Phosalone_CONF310_water

Title:	Phosalone_CONF310_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381279
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_CONF310_water
Cl	5.459199	-0.099876	-2.543152
S	-0.584225	-1.384239	1.484095
S	-3.302964	0.587877	2.179961
P	-2.371183	-0.476658	0.878232
O	1.442628	2.317749	-0.427977
O	-3.224662	-1.750103	0.430998
O	-1.898282	0.281674	-0.452007
O	-0.286334	2.699747	0.960811
N	1.030913	0.792957	1.112437
C	2.114194	0.337525	0.376283
C	0.342541	0.056291	2.124077
C	2.356314	1.311086	-0.577484
C	0.615172	1.991255	0.603785
C	2.901920	-0.790972	0.453462
C	3.368594	1.231294	-1.499028
C	3.939941	-0.904586	-0.467933
C	4.157686	0.085921	-1.416383
C	-2.785917	-2.692313	-0.579896
C	-2.688235	1.329587	-1.058259
C	-4.005374	-3.282161	-1.236370
C	-3.948561	0.806042	-1.700328
H	1.060616	-0.355138	2.832397
H	-0.326135	0.716646	2.673584
H	2.741202	-1.561724	1.194282
H	3.540765	2.003285	-2.235511
H	4.579712	-1.775238	-0.437725
H	-2.155131	-2.193953	-1.317443
H	-2.193567	-3.467128	-0.089963
H	-2.916160	2.088469	-0.308105
H	-2.026145	1.772909	-1.799353
H	-3.687274	-4.016598	-1.976474
H	-4.644619	-3.790510	-0.515462
H	-4.590899	-2.519691	-1.749919
H	-4.434255	1.625650	-2.232708
H	-3.736108	0.017522	-2.423671
H	-4.659438	0.429930	-0.964470

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	1.731492
S2	C11	1.828551
S2	P4	2.093798
S3	P4	1.922485
P4	O6	1.596905
P4	O7	1.602572
O5	C13	1.362283
O5	C12	1.367679
O6	C18	1.449884
O7	C19	1.445576
O8	C13	1.200892
N9	C10	1.386665
N9	C13	1.366560
N9	C11	1.428268
C10	C12	1.384238
C10	C14	1.378396
C11	H22	1.089322
C11	H23	1.088648
C12	C15	1.371248
C14	H24	1.081066
C14	C16	1.392611
C15	H25	1.080750
C15	C17	1.393333
C16	H26	1.080858
C16	C17	1.388551
C18	H28	1.091445
C18	H27	1.090976
C18	C20	1.505309
C19	H30	1.088172
C19	C21	1.508235
C19	H29	1.091138
C20	H31	1.090110
C20	H33	1.089923
C20	H32	1.089386
C21	H35	1.090929
C21	H36	1.090089
C21	H34	1.091368

Solvation input


CPCM Dielectric	-0.03854351Eh
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	-2420.15556097	Eh
Nuclear Repulsion	2414.23063118	Eh
Electronic Energy	-4834.38619215	Eh
One Electron Energy	-8134.45182284	Eh
Two Electron Energy	3300.06563070	Eh
Potential Energy	-4834.07922835	Eh
Kinetic Energy	2413.92366738	Eh
Virial Ratio	2.00258164
Dispersion correction	-0.020276899	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.12476	28.50024	1.37547
y	-9.91919	7.76022	-2.15897
z	-6.52794	5.22937	-1.29857
μ [Debye]			7.29606

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.15556097	Eh
Final Single Point Energy	-2420.17583787
CPCM Dielectric	-0.03854351	Eh
Nuclear Repulsion	2414.23063118	Eh
Dispersion correction	-0.020276899	Eh

Report data

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