Cadusafos_CONF860_octanol

Title:	Cadusafos_CONF860_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386979
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_CONF860_octanol
S	1.412434	0.015935	-1.048870
S	-1.824469	-0.497554	-0.883320
P	-0.275390	0.531422	0.040581
O	-0.584285	2.029688	-0.429172
O	-0.145070	0.308507	1.504710
C	2.731044	-0.121734	0.244418
C	-1.461310	-2.213835	-0.293024
C	3.545161	1.158235	0.362772
C	-2.145290	-2.478493	1.042898
C	3.589562	-1.315722	-0.137879
C	-1.892277	-3.162018	-1.399657
C	2.759722	2.387295	0.786455
C	-1.720446	-3.801056	1.667824
C	-1.641131	2.793760	0.196058
C	-1.130314	3.595411	1.367721
H	2.221704	-0.329455	1.186036
H	-0.375681	-2.280898	-0.175742
H	4.058454	1.350034	-0.583762
H	4.329521	0.959331	1.100067
H	-1.907376	-1.670021	1.734748
H	-3.229490	-2.460901	0.902061
H	4.071388	-1.177036	-1.107257
H	3.007539	-2.236035	-0.174494
H	4.378292	-1.447831	0.604927
H	-1.370793	-2.950552	-2.332725
H	-2.966148	-3.102390	-1.585828
H	-1.661190	-4.191209	-1.122754
H	2.062166	2.707695	0.013052
H	3.434489	3.223013	0.975464
H	2.194431	2.209019	1.702725
H	-2.014158	-4.662234	1.066968
H	-2.179031	-3.921565	2.650080
H	-0.638121	-3.843857	1.805807
H	-2.461564	2.138012	0.499835
H	-2.022562	3.447425	-0.587282
H	-1.935430	4.230511	1.739498
H	-0.805590	2.956335	2.187991
H	-0.302108	4.243557	1.079400

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	2.073977
S1	C6	1.852101
S2	C7	1.850933
S2	P3	2.076543
P3	O4	1.600277
P3	O5	1.486724
O4	C14	1.446251
C6	C10	1.519477
C6	H16	1.090514
C6	C8	1.521550
C7	C9	1.523995
C7	C11	1.519678
C7	H17	1.094003
C8	H18	1.093702
C8	C12	1.518885
C8	H19	1.094709
C9	H21	1.093451
C9	C13	1.523220
C9	H20	1.090361
C10	H24	1.091471
C10	H23	1.089526
C10	H22	1.091368
C11	H27	1.090555
C11	H26	1.091519
C11	H25	1.089623
C12	H29	1.090623
C12	H28	1.089676
C12	H30	1.091278
C13	H33	1.091924
C13	H32	1.090711
C13	H31	1.090377
C14	H34	1.093342
C14	H35	1.089215
C14	C15	1.508765
C15	H37	1.089361
C15	H36	1.090771
C15	H38	1.090480

Solvation input


CPCM Dielectric	-0.01829174Eh
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	-1683.32754780	Eh
Nuclear Repulsion	1575.35282057	Eh
Electronic Energy	-3258.68036838	Eh
One Electron Energy	-5448.88372604	Eh
Two Electron Energy	2190.20335766	Eh
Potential Energy	-3361.86039137	Eh
Kinetic Energy	1678.53284357	Eh
Virial Ratio	2.00285649
Dispersion correction	-0.018000791	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.45310	-5.25993	0.19317
y	-6.32792	5.97392	-0.35400
z	9.80738	-9.89448	-0.08710
μ [Debye]			1.04868

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.3275478	Eh
Final Single Point Energy	-1683.34554859
CPCM Dielectric	-0.01829174	Eh
Nuclear Repulsion	1575.35282057	Eh
Dispersion correction	-0.018000791	Eh

Report data

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