Temephos_CONF13_octanol

Title:	Temephos_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392585
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_CONF13_octanol
S	0.051430	-3.599281	0.308584
S	-3.891113	1.698740	2.601800
S	3.473243	1.700863	-2.346621
P	-5.066500	1.104430	1.211721
P	4.937740	1.130051	-1.252388
O	-4.390997	0.291056	-0.010348
O	4.912578	-0.417471	-0.783955
O	-5.867199	2.217054	0.403906
O	-6.234144	0.100953	1.614661
O	6.402355	1.223403	-1.868943
O	5.142472	1.849744	0.151006
C	-1.243886	-2.394050	0.231304
C	1.481970	-2.607468	-0.014327
C	-3.357773	-0.604952	0.119179
C	3.758106	-1.117064	-0.521909
C	-2.285840	-2.480982	1.146375
C	1.766929	-1.481591	0.753921
C	-1.274811	-1.407610	-0.750734
C	2.355982	-2.990301	-1.023627
C	-3.353796	-1.597770	1.085411
C	2.897181	-0.726730	0.495062
C	-2.318633	-0.501311	-0.793628
C	3.499068	-2.246332	-1.278153
C	-5.230174	3.428845	-0.015285
C	-7.018525	0.326939	2.791763
C	6.668247	0.771288	-3.200784
C	5.054277	3.272422	0.281556
H	-2.273523	-3.237009	1.921223
H	1.102438	-1.182469	1.554307
H	-0.479471	-1.331255	-1.480780
H	2.140334	-3.859116	-1.631941
H	-4.164681	-1.699430	1.794536
H	3.111224	0.144236	1.100960
H	-2.335207	0.275734	-1.547340
H	4.176167	-2.538924	-2.070335
H	-4.424388	3.227190	-0.721820
H	-4.835508	3.981567	0.837462
H	-5.993276	4.026927	-0.506771
H	-7.543753	1.281389	2.742747
H	-7.748486	-0.477255	2.835970
H	-6.397680	0.299080	3.687100
H	7.733805	0.907012	-3.367487
H	6.422132	-0.284835	-3.319528
H	6.111609	1.357988	-3.931547
H	4.075994	3.635952	-0.033097
H	5.196788	3.494935	1.335996
H	5.832122	3.771263	-0.296957

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	1.770426
S1	C12	1.770988
S2	P4	1.914957
S3	P5	1.915182
P4	O6	1.615962
P4	O8	1.591105
P4	O9	1.591452
P5	O11	1.590405
P5	O10	1.591839
P5	O7	1.617061
O6	C14	1.373739
O7	C15	1.375101
O8	C24	1.431768
O9	C25	1.432443
O10	C26	1.431400
O11	C27	1.431375
C12	C18	1.392271
C12	C16	1.389453
C13	C17	1.392482
C13	C19	1.388936
C14	C20	1.385391
C14	C22	1.387000
C15	C21	1.388446
C15	C23	1.383565
C16	C20	1.387195
C16	H28	1.082644
C17	C21	1.383580
C17	H29	1.082423
C18	H30	1.082295
C18	C22	1.383034
C19	C23	1.387414
C19	H31	1.082307
C20	H32	1.082002
C21	H33	1.082362
C22	H34	1.082661
C23	H35	1.082416
C24	H37	1.090156
C24	H36	1.090480
C24	H38	1.087007
C25	H41	1.089887
C25	H39	1.090524
C25	H40	1.086980
C26	H42	1.087026
C26	H44	1.089990
C26	H43	1.090903
C27	H45	1.090045
C27	H47	1.090212
C27	H46	1.087044

Solvation input


CPCM Dielectric	-0.03104862Eh
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	-2950.73678373	Eh
Nuclear Repulsion	3310.01319959	Eh
Electronic Energy	-6260.74998332	Eh
One Electron Energy	-10651.91173081	Eh
Two Electron Energy	4391.16174750	Eh
Potential Energy	-5893.31261736	Eh
Kinetic Energy	2942.57583363	Eh
Virial Ratio	2.00277340
Dispersion correction	-0.023368416	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.15752	0.34486	0.18734
y	8.76846	-7.79368	0.97477
z	-0.99768	0.65590	-0.34178
μ [Debye]			2.66839

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73678373	Eh
Final Single Point Energy	-2950.76015215
CPCM Dielectric	-0.03104862	Eh
Nuclear Repulsion	3310.01319959	Eh
Dispersion correction	-0.023368416	Eh

Report data

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