Temephos_CONF162_octanol

Title:	Temephos_CONF162_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392553
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_CONF162_octanol
S	0.036096	-3.966610	0.511977
S	-2.511706	2.320630	0.717951
S	3.570370	0.795714	-3.013764
P	-4.198623	1.437793	0.940667
P	4.123284	1.201765	-1.223674
O	-4.353143	-0.005778	0.223701
O	4.423592	-0.074805	-0.266492
O	-5.491675	2.173602	0.379515
O	-4.650359	1.080289	2.421792
O	5.479901	2.009745	-1.041487
O	3.125130	2.047084	-0.319730
C	-1.302116	-2.803444	0.407648
C	1.396389	-2.840913	0.324205
C	-3.343366	-0.942426	0.291338
C	3.431518	-1.011011	-0.058193
C	-2.252845	-2.749150	1.418479
C	2.312623	-3.024538	-0.703378
C	-1.401815	-1.941498	-0.681801
C	1.535562	-1.760152	1.191192
C	-3.282915	-1.819236	1.360536
C	3.339320	-2.109616	-0.895022
C	-2.412328	-0.999167	-0.734955
C	2.544687	-0.834769	0.994838
C	-5.488345	2.796025	-0.909750
C	-4.361970	1.949606	3.522773
C	6.641950	1.694782	-1.817334
C	2.097291	2.876127	-0.875168
H	-2.183992	-3.413844	2.269927
H	2.213612	-3.863410	-1.379911
H	-0.676665	-1.987390	-1.484164
H	0.840890	-1.621732	2.009745
H	-4.020798	-1.776490	2.151164
H	4.045229	-2.242392	-1.703939
H	-2.482169	-0.318403	-1.573104
H	2.643181	0.012903	1.660130
H	-5.300899	2.069041	-1.700720
H	-4.741565	3.588620	-0.960663
H	-6.477141	3.225823	-1.049237
H	-4.756675	2.952147	3.356289
H	-4.850260	1.516256	4.391944
H	-3.288931	2.006018	3.702879
H	7.006683	0.691697	-1.594744
H	6.434965	1.777821	-2.884445
H	7.403419	2.420130	-1.542652
H	1.534569	3.269811	-0.032410
H	2.520949	3.704906	-1.442070
H	1.429148	2.300722	-1.514840

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	1.775626
S1	C12	1.776134
S2	P4	1.916949
S3	P5	1.917032
P4	O9	1.589215
P4	O8	1.590060
P4	O6	1.619202
P5	O11	1.589966
P5	O10	1.589476
P5	O7	1.623580
O6	C14	1.378961
O7	C15	1.379884
O8	C24	1.431651
O9	C25	1.432145
O10	C26	1.432305
O11	C27	1.432577
C12	C16	1.388745
C12	C18	1.392763
C13	C19	1.392508
C13	C17	1.388931
C14	C20	1.384064
C14	C22	1.386841
C15	C23	1.387950
C15	C21	1.384094
C16	H28	1.082369
C16	C20	1.388935
C17	C21	1.388494
C17	H29	1.082223
C18	C22	1.382733
C18	H30	1.082467
C19	C23	1.383193
C19	H31	1.082478
C20	H32	1.082308
C21	H33	1.081797
C22	H34	1.082040
C23	H35	1.082064
C24	H37	1.090174
C24	H36	1.090539
C24	H38	1.087152
C25	H41	1.089511
C25	H39	1.090228
C25	H40	1.087050
C26	H42	1.090301
C26	H43	1.090167
C26	H44	1.086929
C27	H46	1.089834
C27	H45	1.087145
C27	H47	1.089351

Solvation input


CPCM Dielectric	-0.02895701Eh
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	-2950.73439623	Eh
Nuclear Repulsion	3427.27662556	Eh
Electronic Energy	-6378.01102179	Eh
One Electron Energy	-10886.42402315	Eh
Two Electron Energy	4508.41300136	Eh
Potential Energy	-5893.30654429	Eh
Kinetic Energy	2942.57214805	Eh
Virial Ratio	2.00277385
Dispersion correction	-0.024556312	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.52558	1.91845	-0.60713
y	10.39179	-9.11876	1.27303
z	1.28484	-0.72700	0.55784
μ [Debye]			3.85515

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73439623	Eh
Final Single Point Energy	-2950.75895255
CPCM Dielectric	-0.02895701	Eh
Nuclear Repulsion	3427.27662556	Eh
Dispersion correction	-0.024556312	Eh

Report data

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