Temephos_CONF31_octanol

Title:	Temephos_CONF31_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392482
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_CONF31_octanol
S	-0.041460	-3.920787	-0.305426
S	-3.074818	1.747236	2.050821
S	3.024419	1.995021	-1.608132
P	-4.580440	1.225618	0.988611
P	4.600600	1.258905	-0.806845
O	-4.662524	-0.339925	0.589405
O	4.656170	-0.353275	-0.689728
O	-4.742592	1.895505	-0.446069
O	-6.029491	1.447062	1.609207
O	5.993916	1.554321	-1.517593
O	4.923027	1.662502	0.698085
C	-1.383106	-2.795396	-0.032347
C	1.333817	-2.807753	-0.413229
C	-3.553373	-1.126451	0.378871
C	3.536599	-1.144557	-0.585717
C	-1.574307	-1.682575	-0.846908
C	1.614750	-1.910662	0.614312
C	-2.291166	-3.067290	0.983799
C	2.171882	-2.872647	-1.519600
C	-2.652901	-0.841044	-0.638344
C	2.710105	-1.069472	0.526995
C	-3.381253	-2.234295	1.189601
C	3.279105	-2.041222	-1.606909
C	-4.582453	3.307490	-0.623846
C	-6.292852	1.165952	2.987546
C	6.133241	1.456264	-2.938341
C	4.878792	3.030861	1.118590
H	-0.880645	-1.463866	-1.648597
H	0.976530	-1.860197	1.487153
H	-2.145870	-3.921893	1.631868
H	1.957685	-3.560231	-2.327373
H	-2.797308	0.016456	-1.282908
H	2.926994	-0.377364	1.330847
H	-4.085652	-2.442237	1.984750
H	3.930692	-2.085938	-2.470228
H	-5.346135	3.863370	-0.079477
H	-4.692105	3.500266	-1.687974
H	-3.594207	3.635224	-0.300437
H	-7.338163	1.409788	3.159170
H	-6.130278	0.111959	3.216023
H	-5.669159	1.778552	3.638626
H	5.922966	0.444992	-3.288879
H	5.474692	2.160734	-3.446323
H	7.167116	1.702723	-3.166644
H	5.055251	3.032313	2.191113
H	5.654997	3.618665	0.627930
H	3.903631	3.474171	0.915413

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	1.772527
S1	C12	1.772312
S2	P4	1.915013
S3	P5	1.915274
P4	O9	1.591831
P4	O8	1.591650
P4	O6	1.617723
P5	O11	1.591120
P5	O10	1.591780
P5	O7	1.617383
O6	C14	1.375923
O7	C15	1.374913
O8	C24	1.432114
O9	C25	1.431153
O10	C26	1.430927
O11	C27	1.432197
C12	C16	1.392278
C12	C18	1.389623
C13	C17	1.392672
C13	C19	1.389468
C14	C22	1.383556
C14	C20	1.388176
C15	C21	1.388113
C15	C23	1.383165
C16	H28	1.082454
C16	C20	1.383849
C17	C21	1.383845
C17	H29	1.082461
C18	C22	1.387272
C18	H30	1.082336
C19	C23	1.387384
C19	H31	1.082197
C20	H32	1.082415
C21	H33	1.082697
C22	H34	1.082442
C23	H35	1.082536
C24	H37	1.086993
C24	H38	1.090245
C24	H36	1.090207
C25	H40	1.090657
C25	H39	1.087008
C25	H41	1.090035
C26	H42	1.090763
C26	H44	1.087089
C26	H43	1.089959
C27	H47	1.090295
C27	H46	1.090300
C27	H45	1.086943

Solvation input


CPCM Dielectric	-0.03182771Eh
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	-2950.73696055	Eh
Nuclear Repulsion	3352.80128607	Eh
Electronic Energy	-6303.53824662	Eh
One Electron Energy	-10737.83773137	Eh
Two Electron Energy	4434.29948475	Eh
Potential Energy	-5893.30250657	Eh
Kinetic Energy	2942.56554602	Eh
Virial Ratio	2.00277697
Dispersion correction	-0.023569363	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.27609	-0.18146	0.09462
y	10.01349	-8.95516	1.05833
z	0.38127	-0.40811	-0.02684
μ [Debye]			2.70164

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73696055	Eh
Final Single Point Energy	-2950.76052992
CPCM Dielectric	-0.03182771	Eh
Nuclear Repulsion	3352.80128607	Eh
Dispersion correction	-0.023569363	Eh

Report data

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