Phosalone_CONF248_water

Title:	Phosalone_CONF248_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381294
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_CONF248_water
Cl	5.600450	-2.078427	-0.383451
S	-1.153239	0.250968	-1.774983
S	-3.378123	1.763232	0.326001
P	-2.417977	0.154865	-0.115894
O	1.968038	1.032337	1.505332
O	-1.428028	-0.428234	0.995380
O	-3.290349	-1.125419	-0.511430
O	0.143997	2.347878	1.548728
N	0.924930	1.371093	-0.409106
C	1.983816	0.515814	-0.672089
C	-0.118937	1.692770	-1.331542
C	2.626091	0.326009	0.538542
C	0.904006	1.656650	0.927919
C	2.444777	-0.086632	-1.822338
C	3.741457	-0.457377	0.686879
C	3.574603	-0.892368	-1.707466
C	4.198988	-1.066215	-0.479670
C	-1.826125	-0.475878	2.387277
C	-4.627679	-1.028399	-1.053813
C	-0.738510	-1.178653	3.154899
C	-5.658517	-1.194261	0.031890
H	-0.737423	2.493290	-0.929309
H	0.310974	2.042777	-2.269245
H	1.965536	0.050169	-2.781541
H	4.228213	-0.592890	1.642255
H	3.965790	-1.383081	-2.587342
H	-1.972610	0.542626	2.749838
H	-2.773980	-1.010670	2.476867
H	-4.755224	-0.079067	-1.576614
H	-4.697290	-1.826883	-1.790786
H	0.210983	-0.648775	3.083818
H	-1.019019	-1.219274	4.207321
H	-0.596895	-2.201420	2.806801
H	-5.533449	-2.139897	0.559143
H	-5.613099	-0.380785	0.755284
H	-6.652085	-1.189850	-0.417044

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	1.731452
S2	P4	2.088390
S2	C11	1.828992
S3	P4	1.924577
P4	O6	1.598416
P4	O7	1.598940
O5	C12	1.366242
O5	C13	1.362107
O6	C18	1.448492
O7	C19	1.446390
O8	C13	1.200339
N9	C10	1.386327
N9	C11	1.429693
N9	C13	1.367339
C10	C12	1.383536
C10	C14	1.377860
C11	H23	1.089319
C11	H22	1.088645
C12	C15	1.371036
C14	H24	1.080952
C14	C16	1.392449
C15	H25	1.080758
C15	C17	1.393146
C16	H26	1.080744
C16	C17	1.388367
C18	H27	1.090990
C18	H28	1.091997
C18	C20	1.505338
C19	C21	1.506283
C19	H30	1.088830
C19	H29	1.091247
C20	H33	1.089623
C20	H32	1.089921
C20	H31	1.089661
C21	H34	1.089892
C21	H36	1.090293
C21	H35	1.089543

Solvation input


CPCM Dielectric	-0.03454597Eh
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	-2420.15549328	Eh
Nuclear Repulsion	2427.01976839	Eh
Electronic Energy	-4847.17526167	Eh
One Electron Energy	-8160.58214127	Eh
Two Electron Energy	3313.40687960	Eh
Potential Energy	-4834.10848262	Eh
Kinetic Energy	2413.95298934	Eh
Virial Ratio	2.00256944
Dispersion correction	-0.020367034	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.59061	27.52695	-0.06366
y	-4.77898	3.51784	-1.26113
z	6.23621	-7.80123	-1.56502
μ [Debye]			5.11135

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.15549328	Eh
Final Single Point Energy	-2420.17586032
CPCM Dielectric	-0.03454597	Eh
Nuclear Repulsion	2427.01976839	Eh
Dispersion correction	-0.020367034	Eh

Report data

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