Temephos_CONF199_octanol

Title:	Temephos_CONF199_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392535
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_CONF199_octanol
S	-0.112644	-3.079827	0.010893
S	-5.525729	1.105721	-2.004338
S	6.046574	-0.069607	1.769452
P	-5.819586	0.916416	-0.119740
P	5.753029	0.836811	0.108229
O	-4.509209	0.795280	0.817120
O	4.764021	0.120402	-0.953150
O	-6.647838	-0.354407	0.359019
O	-6.569339	2.109360	0.621819
O	5.096343	2.285143	0.154125
O	7.025995	1.085643	-0.812599
C	-1.401802	-1.884194	0.218819
C	1.318569	-2.073568	-0.253075
C	-3.501928	-0.115159	0.576538
C	3.628485	-0.592379	-0.665390
C	-2.455819	-2.209324	1.067314
C	1.665189	-1.052935	0.626866
C	-1.416227	-0.669003	-0.460054
C	2.142169	-2.348681	-1.338046
C	-3.517127	-1.332760	1.235408
C	2.802622	-0.294102	0.411913
C	-2.458682	0.222830	-0.271001
C	3.307051	-1.622745	-1.534641
C	-7.773527	-0.831860	-0.386642
C	-6.248696	3.474478	0.332644
C	5.518996	3.257177	1.116684
C	8.043408	0.086971	-0.951938
H	-2.453162	-3.145148	1.612099
H	1.039662	-0.830061	1.481553
H	-0.612367	-0.402622	-1.133525
H	1.880772	-3.131225	-2.038675
H	-4.329231	-1.585999	1.904597
H	3.028209	0.515619	1.092392
H	-2.455010	1.177300	-0.780316
H	3.951493	-1.845443	-2.375416
H	-8.540193	-0.063286	-0.487493
H	-8.181162	-1.668701	0.174765
H	-7.469407	-1.174548	-1.375135
H	-6.877071	4.083402	0.977682
H	-5.201977	3.692418	0.547983
H	-6.462599	3.715180	-0.708668
H	6.573733	3.504470	0.994718
H	4.921827	4.147478	0.937503
H	5.342587	2.903986	2.132679
H	8.554226	-0.083356	-0.004697
H	7.633754	-0.854984	-1.317933
H	8.753921	0.470270	-1.679886

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	1.769352
S1	C12	1.770508
S2	P4	1.916741
S3	P5	1.915052
P4	O6	1.615385
P4	O9	1.592217
P4	O8	1.590661
P5	O10	1.590914
P5	O11	1.590687
P5	O7	1.617994
O6	C14	1.378910
O7	C15	1.371242
O8	C24	1.432183
O9	C25	1.431776
O10	C26	1.431784
O11	C27	1.432442
C12	C16	1.391620
C12	C18	1.392037
C13	C17	1.391450
C13	C19	1.389664
C14	C22	1.385973
C14	C20	1.384519
C15	C21	1.389820
C15	C23	1.385847
C16	C20	1.386721
C16	H28	1.082850
C17	C21	1.384119
C17	H29	1.082334
C18	H30	1.081995
C18	C22	1.384854
C19	C23	1.386572
C19	H31	1.082398
C20	H32	1.082339
C21	H33	1.081476
C22	H34	1.081863
C23	H35	1.082498
C24	H38	1.089515
C24	H37	1.087036
C24	H36	1.090254
C25	H40	1.090637
C25	H39	1.087068
C25	H41	1.089965
C26	H44	1.090005
C26	H42	1.090183
C26	H43	1.086900
C27	H47	1.087040
C27	H46	1.090435
C27	H45	1.089593

Solvation input


CPCM Dielectric	-0.03031349Eh
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	-2950.73555972	Eh
Nuclear Repulsion	3250.63711687	Eh
Electronic Energy	-6201.37267659	Eh
One Electron Energy	-10532.93300054	Eh
Two Electron Energy	4331.56032395	Eh
Potential Energy	-5893.29411876	Eh
Kinetic Energy	2942.55855904	Eh
Virial Ratio	2.00277887
Dispersion correction	-0.022762047	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.53819	0.66194	0.12375
y	7.45944	-6.24138	1.21806
z	0.26417	-0.17898	0.08519
μ [Debye]			3.11953

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73555972	Eh
Final Single Point Energy	-2950.75832177
CPCM Dielectric	-0.03031349	Eh
Nuclear Repulsion	3250.63711687	Eh
Dispersion correction	-0.022762047	Eh

Report data

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