Temephos_CONF243_water

Title:	Temephos_CONF243_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392145
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H20O6P2S3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Temephos_CONF243_water
S	-0.010630	-3.343001	-0.511729
S	-6.340897	-0.570802	-0.636283
S	3.929791	2.250108	-1.008555
P	-5.598791	0.719402	0.562224
P	5.328079	1.178682	-0.256478
O	-3.989964	0.925843	0.453066
O	5.130409	-0.424368	-0.332150
O	-5.896119	0.399614	2.088227
O	-6.067847	2.234195	0.430999
O	6.780821	1.326225	-0.893463
O	5.640493	1.350386	1.294806
C	-1.200369	-2.062171	-0.215382
C	1.499832	-2.415642	-0.453289
C	-3.100813	-0.102393	0.237670
C	3.903312	-1.052165	-0.360931
C	-1.277943	-0.956367	-1.057813
C	1.810460	-1.619840	0.646195
C	-2.087067	-2.181898	0.847040
C	2.405355	-2.527921	-1.500962
C	-2.224097	0.026799	-0.830301
C	3.008084	-0.927409	0.692199
C	-3.046639	-1.204843	1.074879
C	3.613104	-1.846165	-1.455711
C	-5.345523	1.172681	3.167933
C	-6.167724	2.864029	-0.853119
C	6.947336	1.373219	-2.316739
C	5.759063	2.657706	1.873205
H	-0.599803	-0.857905	-1.895553
H	1.117815	-1.534384	1.473413
H	-2.029756	-3.032410	1.513350
H	2.169424	-3.135333	-2.364670
H	-2.284839	0.889080	-1.481428
H	3.246556	-0.318314	1.554584
H	-3.719267	-1.303981	1.916996
H	4.318525	-1.927735	-2.272408
H	-5.632532	0.664982	4.083794
H	-5.754991	2.181365	3.174588
H	-4.259197	1.216271	3.112547
H	-6.891390	2.347002	-1.482202
H	-6.507748	3.879991	-0.673856
H	-5.201422	2.892981	-1.355975
H	6.557218	0.472286	-2.790882
H	6.453153	2.248420	-2.737154
H	8.015914	1.438817	-2.501729
H	5.965996	2.510371	2.929406
H	6.578922	3.215642	1.421698
H	4.831135	3.217569	1.761802

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	C13	1.773388
S1	C12	1.773084
S2	P4	1.910960
S3	P5	1.915407
P4	O9	1.591173
P4	O6	1.625687
P4	O8	1.587247
P5	O11	1.591718
P5	O10	1.593103
P5	O7	1.616963
O6	C14	1.376319
O7	C15	1.378668
O8	C24	1.437551
O9	C25	1.433745
O10	C26	1.433754
O11	C27	1.434465
C12	C16	1.392304
C12	C18	1.388995
C13	C19	1.389315
C13	C17	1.392356
C14	C22	1.385370
C14	C20	1.387762
C15	C21	1.387833
C15	C23	1.383185
C16	H28	1.082302
C16	C20	1.383324
C17	C21	1.384153
C17	H29	1.082289
C18	C22	1.388281
C18	H30	1.081954
C19	C23	1.387623
C19	H31	1.081945
C20	H32	1.082213
C21	H33	1.082392
C22	H34	1.082321
C23	H35	1.082251
C24	H36	1.085787
C24	H38	1.088610
C24	H37	1.088647
C25	H41	1.089698
C25	H40	1.086246
C25	H39	1.089383
C26	H42	1.090268
C26	H44	1.086454
C26	H43	1.089469
C27	H46	1.089642
C27	H45	1.086319
C27	H47	1.089453

Solvation input


CPCM Dielectric	-0.03970517Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2950.72215388	Eh
Nuclear Repulsion	3291.56026933	Eh
Electronic Energy	-6242.28242321	Eh
One Electron Energy	-10614.69778125	Eh
Two Electron Energy	4372.41535804	Eh
Potential Energy	-5893.27977050	Eh
Kinetic Energy	2942.55761661	Eh
Virial Ratio	2.00277464
Dispersion correction	-0.023804084	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.31646	-4.44829	1.86817
y	12.28409	-10.07256	2.21153
z	3.50849	-2.54966	0.95883
μ [Debye]			7.75155

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72215388	Eh
Final Single Point Energy	-2950.74595797
CPCM Dielectric	-0.03970517	Eh
Nuclear Repulsion	3291.56026933	Eh
Dispersion correction	-0.023804084	Eh

Report data

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