Phosalone_CONF171_water

Title:	Phosalone_CONF171_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381309
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_CONF171_water
Cl	4.867679	-2.221547	0.376428
S	-1.913279	1.420887	-0.731164
S	-1.990417	0.625098	2.577675
P	-2.139508	-0.027805	0.774129
O	2.214912	1.219886	-2.371884
O	-1.124990	-1.216332	0.492978
O	-3.544375	-0.626986	0.304508
O	0.601500	2.713469	-2.875070
N	0.796358	1.767045	-0.771544
C	1.639026	0.796914	-0.244982
C	-0.400148	2.297070	-0.196265
C	2.524212	0.482530	-1.262194
C	1.130142	1.986614	-2.077319
C	1.737688	0.190304	0.989032
C	3.536789	-0.433040	-1.128839
C	2.749051	-0.750747	1.156489
C	3.622269	-1.047012	0.117931
C	-0.931138	-1.856595	-0.789112
C	-4.791937	0.021821	0.649928
C	-1.517064	-3.244812	-0.772820
C	-5.445763	-0.674028	1.814915
H	-0.328575	2.286792	0.890522
H	-0.526038	3.331858	-0.507363
H	1.059981	0.419037	1.799900
H	4.218027	-0.660007	-1.936904
H	2.851824	-1.251796	2.108697
H	-1.363381	-1.254425	-1.590334
H	0.147599	-1.883199	-0.943697
H	-4.623646	1.078556	0.868988
H	-5.409118	-0.035305	-0.244701
H	-1.307738	-3.728221	-1.727267
H	-1.074941	-3.856068	0.013615
H	-2.597914	-3.225917	-0.637013
H	-5.613178	-1.730413	1.605745
H	-4.846827	-0.586080	2.720522
H	-6.415132	-0.213379	2.006405

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	1.731300
S2	P4	2.101379
S2	C11	1.828491
S3	P4	1.923873
P4	O7	1.597878
P4	O6	1.587731
O5	C12	1.367762
O5	C13	1.360649
O6	C18	1.446122
O7	C19	1.447990
O8	C13	1.201743
N9	C10	1.388708
N9	C11	1.429510
N9	C13	1.365529
C10	C12	1.384598
C10	C14	1.378586
C11	H23	1.087849
C11	H22	1.089190
C12	C15	1.371628
C14	H24	1.081255
C14	C16	1.391572
C15	C17	1.392373
C15	H25	1.081003
C16	H26	1.080885
C16	C17	1.388843
C18	H27	1.091512
C18	C20	1.506891
C18	H28	1.090082
C19	H29	1.092244
C19	H30	1.088364
C19	C21	1.506283
C20	H33	1.089512
C20	H31	1.090170
C20	H32	1.089764
C21	H34	1.089830
C21	H35	1.089304
C21	H36	1.090203

Solvation input


CPCM Dielectric	-0.03152380Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2420.15477362	Eh
Nuclear Repulsion	2436.61434071	Eh
Electronic Energy	-4856.76911433	Eh
One Electron Energy	-8178.15731766	Eh
Two Electron Energy	3321.38820334	Eh
Potential Energy	-4834.09840070	Eh
Kinetic Energy	2413.94362708	Eh
Virial Ratio	2.00257303
Dispersion correction	-0.020981145	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.21356	27.32340	-0.89016
y	-7.81354	7.01319	-0.80035
z	2.89568	-2.60972	0.28596
μ [Debye]			3.12829

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.15477362	Eh
Final Single Point Energy	-2420.17575477
CPCM Dielectric	-0.0315238	Eh
Nuclear Repulsion	2436.61434071	Eh
Dispersion correction	-0.020981145	Eh

Report data

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