Phosalone_CONF486_octanol

Title:	Phosalone_CONF486_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381358
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H15ClNO4PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Phosalone_CONF486_octanol
Cl	5.075695	-0.356304	-1.878156
S	-2.214661	0.722458	1.294753
S	-3.905752	-0.862425	-1.019516
P	-2.200762	-0.798243	-0.136944
O	1.769575	2.730226	0.558694
O	-1.677281	-2.123658	0.583650
O	-0.895885	-0.548710	-1.020411
O	-0.004055	3.347407	1.806522
N	0.505485	1.129486	1.394082
C	1.510672	0.506681	0.670135
C	-0.580008	0.529659	2.104012
C	2.287048	1.534565	0.159638
C	0.667015	2.484488	1.313600
C	1.825858	-0.809728	0.410086
C	3.393888	1.327907	-0.624814
C	2.941633	-1.054121	-0.384412
C	3.699343	-0.004291	-0.887939
C	-2.567483	-3.098866	1.162426
C	-0.824544	0.550874	-1.949474
C	-3.214615	-2.625835	2.440580
C	-1.002331	0.054787	-3.362261
H	-0.364088	-0.521276	2.278743
H	-0.693145	1.006924	3.077200
H	1.236601	-1.631668	0.791298
H	3.983516	2.146947	-1.013139
H	3.213406	-2.075232	-0.613553
H	-3.319051	-3.382965	0.423363
H	-1.935206	-3.966243	1.346507
H	-1.564911	1.316607	-1.703890
H	0.161721	0.994870	-1.811794
H	-3.916318	-1.808917	2.271792
H	-3.775524	-3.455757	2.872967
H	-2.475005	-2.306075	3.175666
H	-1.994063	-0.370367	-3.515898
H	-0.882014	0.889081	-4.054385
H	-0.255553	-0.698526	-3.615095

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C17	1.731701
S2	C11	1.834165
S2	P4	2.088655
S3	P4	1.920949
P4	O7	1.595458
P4	O6	1.596876
O5	C13	1.358642
O5	C12	1.362582
O6	C18	1.441691
O7	C19	1.441295
O8	C13	1.199140
N9	C11	1.429016
N9	C10	1.386501
N9	C13	1.366967
C10	C12	1.385609
C10	C14	1.378369
C11	H22	1.087022
C11	H23	1.089806
C12	C15	1.372285
C14	C16	1.391369
C14	H24	1.080801
C15	H25	1.081334
C15	C17	1.391865
C16	C17	1.389175
C16	H26	1.081219
C18	H28	1.089038
C18	H27	1.091687
C18	C20	1.508713
C19	H29	1.093070
C19	C21	1.507872
C19	H30	1.090324
C20	H33	1.090697
C20	H31	1.090060
C20	H32	1.091031
C21	H35	1.090669
C21	H34	1.089905
C21	H36	1.090451

Solvation input


CPCM Dielectric	-0.03032859Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2420.16448523	Eh
Nuclear Repulsion	2463.03882816	Eh
Electronic Energy	-4883.20331339	Eh
One Electron Energy	-8230.75697718	Eh
Two Electron Energy	3347.55366379	Eh
Potential Energy	-4834.12753323	Eh
Kinetic Energy	2413.96304800	Eh
Virial Ratio	2.00256899
Dispersion correction	-0.022162737	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.31167	17.35285	1.04118
y	-11.98631	9.87692	-2.10939
z	2.55733	-1.68638	0.87095
μ [Debye]			6.37588

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.16448523	Eh
Final Single Point Energy	-2420.18664797
CPCM Dielectric	-0.03032859	Eh
Nuclear Repulsion	2463.03882816	Eh
Dispersion correction	-0.022162737	Eh

Report data

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