Temephos_CONF448_octanol

Title:	Temephos_CONF448_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392450
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_CONF448_octanol
S	0.143756	-3.232844	0.084418
S	-4.766797	1.109693	2.748923
S	3.881960	1.964455	-2.123213
P	-5.540879	0.830057	1.019118
P	5.392823	1.083848	-1.353090
O	-4.532172	0.376570	-0.156953
O	5.042872	0.058730	-0.139276
O	-6.251578	2.074371	0.325581
O	-6.659416	-0.293964	0.876639
O	6.228302	0.245912	-2.408804
O	6.521219	1.957135	-0.648607
C	-1.203266	-2.085479	0.058599
C	1.568028	-2.188720	-0.008842
C	-3.443542	-0.449026	-0.025662
C	3.887138	-0.686396	-0.125220
C	-2.347947	-2.419946	0.773851
C	2.554075	-2.496769	-0.938344
C	-1.190079	-0.919342	-0.702039
C	1.754242	-1.123149	0.868837
C	-3.476211	-1.615082	0.722076
C	3.724363	-1.753507	-0.991619
C	-2.299741	-0.092546	-0.725832
C	2.904383	-0.357609	0.796880
C	-5.696482	3.391081	0.414744
C	-7.745657	-0.364992	1.806610
C	7.443766	-0.443717	-2.082196
C	6.183511	2.946333	0.329545
H	-2.373731	-3.317773	1.378432
H	2.413340	-3.315457	-1.632150
H	-0.314934	-0.641063	-1.274854
H	0.998490	-0.878934	1.604156
H	-4.363436	-1.915995	1.263287
H	4.493313	-2.006059	-1.710844
H	-2.284345	0.819568	-1.308857
H	3.047262	0.480595	1.466711
H	-6.389179	4.054504	-0.096805
H	-4.723409	3.443986	-0.074664
H	-5.597837	3.707021	1.453346
H	-8.381484	0.518089	1.737620
H	-8.326613	-1.243913	1.539351
H	-7.382165	-0.472382	2.829054
H	7.604849	-1.174997	-2.870223
H	8.282275	0.251238	-2.062378
H	7.378686	-0.965140	-1.127198
H	5.843717	2.481033	1.255197
H	7.088615	3.515622	0.525310
H	5.411215	3.620705	-0.042344

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	1.768458
S1	C12	1.769627
S2	P4	1.915626
S3	P5	1.910828
P4	O9	1.592121
P4	O8	1.591981
P4	O6	1.614399
P5	O7	1.626861
P5	O10	1.585779
P5	O11	1.591290
O6	C14	1.372575
O7	C15	1.375184
O8	C24	1.431715
O9	C25	1.431716
O10	C26	1.435135
O11	C27	1.431552
C12	C16	1.390593
C12	C18	1.392343
C13	C19	1.392996
C13	C17	1.389661
C14	C20	1.385592
C14	C22	1.387659
C15	C23	1.387147
C15	C21	1.384149
C16	H28	1.082717
C16	C20	1.386891
C17	C21	1.387390
C17	H29	1.082323
C18	H30	1.082329
C18	C22	1.384019
C19	C23	1.383493
C19	H31	1.082357
C20	H32	1.081955
C21	H33	1.082752
C22	H34	1.082639
C23	H35	1.082439
C24	H38	1.090066
C24	H36	1.087033
C24	H37	1.090500
C25	H41	1.090436
C25	H40	1.086940
C25	H39	1.090352
C26	H44	1.090018
C26	H42	1.087062
C26	H43	1.089244
C27	H45	1.090319
C27	H46	1.087027
C27	H47	1.090651

Solvation input


CPCM Dielectric	-0.03313785Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2950.73660269	Eh
Nuclear Repulsion	3274.91742816	Eh
Electronic Energy	-6225.65403085	Eh
One Electron Energy	-10581.51642044	Eh
Two Electron Energy	4355.86238958	Eh
Potential Energy	-5893.29347035	Eh
Kinetic Energy	2942.55686766	Eh
Virial Ratio	2.00277981
Dispersion correction	-0.023575868	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.02910	-1.24025	0.78884
y	4.74890	-4.47466	0.27424
z	3.54298	-2.81305	0.72993
μ [Debye]			2.81931

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73660269	Eh
Final Single Point Energy	-2950.76017856
CPCM Dielectric	-0.03313785	Eh
Nuclear Repulsion	3274.91742816	Eh
Dispersion correction	-0.023575868	Eh

Report data

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