TEMEPHOS_3

Title:	TEMEPHOS_3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285529
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_3
S	-0.054185	3.645025	-0.175999
S	4.223307	-1.855252	-1.725631
S	-3.387567	-2.087142	-0.226786
P	5.066868	-1.060131	-0.060503
P	-4.983496	-1.096451	0.125709
O	4.076556	-0.464744	0.962885
O	-4.983765	0.415306	-0.404517
O	5.985637	0.098596	-0.509596
O	5.821715	-2.186422	0.672284
O	-6.322511	-1.641817	-0.491683
O	-5.383035	-0.883332	1.633934
C	1.116539	2.368405	0.149234
C	-1.573574	2.743588	-0.252383
C	3.079601	0.509747	0.656901
C	-3.857955	1.207690	-0.344339
C	0.791846	1.018857	0.268540
C	-2.015513	2.227815	-1.465868
C	2.447460	2.765273	0.297282
C	-2.311513	2.525878	0.905960
C	1.778250	0.081359	0.526808
C	-3.160922	1.453689	-1.514278
C	3.439555	1.837733	0.554748
C	-3.460676	1.755920	0.863829
C	7.095307	-0.028970	-1.437395
C	6.346743	-2.068189	2.026652
C	-6.403794	-2.103270	-1.842795
C	-5.478777	-1.991301	2.535107
H	-0.231751	0.685979	0.166258
H	-1.447907	2.415981	-2.367683
H	2.708599	3.812979	0.217757
H	-1.974956	2.947864	1.843800
H	1.526223	-0.965236	0.634967
H	-3.508227	1.020861	-2.442141
H	4.468112	2.145910	0.682854
H	-4.041045	1.562752	1.755577
H	7.669804	0.884605	-1.332743
H	6.709847	-0.118704	-2.450085
H	7.702015	-0.893303	-1.175482
H	7.018739	-1.214824	2.085461
H	5.518853	-1.959840	2.721692
H	6.886033	-2.990935	2.207395
H	-6.301306	-1.263554	-2.530047
H	-5.627929	-2.843347	-2.036078
H	-7.386866	-2.550653	-1.954448
H	-6.311769	-2.632940	2.249833
H	-4.549210	-2.560170	2.532809
H	-5.659244	-1.570095	3.519582
H	3.798994	-2.946902	-1.070468

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	2.028907
S2	H48	1.342006
S3	P5	1.911207
P4	O8	1.545467
P4	O6	1.543543
P4	O9	1.541202
P5	O7	1.602045
P5	O11	1.574736
P5	O10	1.572119
O6	C14	1.427298
O7	C15	1.378021
O8	C24	1.452051
O9	C25	1.457376
O10	C26	1.430052
O11	C27	1.431389
C12	C18	1.396701
C12	C16	1.393176
C13	C17	1.390639
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	1.082060
C18	C22	1.382343
C18	H30	1.082684
C19	C23	1.383902
C19	H31	1.082075
C20	H32	1.081932
C21	H33	1.081152
C22	H34	1.081348
C23	H35	1.081368
C24	H38	1.088009
C24	H37	1.087278
C24	H36	1.084259
C25	H39	1.087782
C25	H40	1.086380
C25	H41	1.083957
C26	H42	1.089928
C26	H43	1.089513
C26	H44	1.085840
C27	H46	1.089822
C27	H45	1.089476
C27	H47	1.085898

Total SCF energy

	Value	Units
Total Energy	-2951.06293286	Eh
Nuclear Repulsion	3360.86048771	Eh
Electronic Energy	-6311.92342056	Eh
One Electron Energy	-10726.66599741	Eh
Two Electron Energy	4414.74257685	Eh
Potential Energy	-5894.26385898	Eh
Kinetic Energy	2943.20092612	Eh
Virial Ratio	2.00267124
Dispersion correction	-0.024432660	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.59041	0.68906	7.27946
y	-7.05990	5.07316	-1.98674
z	3.47015	-3.46728	0.00286
μ [Debye]			19.17967

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2951.06293286	Eh
Final Single Point Energy	-2951.08733851
Nuclear Repulsion	3360.86048771	Eh
Zero point vibrational energy	0.36291296	Eh
Dispersion correction	-0.024432660	Eh


Total enthalpy	-2950.69247147	Eh
Final Gibbs free energy	-2950.78482356	Eh

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