Cadusafos_CONF571_octanol

Title:	Cadusafos_CONF571_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387002
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_CONF571_octanol
S	1.330729	0.534012	1.348413
S	-0.694435	-0.595556	-1.137933
P	-0.532445	0.715967	0.471455
O	-0.454179	2.119679	-0.288285
O	-1.582946	0.554207	1.508552
C	2.502264	0.801999	-0.059903
C	-1.092758	-2.169210	-0.248798
C	3.657078	-0.184909	0.080687
C	-2.605270	-2.327645	-0.153005
C	2.976834	2.242785	-0.069338
C	-0.404091	-3.297361	-0.997559
C	3.279876	-1.639483	-0.139385
C	-3.025862	-3.545129	0.658105
C	-1.626224	2.702680	-0.902996
C	-2.239230	3.740488	0.002111
H	1.956896	0.579046	-0.980231
H	-0.660022	-2.092680	0.752006
H	4.134536	-0.057384	1.056950
H	4.409115	0.106745	-0.658661
H	-3.028252	-1.431899	0.303529
H	-3.022257	-2.390583	-1.161999
H	2.149583	2.945112	-0.154495
H	3.639593	2.403628	-0.922343
H	3.535148	2.484104	0.836276
H	-0.573168	-4.245368	-0.485471
H	0.673257	-3.143947	-1.049692
H	-0.785308	-3.398580	-2.015343
H	2.535277	-1.981920	0.580062
H	4.154884	-2.282157	-0.035685
H	2.876118	-1.795320	-1.141160
H	-2.726855	-4.482631	0.188811
H	-4.110964	-3.570271	0.764621
H	-2.598585	-3.521449	1.662396
H	-2.352588	1.927758	-1.159930
H	-1.278576	3.145726	-1.835365
H	-3.085842	4.204192	-0.505449
H	-2.605138	3.297796	0.928487
H	-1.525699	4.526986	0.248601

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	C6	1.851395
S1	P3	2.067264
S2	C7	1.850840
S2	P3	2.082418
P3	O4	1.598042
P3	O5	1.485021
O4	C14	1.446184
C6	C10	1.516961
C6	H16	1.092766
C6	C8	1.525565
C7	C9	1.523801
C7	H17	1.093035
C7	C11	1.519089
C8	C12	1.518716
C8	H18	1.094220
C8	H19	1.094192
C9	H20	1.090733
C9	H21	1.093576
C9	C13	1.522191
C10	H24	1.090911
C10	H22	1.088512
C10	H23	1.092125
C11	H25	1.090660
C11	H26	1.089464
C11	H27	1.091538
C12	H28	1.090548
C12	H29	1.090607
C12	H30	1.091265
C13	H31	1.090207
C13	H33	1.091662
C13	H32	1.090607
C14	H35	1.089248
C14	H34	1.092760
C14	C15	1.507329
C15	H36	1.090592
C15	H37	1.089971
C15	H38	1.090166

Solvation input


CPCM Dielectric	-0.02089745Eh
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	-1683.32822261	Eh
Nuclear Repulsion	1574.88624850	Eh
Electronic Energy	-3258.21447112	Eh
One Electron Energy	-5447.56715743	Eh
Two Electron Energy	2189.35268632	Eh
Potential Energy	-3361.85746238	Eh
Kinetic Energy	1678.52923977	Eh
Virial Ratio	2.00285904
Dispersion correction	-0.018224136	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.78676	-1.87490	0.91186
y	-9.59226	9.33711	-0.25515
z	-5.97252	4.19593	-1.77659
μ [Debye]			5.11708

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.32822261	Eh
Final Single Point Energy	-1683.34644675
CPCM Dielectric	-0.02089745	Eh
Nuclear Repulsion	1574.8862485	Eh
Dispersion correction	-0.018224136	Eh

Report data

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