TEMEPHOS_4

Title:	TEMEPHOS_4
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285528
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_4
S	-0.054191	3.645054	-0.176008
S	4.223306	-1.855181	-1.725670
S	-3.387455	-2.087054	-0.226679
P	5.066843	-1.060124	-0.060498
P	-4.983452	-1.096438	0.125726
O	4.076516	-0.464749	0.962882
O	-4.983760	0.415320	-0.404503
O	5.985644	0.098597	-0.509537
O	5.821654	-2.186447	0.672275
O	-6.322408	-1.641870	-0.491735
O	-5.383084	-0.883330	1.633927
C	1.116522	2.368424	0.149227
C	-1.573585	2.743626	-0.252389
C	3.079569	0.509750	0.656900
C	-3.857958	1.207718	-0.344336
C	0.791818	1.018879	0.268536
C	-2.015515	2.227833	-1.465870
C	2.447447	2.765281	0.297274
C	-2.311531	2.525933	0.905953
C	1.778215	0.081373	0.526806
C	-3.160921	1.453702	-1.514275
C	3.439534	1.837733	0.554743
C	-3.460693	1.755972	0.863825
C	7.095325	-0.028962	-1.437324
C	6.346647	-2.068279	2.026661
C	-6.403603	-2.103335	-1.842847
C	-5.478841	-1.991300	2.535098
H	-0.231780	0.686006	0.166254
H	-1.447904	2.415987	-2.367683
H	2.708595	3.812983	0.217743
H	-1.974981	2.947934	1.843788
H	1.526179	-0.965220	0.634967
H	-3.508216	1.020856	-2.442132
H	4.468094	2.145902	0.682848
H	-4.041068	1.562816	1.755572
H	7.669886	0.884563	-1.332574
H	6.709878	-0.118571	-2.450030
H	7.701967	-0.893362	-1.175482
H	7.018717	-1.214975	2.085500
H	5.518746	-1.959866	2.721677
H	6.885850	-2.991075	2.207408
H	-6.301108	-1.263621	-2.530101
H	-5.627700	-2.843385	-2.036084
H	-7.386652	-2.550754	-1.954550
H	-6.311828	-2.632937	2.249806
H	-4.549273	-2.560168	2.532817
H	-5.659325	-1.570095	3.519570
H	3.798990	-2.946861	-1.070558

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	1.768323
S1	C12	1.762422
S2	P4	2.028908
S2	H48	1.342006
S3	P5	1.911208
P4	O8	1.545466
P4	O6	1.543543
P4	O9	1.541201
P5	O7	1.602047
P5	O11	1.574735
P5	O10	1.572119
O6	C14	1.427297
O7	C15	1.378022
O8	C24	1.452051
O9	C25	1.457375
O10	C26	1.430051
O11	C27	1.431390
C12	C18	1.396701
C12	C16	1.393176
C13	C17	1.390640
C13	C19	1.390579
C14	C22	1.379692
C14	C20	1.376210
C15	C23	1.384939
C15	C21	1.383881
C16	C20	1.385135
C16	H28	1.081212
C17	C21	1.383321
C17	H29	1.082059
C18	C22	1.382343
C18	H30	1.082683
C19	C23	1.383903
C19	H31	1.082075
C20	H32	1.081932
C21	H33	1.081151
C22	H34	1.081349
C23	H35	1.081368
C24	H38	1.088009
C24	H37	1.087278
C24	H36	1.084260
C25	H39	1.087781
C25	H40	1.086380
C25	H41	1.083957
C26	H42	1.089928
C26	H43	1.089514
C26	H44	1.085839
C27	H46	1.089822
C27	H45	1.089476
C27	H47	1.085897

Total SCF energy

	Value	Units
Total Energy	-2951.06293286	Eh
Nuclear Repulsion	3360.86042873	Eh
Electronic Energy	-6311.92336159	Eh
One Electron Energy	-10726.66587910	Eh
Two Electron Energy	4414.74251751	Eh
Potential Energy	-5894.26385172	Eh
Kinetic Energy	2943.20091887	Eh
Virial Ratio	2.00267125
Dispersion correction	-0.024432772	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.59037	0.68900	7.27937
y	-7.06044	5.07361	-1.98683
z	3.46999	-3.46719	0.00280
μ [Debye]			19.17951

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2951.06293286	Eh
Final Single Point Energy	-2951.08733855
Nuclear Repulsion	3360.86042873	Eh
Zero point vibrational energy	0.36291284	Eh
Dispersion correction	-0.024432772	Eh


Total enthalpy	-2950.6924715	Eh
Final Gibbs free energy	-2950.78482487	Eh

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