Cadusafos_CONF566_octanol

Title:	Cadusafos_CONF566_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387003
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H23O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
Cadusafos_CONF566_octanol
S	1.241405	1.390422	-1.067898
S	-0.894469	-1.054225	-1.151276
P	-0.342758	0.573714	0.004817
O	-1.493355	1.642372	-0.318808
O	-0.099922	0.315138	1.449746
C	2.760015	0.624927	-0.338301
C	-2.061975	-2.015830	-0.083525
C	2.707186	-0.898799	-0.337790
C	-1.343556	-2.827053	0.986455
C	3.099217	1.246736	1.003964
C	-3.189199	-1.163714	0.470643
C	4.047664	-1.528213	0.017106
C	-0.314885	-3.809378	0.453659
C	-1.505927	2.921905	0.353012
C	-2.426307	2.905259	1.547333
H	3.509001	0.940937	-1.070876
H	-2.480418	-2.705200	-0.823703
H	2.398172	-1.245006	-1.325859
H	1.949455	-1.246236	0.368164
H	-0.884074	-2.154546	1.712438
H	-2.118193	-3.378706	1.528530
H	4.097420	0.937386	1.318032
H	2.396007	0.945991	1.778728
H	3.101011	2.334803	0.947185
H	-2.844057	-0.483756	1.249600
H	-3.940236	-1.815711	0.920650
H	-3.679808	-0.579972	-0.307071
H	4.343197	-1.320379	1.045734
H	4.844344	-1.171634	-0.638875
H	3.994583	-2.612182	-0.090596
H	0.524945	-3.301218	-0.021489
H	-0.752409	-4.487455	-0.282178
H	0.088249	-4.419368	1.262787
H	-1.848120	3.638047	-0.393623
H	-0.493507	3.215492	0.643083
H	-2.066578	2.235134	2.327527
H	-2.479723	3.909626	1.969667
H	-3.437599	2.608504	1.268235

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	P3	2.080217
S1	C6	1.850533
S2	P3	2.071502
S2	C7	1.851444
P3	O5	1.487834
P3	O4	1.603320
O4	C14	1.445235
C6	C8	1.524642
C6	C10	1.517689
C6	H16	1.094307
C7	C11	1.517840
C7	H17	1.094618
C7	C9	1.522848
C8	C12	1.522824
C8	H18	1.091618
C8	H19	1.092355
C9	H20	1.091073
C9	H21	1.094636
C9	C13	1.518881
C10	H23	1.088674
C10	H22	1.091213
C10	H24	1.089549
C11	H27	1.089170
C11	H26	1.091633
C11	H25	1.090064
C12	H28	1.090234
C12	H30	1.090599
C12	H29	1.091860
C13	H33	1.090547
C13	H31	1.090553
C13	H32	1.092095
C14	H34	1.089688
C14	H35	1.093311
C14	C15	1.507906
C15	H36	1.089576
C15	H37	1.090859
C15	H38	1.090262

Solvation input


CPCM Dielectric	-0.01827457Eh
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	-1683.32458792	Eh
Nuclear Repulsion	1596.58192680	Eh
Electronic Energy	-3279.90651472	Eh
One Electron Energy	-5491.50624623	Eh
Two Electron Energy	2211.59973151	Eh
Potential Energy	-3361.85631155	Eh
Kinetic Energy	1678.53172363	Eh
Virial Ratio	2.00285539
Dispersion correction	-0.019403514	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.19075	-4.20127	-0.01051
y	-9.64286	9.58058	-0.06228
z	11.90904	-11.96914	-0.06010
μ [Debye]			0.22161

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.32458792	Eh
Final Single Point Energy	-1683.34399143
CPCM Dielectric	-0.01827457	Eh
Nuclear Repulsion	1596.5819268	Eh
Dispersion correction	-0.019403514	Eh

Report data

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