Phosalone_CONF56_octanol

Title:	Phosalone_CONF56_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381351
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_CONF56_octanol
Cl	4.900680	-2.215329	0.234170
S	-2.005173	1.309137	-0.584604
S	-1.833936	0.302420	2.670942
P	-2.137412	-0.223282	0.844991
O	2.156564	1.329112	-2.271063
O	-1.127228	-1.365683	0.391235
O	-3.567384	-0.819367	0.456330
O	0.493227	2.788500	-2.692959
N	0.704067	1.708673	-0.657939
C	1.592847	0.756376	-0.179256
C	-0.492227	2.189612	-0.046643
C	2.490539	0.540137	-1.211995
C	1.042075	2.030405	-1.943113
C	1.715867	0.075945	1.013551
C	3.526248	-0.356149	-1.139970
C	2.756472	-0.842050	1.120443
C	3.630990	-1.050522	0.062179
C	-1.235298	-2.079050	-0.860011
C	-4.783463	-0.520645	1.172765
C	0.132149	-2.574315	-1.249339
C	-5.337846	0.838285	0.830887
H	-0.407353	2.141169	1.038323
H	-0.646490	3.232232	-0.318483
H	1.032483	0.225130	1.838231
H	4.209138	-0.513939	-1.963189
H	2.875528	-1.398761	2.039562
H	-1.929503	-2.908723	-0.719580
H	-1.638628	-1.426217	-1.638423
H	-5.474689	-1.309173	0.878754
H	-4.602537	-0.615807	2.244978
H	0.046336	-3.168616	-2.159868
H	0.815310	-1.750662	-1.454189
H	0.568313	-3.209791	-0.478188
H	-6.303490	0.956045	1.324720
H	-4.692298	1.646392	1.175832
H	-5.497155	0.951336	-0.241792

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	1.731609
S2	C11	1.831296
S2	P4	2.099890
S3	P4	1.924203
P4	O7	1.597246
P4	O6	1.591052
O5	C12	1.362221
O5	C13	1.357000
O6	C18	1.444364
O7	C19	1.442693
O8	C13	1.199254
N9	C10	1.387781
N9	C13	1.367272
N9	C11	1.426921
C10	C14	1.378734
C10	C12	1.385338
C11	H23	1.088462
C11	H22	1.089358
C12	C15	1.371572
C14	H24	1.081373
C14	C16	1.391761
C15	C17	1.392224
C15	H25	1.081169
C16	C17	1.388584
C16	H26	1.081148
C18	H28	1.093065
C18	H27	1.090871
C18	C20	1.505581
C19	H30	1.091527
C19	H29	1.089042
C19	C21	1.506954
C20	H31	1.090697
C20	H32	1.089531
C20	H33	1.090295
C21	H35	1.090301
C21	H34	1.090966
C21	H36	1.090321

Solvation input


CPCM Dielectric	-0.02581821Eh
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	-2420.16459570	Eh
Nuclear Repulsion	2456.82023366	Eh
Electronic Energy	-4876.98482936	Eh
One Electron Energy	-8218.83523921	Eh
Two Electron Energy	3341.85040984	Eh
Potential Energy	-4834.13226622	Eh
Kinetic Energy	2413.96767051	Eh
Virial Ratio	2.00256711
Dispersion correction	-0.022104728	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.89978	23.75696	-1.14282
y	-3.60564	2.68634	-0.91930
z	0.31832	0.08109	0.39941
μ [Debye]			3.86378

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.1645957	Eh
Final Single Point Energy	-2420.18670043
CPCM Dielectric	-0.02581821	Eh
Nuclear Repulsion	2456.82023366	Eh
Dispersion correction	-0.022104728	Eh

Report data

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