Phosalone_CONF185_octanol

Title:	Phosalone_CONF185_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381405
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_CONF185_octanol
Cl	4.970817	-2.087166	0.492754
S	-1.991347	1.533130	-0.542200
S	-1.563570	0.592866	2.721086
P	-1.962456	0.031018	0.925046
O	1.952628	0.799144	-2.501497
O	-0.955395	-1.094183	0.432523
O	-3.396582	-0.616647	0.652872
O	0.287016	2.204967	-3.075511
N	0.719344	1.634074	-0.876586
C	1.641534	0.784315	-0.283073
C	-0.369407	2.326721	-0.261480
C	2.404409	0.282882	-1.324662
C	0.904618	1.620134	-2.230540
C	1.892629	0.410470	1.019112
C	3.441565	-0.597347	-1.145616
C	2.935661	-0.484163	1.235640
C	3.685688	-0.971058	0.173104
C	-0.965474	-1.707464	-0.875169
C	-4.628535	-0.038537	1.135367
C	-1.603138	-3.072793	-0.829223
C	-5.628921	-1.144802	1.340510
H	-0.184459	2.432301	0.806460
H	-0.458823	3.326809	-0.682904
H	1.304200	0.777975	1.848343
H	4.024975	-0.975448	-1.973841
H	3.155398	-0.802560	2.244911
H	-1.464732	-1.060692	-1.600046
H	0.082532	-1.778117	-1.166437
H	-4.443938	0.496591	2.069333
H	-4.985108	0.681190	0.395963
H	-1.493981	-3.545584	-1.806573
H	-1.118293	-3.715836	-0.094290
H	-2.667536	-3.022907	-0.601607
H	-5.825912	-1.688788	0.416413
H	-5.293058	-1.851848	2.099288
H	-6.571338	-0.713252	1.679119

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	1.731886
S2	P4	2.099997
S2	C11	1.827370
S3	P4	1.923680
P4	O7	1.596955
P4	O6	1.588341
O5	C13	1.358590
O5	C12	1.362194
O6	C18	1.444394
O7	C19	1.443856
O8	C13	1.198932
N9	C10	1.387365
N9	C13	1.366643
N9	C11	1.429508
C10	C14	1.377859
C10	C12	1.385035
C11	H23	1.088930
C11	H22	1.088967
C12	C15	1.372062
C14	H24	1.081172
C14	C16	1.391103
C15	C17	1.392221
C15	H25	1.081334
C16	C17	1.388737
C16	H26	1.080874
C18	H27	1.092254
C18	C20	1.507597
C18	H28	1.090021
C19	H29	1.092122
C19	H30	1.091728
C19	C21	1.505549
C20	H32	1.090278
C20	H31	1.091173
C20	H33	1.089606
C21	H35	1.090166
C21	H34	1.090267
C21	H36	1.090432

Solvation input


CPCM Dielectric	-0.02732168Eh
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	-2420.16448999	Eh
Nuclear Repulsion	2448.75568123	Eh
Electronic Energy	-4868.92017122	Eh
One Electron Energy	-8202.62820952	Eh
Two Electron Energy	3333.70803830	Eh
Potential Energy	-4834.12658016	Eh
Kinetic Energy	2413.96209016	Eh
Virial Ratio	2.00256939
Dispersion correction	-0.021299215	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.05602	28.08352	-0.97250
y	-7.86522	7.47976	-0.38546
z	1.43540	-1.17745	0.25795
μ [Debye]			2.73863

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.16448999	Eh
Final Single Point Energy	-2420.18578921
CPCM Dielectric	-0.02732168	Eh
Nuclear Repulsion	2448.75568123	Eh
Dispersion correction	-0.021299215	Eh

Report data

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