Phosalone_CONF235_water

Title:	Phosalone_CONF235_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381298
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_CONF235_water
Cl	4.760351	-2.115341	0.961117
S	-1.946090	1.336318	-1.052842
S	-1.934035	1.222464	2.380440
P	-2.250032	0.278059	0.732368
O	2.237155	0.718194	-2.507552
O	-1.369168	-1.053444	0.674979
O	-3.755989	-0.135580	0.398519
O	0.641181	2.071240	-3.352794
N	0.786201	1.595846	-1.093442
C	1.607303	0.755450	-0.354508
C	-0.410612	2.253345	-0.671357
C	2.514419	0.231106	-1.259774
C	1.149630	1.529897	-2.408178
C	1.658867	0.407346	0.977265
C	3.502523	-0.654059	-0.913314
C	2.648050	-0.491655	1.364015
C	3.544227	-1.002205	0.434319
C	-1.491703	-2.040840	-0.377862
C	-4.696859	-0.523484	1.426271
C	-0.228404	-2.108476	-1.196427
C	-4.331369	-1.821276	2.101731
H	-0.363306	2.467508	0.395619
H	-0.502769	3.204299	-1.191763
H	0.958939	0.799054	1.702994
H	4.197142	-1.054440	-1.638587
H	2.714118	-0.790403	2.400709
H	-1.682387	-2.987472	0.126362
H	-2.353659	-1.831309	-1.013264
H	-4.782798	0.288690	2.149917
H	-5.646882	-0.610904	0.903345
H	-0.302064	-2.954800	-1.879903
H	-0.087491	-1.212256	-1.799428
H	0.652169	-2.261396	-0.571988
H	-3.421229	-1.736301	2.695615
H	-5.138755	-2.098537	2.780043
H	-4.209459	-2.629549	1.380779

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	1.730764
S2	C11	1.828705
S2	P4	2.097443
S3	P4	1.925590
P4	O7	1.597016
P4	O6	1.597534
O5	C12	1.367874
O5	C13	1.360679
O6	C18	1.448599
O7	C19	1.446368
O8	C13	1.201612
N9	C10	1.387983
N9	C13	1.365636
N9	C11	1.429273
C10	C14	1.377481
C10	C12	1.384667
C11	H22	1.089285
C11	H23	1.087947
C12	C15	1.371095
C14	C16	1.391496
C14	H24	1.081673
C15	H25	1.081120
C15	C17	1.392501
C16	C17	1.388571
C16	H26	1.080902
C18	H28	1.091149
C18	H27	1.089364
C18	C20	1.506834
C19	H29	1.091181
C19	H30	1.087951
C19	C21	1.508010
C20	H31	1.090335
C20	H33	1.090283
C20	H32	1.089347
C21	H36	1.089926
C21	H35	1.090345
C21	H34	1.090080

Solvation input


CPCM Dielectric	-0.03220593Eh
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	-2420.15512514	Eh
Nuclear Repulsion	2462.88690508	Eh
Electronic Energy	-4883.04203022	Eh
One Electron Energy	-8230.86708718	Eh
Two Electron Energy	3347.82505696	Eh
Potential Energy	-4834.10272050	Eh
Kinetic Energy	2413.94759536	Eh
Virial Ratio	2.00257153
Dispersion correction	-0.022980886	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.87715	21.88195	-0.99520
y	-10.30275	8.81450	-1.48825
z	3.87415	-2.92662	0.94752
μ [Debye]			5.14870

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.15512514	Eh
Final Single Point Energy	-2420.17810602
CPCM Dielectric	-0.03220593	Eh
Nuclear Repulsion	2462.88690508	Eh
Dispersion correction	-0.022980886	Eh

Report data

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