Phosalone_CONF298_water

Title:	Phosalone_CONF298_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381285
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_CONF298_water
Cl	4.868841	0.920787	-2.736871
S	-0.710941	-1.791524	0.898807
S	-3.407303	0.110609	1.800104
P	-2.337396	-0.577689	0.362866
O	1.283431	2.375395	0.650387
O	-3.033241	-1.568126	-0.680551
O	-1.749255	0.586993	-0.556587
O	-0.330608	2.190232	2.208279
N	0.879700	0.358416	1.449821
C	1.870365	0.220544	0.489531
C	0.180915	-0.720201	2.079299
C	2.104360	1.494807	0.003960
C	0.501552	1.671379	1.516167
C	2.564511	-0.864888	0.000244
C	3.012495	1.770173	-0.985815
C	3.495838	-0.620960	-1.005460
C	3.705136	0.667218	-1.480206
C	-4.187569	-2.375111	-0.357879
C	-0.995036	0.335210	-1.767244
C	-3.831861	-3.579511	0.476276
C	-0.700927	1.658037	-2.423363
H	0.886616	-1.379365	2.584974
H	-0.504622	-0.326411	2.827284
H	2.406691	-1.869373	0.366578
H	3.174457	2.771933	-1.357682
H	4.057848	-1.447427	-1.416904
H	-4.931702	-1.754522	0.143231
H	-4.591286	-2.673659	-1.323364
H	-0.072753	-0.192105	-1.514873
H	-1.578856	-0.300026	-2.434583
H	-3.064621	-4.187623	-0.002124
H	-3.489311	-3.302121	1.473230
H	-4.722076	-4.197666	0.594763
H	-1.615976	2.171626	-2.717637
H	-0.124054	2.316777	-1.775974
H	-0.115056	1.477471	-3.324452

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	1.731391
S2	P4	2.099044
S2	C11	1.826664
S3	P4	1.919403
P4	O7	1.596179
P4	O6	1.598088
O5	C12	1.366465
O5	C13	1.362552
O6	C18	1.444927
O7	C19	1.448424
O8	C13	1.200299
N9	C13	1.367944
N9	C11	1.431069
N9	C10	1.386572
C10	C14	1.378188
C10	C12	1.383575
C11	H22	1.090054
C11	H23	1.088353
C12	C15	1.371200
C14	H24	1.080786
C14	C16	1.392233
C15	C17	1.393084
C15	H25	1.080759
C16	H26	1.080828
C16	C17	1.388738
C18	H27	1.090860
C18	H28	1.088246
C18	C20	1.507621
C19	C21	1.505611
C19	H30	1.090739
C19	H29	1.091952
C20	H32	1.090047
C20	H33	1.090247
C20	H31	1.089644
C21	H35	1.088960
C21	H34	1.089810
C21	H36	1.089867

Solvation input


CPCM Dielectric	-0.04059419Eh
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	-2420.15522437	Eh
Nuclear Repulsion	2471.86428955	Eh
Electronic Energy	-4892.01951392	Eh
One Electron Energy	-8249.37383965	Eh
Two Electron Energy	3357.35432573	Eh
Potential Energy	-4834.10161023	Eh
Kinetic Energy	2413.94638585	Eh
Virial Ratio	2.00257207
Dispersion correction	-0.022447235	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.70212	19.08390	1.38179
y	-12.90829	10.00056	-2.90773
z	-4.00870	2.48392	-1.52478
μ [Debye]			9.05435

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.15522437	Eh
Final Single Point Energy	-2420.17767161
CPCM Dielectric	-0.04059419	Eh
Nuclear Repulsion	2471.86428955	Eh
Dispersion correction	-0.022447235	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License