Cadusafos_CONF479_octanol

Title:	Cadusafos_CONF479_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387010
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_CONF479_octanol
S	1.614986	1.319832	-0.685328
S	-0.445178	-1.312661	-0.786363
P	-0.192798	0.581918	0.033476
O	-1.202867	1.464311	-0.844015
O	-0.386529	0.634382	1.508119
C	2.890850	0.755617	0.530789
C	-1.250267	-2.259263	0.587034
C	2.901935	-0.748278	0.768902
C	-2.753824	-2.369867	0.385610
C	2.825847	1.567502	1.811320
C	-0.571659	-3.618161	0.642825
C	3.234773	-1.576456	-0.458772
C	-3.498302	-1.046640	0.368840
C	-1.517150	2.826483	-0.475792
C	-2.945120	3.107452	-0.866412
H	3.805936	1.025815	-0.005460
H	-1.039196	-1.713690	1.506967
H	1.953071	-1.067583	1.206611
H	3.656897	-0.933380	1.539146
H	-2.959181	-2.927511	-0.532598
H	-3.132393	-2.985643	1.207927
H	2.843086	2.637662	1.607539
H	3.694471	1.333637	2.430226
H	1.932709	1.344903	2.391573
H	-0.706988	-4.181035	-0.282135
H	-1.005618	-4.206513	1.453655
H	0.497073	-3.526326	0.833308
H	4.220657	-1.318527	-0.849715
H	2.509366	-1.433211	-1.258591
H	3.246765	-2.639408	-0.214935
H	-4.575655	-1.216472	0.356120
H	-3.254498	-0.456365	-0.514403
H	-3.270752	-0.445098	1.250853
H	-0.827697	3.492772	-0.997502
H	-1.378389	2.971443	0.597069
H	-3.638240	2.451386	-0.339293
H	-3.193960	4.135877	-0.603539
H	-3.100587	2.991043	-1.938754

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	2.080692
S1	C6	1.850705
S2	P3	2.079726
S2	C7	1.852146
P3	O5	1.488239
P3	O4	1.602762
O4	C14	1.445640
C6	H16	1.094510
C6	C10	1.517611
C6	C8	1.522669
C7	C11	1.519943
C7	C9	1.521016
C7	H17	1.090173
C8	H19	1.094306
C8	H18	1.092652
C8	C12	1.517842
C9	H21	1.094852
C9	H20	1.093730
C9	C13	1.518374
C10	H22	1.089526
C10	H23	1.091900
C10	H24	1.088090
C11	H27	1.089452
C11	H26	1.091753
C11	H25	1.091188
C12	H30	1.090627
C12	H28	1.091481
C12	H29	1.089241
C13	H32	1.089946
C13	H31	1.090731
C13	H33	1.091595
C14	H35	1.091466
C14	C15	1.506860
C14	H34	1.091544
C15	H37	1.090267
C15	H38	1.089788
C15	H36	1.090272

Solvation input


CPCM Dielectric	-0.01787451Eh
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	-1683.32523626	Eh
Nuclear Repulsion	1594.56225388	Eh
Electronic Energy	-3277.88749014	Eh
One Electron Energy	-5487.37461717	Eh
Two Electron Energy	2209.48712703	Eh
Potential Energy	-3361.85439288	Eh
Kinetic Energy	1678.52915661	Eh
Virial Ratio	2.00285731
Dispersion correction	-0.019189693	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.93100	3.21321	0.28222
y	-7.10496	6.90844	-0.19652
z	7.32952	-7.20000	0.12952
μ [Debye]			0.93406

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.32523626	Eh
Final Single Point Energy	-1683.34442596
CPCM Dielectric	-0.01787451	Eh
Nuclear Repulsion	1594.56225388	Eh
Dispersion correction	-0.019189693	Eh

Report data

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