Phosalone_CONF250_octanol

Title:	Phosalone_CONF250_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381391
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_CONF250_octanol
Cl	5.012587	-2.068577	0.429471
S	-1.959549	1.186656	-0.624820
S	-1.695547	0.529432	2.713683
P	-2.061640	-0.186120	0.962656
O	2.164314	1.167119	-2.367646
O	-1.129762	-1.427724	0.629458
O	-3.527962	-0.770117	0.716672
O	0.466410	2.552566	-2.897296
N	0.725046	1.669849	-0.773758
C	1.629482	0.770237	-0.227279
C	-0.477935	2.173040	-0.193484
C	2.523300	0.481794	-1.246328
C	1.039870	1.878185	-2.089325
C	1.766271	0.191877	1.016711
C	3.583105	-0.376712	-1.099387
C	2.828286	-0.689554	1.196806
C	3.709168	-0.961300	0.158663
C	-0.802170	-1.940027	-0.679029
C	-4.711247	0.007343	0.995665
C	-1.946503	-2.663932	-1.343938
C	-5.845627	-0.936148	1.294681
H	-0.381337	2.231583	0.890364
H	-0.670531	3.177615	-0.564915
H	1.081703	0.397612	1.828478
H	4.269842	-0.585857	-1.908082
H	2.961643	-1.165881	2.158322
H	-0.436607	-1.126372	-1.309107
H	0.032155	-2.615920	-0.498345
H	-4.527276	0.671935	1.843104
H	-4.934540	0.624462	0.123502
H	-2.369456	-3.431057	-0.695186
H	-2.743063	-1.989841	-1.657594
H	-1.566704	-3.158270	-2.238942
H	-5.646577	-1.531915	2.185564
H	-6.750552	-0.355309	1.474888
H	-6.042315	-1.608255	0.458968

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	1.731560
S2	C11	1.831443
S2	P4	2.101194
S3	P4	1.926690
P4	O7	1.597392
P4	O6	1.587765
O5	C12	1.362313
O5	C13	1.359210
O6	C18	1.442882
O7	C19	1.443068
O8	C13	1.198525
N9	C11	1.427264
N9	C10	1.387784
N9	C13	1.368662
C10	C14	1.378667
C10	C12	1.385847
C11	H22	1.089718
C11	H23	1.088221
C12	C15	1.371791
C14	H24	1.081631
C14	C16	1.391844
C15	C17	1.392955
C15	H25	1.081359
C16	C17	1.388359
C16	H26	1.081288
C18	C20	1.508523
C18	H27	1.092094
C18	H28	1.088842
C19	H29	1.092557
C19	H30	1.091496
C19	C21	1.505458
C20	H33	1.090711
C20	H32	1.089627
C20	H31	1.090068
C21	H34	1.090060
C21	H36	1.090335
C21	H35	1.090293

Solvation input


CPCM Dielectric	-0.02661069Eh
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	-2420.16364774	Eh
Nuclear Repulsion	2437.58636190	Eh
Electronic Energy	-4857.75000965	Eh
One Electron Energy	-8180.02030969	Eh
Two Electron Energy	3322.27030004	Eh
Potential Energy	-4834.11680167	Eh
Kinetic Energy	2413.95315393	Eh
Virial Ratio	2.00257275
Dispersion correction	-0.021082660	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.36616	29.44719	-0.91897
y	-6.51689	5.96058	-0.55631
z	-0.04722	0.11003	0.06281
μ [Debye]			2.73514

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.16364774	Eh
Final Single Point Energy	-2420.1847304
CPCM Dielectric	-0.02661069	Eh
Nuclear Repulsion	2437.5863619	Eh
Dispersion correction	-0.021082660	Eh

Report data

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