Temephos_CONF178_octanol

Title:	Temephos_CONF178_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392546
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_CONF178_octanol
S	0.098211	-2.829596	0.570893
S	-6.599743	-1.109046	0.944121
S	5.084847	2.027018	0.965763
P	-5.932274	0.569325	0.307838
P	5.888466	1.004421	-0.439798
O	-4.626121	0.508271	-0.644580
O	4.895737	0.072404	-1.311202
O	-5.448769	1.627737	1.394574
O	-6.899369	1.443747	-0.605772
O	6.620645	1.815466	-1.598828
O	7.002366	-0.063211	-0.045192
C	-1.286809	-1.795459	0.191844
C	1.483037	-1.866166	0.033314
C	-3.532154	-0.270244	-0.334876
C	3.777080	-0.554968	-0.813267
C	-1.412986	-0.524547	0.746682
C	1.446776	-1.049339	-1.093304
C	-2.296737	-2.297142	-0.620839
C	2.676353	-2.011640	0.733008
C	-2.531060	0.245486	0.476355
C	2.587425	-0.379252	-1.503568
C	-3.431083	-1.539876	-0.876023
C	3.829240	-1.370017	0.305950
C	-6.178446	1.816262	2.613499
C	-7.779003	0.825709	-1.553202
C	6.099462	3.069845	-2.055277
C	8.040161	0.276118	0.882722
H	-0.638125	-0.129431	1.390984
H	0.531301	-0.924481	-1.657013
H	-2.203380	-3.280937	-1.062125
H	2.718687	-2.630756	1.620266
H	-2.621059	1.239203	0.895240
H	2.556102	0.261908	-2.375409
H	-4.217267	-1.929654	-1.509247
H	4.751689	-1.519285	0.851899
H	-7.201124	2.141306	2.419222
H	-5.657653	2.593101	3.167503
H	-6.194442	0.900784	3.204977
H	-8.284641	1.633330	-2.076270
H	-7.228680	0.222471	-2.276006
H	-8.518956	0.203267	-1.050346
H	5.075378	2.970549	-2.417279
H	6.131948	3.816798	-1.262216
H	6.736676	3.389371	-2.876027
H	8.658568	-0.610880	0.993164
H	8.654561	1.095587	0.508264
H	7.624584	0.547797	1.853040

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	1.770574
S1	C12	1.769576
S2	P4	1.915020
S3	P5	1.914970
P4	O9	1.592033
P4	O6	1.617672
P4	O8	1.592171
P5	O7	1.616636
P5	O10	1.592869
P5	O11	1.592584
O6	C14	1.377957
O7	C15	1.375837
O8	C24	1.433090
O9	C25	1.432952
O10	C26	1.432984
O11	C27	1.432895
C12	C18	1.389998
C12	C16	1.392474
C13	C19	1.390948
C13	C17	1.392045
C14	C20	1.387899
C14	C22	1.383843
C15	C21	1.386604
C15	C23	1.385522
C16	C20	1.384239
C16	H28	1.082428
C17	C21	1.385068
C17	H29	1.082336
C18	C22	1.387556
C18	H30	1.082267
C19	C23	1.386797
C19	H31	1.082739
C20	H32	1.082145
C21	H33	1.082670
C22	H34	1.082121
C23	H35	1.082245
C24	H37	1.087026
C24	H36	1.090535
C24	H38	1.090047
C25	H39	1.086978
C25	H40	1.090503
C25	H41	1.089876
C26	H43	1.089927
C26	H44	1.087092
C26	H42	1.090712
C27	H47	1.089968
C27	H46	1.090521
C27	H45	1.086918

Solvation input


CPCM Dielectric	-0.03098472Eh
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	-2950.73654559	Eh
Nuclear Repulsion	3242.88500864	Eh
Electronic Energy	-6193.62155422	Eh
One Electron Energy	-10517.54264957	Eh
Two Electron Energy	4323.92109535	Eh
Potential Energy	-5893.28264893	Eh
Kinetic Energy	2942.54610334	Eh
Virial Ratio	2.00278345
Dispersion correction	-0.022910052	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.86195	-0.62623	0.23573
y	8.29050	-6.92239	1.36811
z	-1.34538	0.58948	-0.75590
μ [Debye]			4.01787

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73654559	Eh
Final Single Point Energy	-2950.75945564
CPCM Dielectric	-0.03098472	Eh
Nuclear Repulsion	3242.88500864	Eh
Dispersion correction	-0.022910052	Eh

Report data

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