Phosalone_CONF301_water

Title:	Phosalone_CONF301_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381282
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_CONF301_water
Cl	4.844750	0.770952	-2.888387
S	-0.690910	-1.729163	1.003825
S	-3.290511	0.294056	1.931164
P	-2.283703	-0.462639	0.483441
O	1.427294	2.383167	0.600720
O	-3.039969	-1.445459	-0.523962
O	-1.671135	0.664089	-0.464142
O	-0.120790	2.269760	2.234674
N	0.980548	0.388658	1.432084
C	1.925457	0.207323	0.434770
C	0.281789	-0.656667	2.115424
C	2.192291	1.468541	-0.066066
C	0.658529	1.715933	1.508536
C	2.558200	-0.906973	-0.070941
C	3.078474	1.701688	-1.086078
C	3.465735	-0.706318	-1.107492
C	3.711225	0.570102	-1.595966
C	-4.217410	-2.201026	-0.162499
C	-0.980446	0.376391	-1.704423
C	-3.886003	-3.412925	0.672280
C	-1.881863	0.608422	-2.890616
H	0.990953	-1.325241	2.603505
H	-0.357885	-0.229728	2.885042
H	2.372310	-1.902236	0.307927
H	3.269116	2.695053	-1.468601
H	3.980674	-1.556666	-1.532216
H	-4.922068	-1.546815	0.354608
H	-4.662786	-2.489371	-1.112600
H	-0.129384	1.054732	-1.729127
H	-0.585331	-0.641775	-1.700010
H	-3.159053	-4.056731	0.176729
H	-3.501597	-3.141025	1.655884
H	-4.796628	-3.992683	0.825344
H	-2.262880	1.629185	-2.909698
H	-1.306311	0.451777	-3.803122
H	-2.725743	-0.080297	-2.908318

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	1.730772
S2	P4	2.100446
S2	C11	1.825389
S3	P4	1.918893
P4	O7	1.594575
P4	O6	1.597728
O5	C12	1.366150
O5	C13	1.363939
O6	C18	1.444958
O7	C19	1.448488
O8	C13	1.200558
N9	C10	1.385774
N9	C11	1.431056
N9	C13	1.367918
C10	C14	1.377593
C10	C12	1.383007
C11	H23	1.088013
C11	H22	1.090013
C12	C15	1.371168
C14	C16	1.392236
C14	H24	1.081039
C15	C17	1.393143
C15	H25	1.081408
C16	C17	1.388568
C16	H26	1.081039
C18	H27	1.091758
C18	H28	1.088207
C18	C20	1.508438
C19	H30	1.092153
C19	C21	1.507795
C19	H29	1.088606
C20	H32	1.090493
C20	H33	1.090315
C20	H31	1.090190
C21	H35	1.090167
C21	H34	1.089723
C21	H36	1.089395

Solvation input


CPCM Dielectric	-0.04064536Eh
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	-2420.15415611	Eh
Nuclear Repulsion	2462.54646564	Eh
Electronic Energy	-4882.70062175	Eh
One Electron Energy	-8230.75179586	Eh
Two Electron Energy	3348.05117411	Eh
Potential Energy	-4834.09813295	Eh
Kinetic Energy	2413.94397683	Eh
Virial Ratio	2.00257263
Dispersion correction	-0.021808003	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.01270	22.17621	1.16350
y	-14.85479	11.83078	-3.02401
z	-4.45527	2.86892	-1.58635
μ [Debye]			9.16983

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.15415611	Eh
Final Single Point Energy	-2420.17596412
CPCM Dielectric	-0.04064536	Eh
Nuclear Repulsion	2462.54646564	Eh
Dispersion correction	-0.021808003	Eh

Report data

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