Temephos_CONF724_octanol

Title:	Temephos_CONF724_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392307
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_CONF724_octanol
S	0.039723	-3.357335	-0.482779
S	-6.689808	1.751748	1.726259
S	3.787144	2.424052	-0.097958
P	-5.392400	0.837546	0.658306
P	5.220838	1.231156	-0.538236
O	-4.213773	0.211472	1.563727
O	5.071754	-0.291648	-0.014071
O	-4.671157	1.700684	-0.476348
O	-5.841522	-0.443595	-0.170784
O	5.519901	0.979918	-2.080252
O	6.668481	1.584920	0.019893
C	-1.193826	-2.244550	0.126651
C	1.520513	-2.401149	-0.332295
C	-3.221039	-0.597284	1.043819
C	3.884824	-0.981736	-0.134790
C	-2.262477	-2.779835	0.838445
C	2.391505	-2.342868	-1.413020
C	-1.151738	-0.876384	-0.124376
C	1.851149	-1.756946	0.857754
C	-3.287521	-1.958908	1.282161
C	3.584510	-1.640677	-1.313978
C	-2.154093	-0.047468	0.349801
C	3.023126	-1.028362	0.951261
C	-4.259441	3.047333	-0.217768
C	-6.962846	-0.392453	-1.058214
C	5.458514	2.044456	-3.035137
C	6.850511	2.101820	1.342297
H	-2.300951	-3.839797	1.055738
H	2.142393	-2.836528	-2.343599
H	-0.331964	-0.441650	-0.680983
H	1.187466	-1.807124	1.711287
H	-4.118519	-2.376248	1.836155
H	4.264546	-1.605888	-2.154899
H	-2.090495	1.019038	0.179506
H	3.275553	-0.515075	1.869953
H	-5.123163	3.695472	-0.069284
H	-3.707578	3.378224	-1.094251
H	-3.608754	3.110620	0.655581
H	-7.145216	-1.410988	-1.390424
H	-7.851679	-0.018154	-0.548566
H	-6.749630	0.234796	-1.924058
H	6.167292	2.837226	-2.794190
H	5.723414	1.611038	-3.996221
H	4.453079	2.460876	-3.092743
H	7.913896	2.298113	1.454598
H	6.297458	3.030793	1.480860
H	6.539800	1.378117	2.096610

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	1.769089
S1	C12	1.769559
S2	P4	1.912997
S3	P5	1.916331
P4	O6	1.612736
P4	O8	1.597698
P4	O9	1.590730
P5	O10	1.590714
P5	O11	1.591329
P5	O7	1.617377
O6	C14	1.381995
O7	C15	1.378259
O8	C24	1.431725
O9	C25	1.430914
O10	C26	1.431368
O11	C27	1.431458
C12	C16	1.391113
C12	C18	1.391641
C13	C17	1.389241
C13	C19	1.393031
C14	C22	1.386482
C14	C20	1.383924
C15	C23	1.387157
C15	C21	1.383790
C16	H28	1.082689
C16	C20	1.386189
C17	C21	1.387855
C17	H29	1.082467
C18	C22	1.384435
C18	H30	1.082051
C19	C23	1.383152
C19	H31	1.082364
C20	H32	1.082423
C21	H33	1.082039
C22	H34	1.081887
C23	H35	1.082210
C24	H36	1.090022
C24	H37	1.087320
C24	H38	1.090934
C25	H39	1.086755
C25	H41	1.090224
C25	H40	1.090809
C26	H42	1.090370
C26	H43	1.087063
C26	H44	1.089781
C27	H45	1.087166
C27	H46	1.089981
C27	H47	1.090539

Solvation input


CPCM Dielectric	-0.03189750Eh
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	-2950.73627839	Eh
Nuclear Repulsion	3304.09168670	Eh
Electronic Energy	-6254.82796510	Eh
One Electron Energy	-10639.40188522	Eh
Two Electron Energy	4384.57392013	Eh
Potential Energy	-5893.31293963	Eh
Kinetic Energy	2942.57666124	Eh
Virial Ratio	2.00277295
Dispersion correction	-0.023622785	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.00299	-3.30312	1.69987
y	7.09748	-6.60268	0.49480
z	-7.57490	6.00358	-1.57132
μ [Debye]			6.01683

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73627839	Eh
Final Single Point Energy	-2950.75990118
CPCM Dielectric	-0.0318975	Eh
Nuclear Repulsion	3304.0916867	Eh
Dispersion correction	-0.023622785	Eh

Report data

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