	1.516466
H	8.004993	1.542107	-1.199044
H	7.170422	0.512675	-2.390868
H	8.314405	-0.215854	-1.220186
H	7.770921	-0.807088	2.090622
H	6.426998	-1.826331	2.695008
H	7.946384	-2.583018	2.132868
H	-6.492488	1.894736	-0.990385
H	-7.996673	1.045182	-0.547694
H	-7.319793	2.293838	0.534626
H	-6.762660	-1.489072	2.678531
H	-6.837101	-2.944447	1.646936
H	-5.523866	-2.759543	2.839825
H	4.920724	-2.940990	-1.151983

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	1.767595
S1	C12	1.759937
S2	P4	2.029185
S2	H48	1.341972
S3	P5	1.893972
P4	O8	1.544841
P4	O6	1.544555
P4	O9	1.540834
P5	O7	1.604755
P5	O10	1.585834
P5	O11	1.579352
O6	C14	1.427334
O7	C15	1.367836
O8	C24	1.452462
O9	C25	1.457871
O10	C26	1.430978
O11	C27	1.432101
C12	C18	1.397099
C12	C16	1.392380
C13	C17	1.391825
C13	C19	1.389658
C14	C22	1.379923
C14	C20	1.376470
C15	C21	1.389559
C15	C23	1.388593
C16	C20	1.385547
C16	H28	1.081114
C17	C21	1.381404
C17	H29	1.082271
C18	C22	1.381789
C18	H30	1.082706
C19	C23	1.385028
C19	H31	1.082337
C20	H32	1.081892
C21	H33	1.081476
C22	H34	1.081338
C23	H35	1.079350
C24	H38	1.087993
C24	H37	1.087145
C24	H36	1.084309
C25	H39	1.087755
C25	H40	1.086368
C25	H41	1.083925
C26	H42	1.090559
C26	H43	1.089066
C26	H44	1.086029
C27	H45	1.089861
C27	H46	1.089203
C27	H47	1.086063

Total SCF energy

	Value	Units
Total Energy	-2951.05832645	Eh
Nuclear Repulsion	3277.39149807	Eh
Electronic Energy	-6228.44982452	Eh
One Electron Energy	-10559.73444575	Eh
Two Electron Energy	4331.28462123	Eh
Potential Energy	-5894.25265844	Eh
Kinetic Energy	2943.19433198	Eh
Virial Ratio	2.00267192
Dispersion correction	-0.023844101	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	9.85039	-0.41312	9.43727
y	1.74708	-2.54788	-0.80079
z	7.88832	-7.12328	0.76504
μ [Debye]			24.15225

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2951.05832645	Eh
Final Single Point Energy	-2951.08222128
Nuclear Repulsion	3277.39149807	Eh
Zero point vibrational energy	0.36273285	Eh
Dispersion correction	-0.023844101	Eh


Total enthalpy	-2950.68747073	Eh
Final Gibbs free energy	-2950.78014665	Eh

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