Cadusafos_CONF199_octanol

Title:	Cadusafos_CONF199_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387032
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_CONF199_octanol
S	1.655931	1.038936	-0.403104
S	-0.720611	-1.206183	-0.633125
P	-0.071208	0.380595	0.543237
O	-1.099322	1.586433	0.325749
O	0.056050	0.063607	1.987761
C	2.938053	-0.037506	0.398746
C	-2.078762	-1.883936	0.434008
C	4.248710	0.742176	0.415031
C	-3.252159	-2.271599	-0.457481
C	3.062980	-1.362268	-0.326533
C	-1.541993	-3.048686	1.243115
C	4.238792	1.988531	1.283521
C	-3.943632	-1.098981	-1.131276
C	-1.447836	2.119320	-0.963892
C	-2.779758	2.814950	-0.853876
H	2.608208	-0.199287	1.426243
H	-2.397709	-1.083213	1.104908
H	4.546955	0.988948	-0.608242
H	5.008501	0.049839	0.789611
H	-2.926382	-3.003450	-1.202759
H	-3.970458	-2.793823	0.181959
H	2.129519	-1.923541	-0.311909
H	3.823210	-1.975150	0.162564
H	3.361213	-1.222596	-1.366327
H	-2.329168	-3.445642	1.887865
H	-0.711864	-2.743750	1.878970
H	-1.197167	-3.858295	0.598023
H	5.235208	2.429166	1.331035
H	3.932691	1.755074	2.304918
H	3.561595	2.753034	0.901909
H	-4.293538	-0.372735	-0.395167
H	-4.813050	-1.437828	-1.696048
H	-3.284027	-0.579998	-1.827798
H	-1.495874	1.316839	-1.704485
H	-0.670168	2.820547	-1.276192
H	-3.039268	3.241659	-1.823159
H	-3.571494	2.121199	-0.570009
H	-2.750516	3.628212	-0.128357

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	2.076532
S1	C6	1.856213
S2	P3	2.079283
S2	C7	1.855450
P3	O5	1.484360
P3	O4	1.599489
O4	C14	1.438264
C6	H16	1.091202
C6	C10	1.515464
C6	C8	1.525120
C7	H17	1.092241
C7	C11	1.516383
C7	C9	1.523777
C8	H18	1.094045
C8	C12	1.519136
C8	H19	1.094040
C9	H21	1.094329
C9	H20	1.094155
C9	C13	1.518936
C10	H24	1.090698
C10	H22	1.089307
C10	H23	1.092149
C11	H27	1.091107
C11	H25	1.092209
C11	H26	1.089225
C12	H30	1.090270
C12	H28	1.090533
C12	H29	1.091536
C13	H32	1.090721
C13	H33	1.090672
C13	H31	1.091661
C14	C15	1.506659
C14	H34	1.093051
C14	H35	1.092711
C15	H38	1.090242
C15	H37	1.090283
C15	H36	1.090383

Solvation input


CPCM Dielectric	-0.02199058Eh
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	-1683.32753787	Eh
Nuclear Repulsion	1566.38215505	Eh
Electronic Energy	-3249.70969292	Eh
One Electron Energy	-5430.58565735	Eh
Two Electron Energy	2180.87596443	Eh
Potential Energy	-3361.85240323	Eh
Kinetic Energy	1678.52486536	Eh
Virial Ratio	2.00286125
Dispersion correction	-0.017614923	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.10953	2.79591	-0.31362
y	-3.99256	3.63333	-0.35922
z	-2.32919	0.85263	-1.47656
μ [Debye]			3.94398

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.32753787	Eh
Final Single Point Energy	-1683.3451528
CPCM Dielectric	-0.02199058	Eh
Nuclear Repulsion	1566.38215505	Eh
Dispersion correction	-0.017614923	Eh

Report data

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