Phosalone_CONF481_water

Title:	Phosalone_CONF481_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381254
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_CONF481_water
Cl	4.939910	-1.910445	-0.746747
S	-2.168374	1.515096	0.350349
S	-3.736348	-1.245603	1.115106
P	-2.189422	-0.568927	0.195332
O	2.213910	2.028796	1.124725
O	-0.753411	-1.076600	0.673444
O	-2.015658	-0.933597	-1.348341
O	0.484431	3.456818	1.375396
N	0.504330	1.816394	-0.255140
C	1.409881	0.817441	-0.583489
C	-0.813045	2.015653	-0.775957
C	2.472303	0.976132	0.289834
C	0.991707	2.532365	0.799150
C	1.424747	-0.175567	-1.538650
C	3.583075	0.170607	0.285005
C	2.535601	-1.012220	-1.570712
C	3.582850	-0.837275	-0.674891
C	-0.324508	-0.903079	2.041841
C	-3.146232	-1.164748	-2.217136
C	-0.450910	-2.193526	2.810079
C	-3.912867	0.093666	-2.538148
H	-0.983956	3.076838	-0.953007
H	-0.905708	1.507178	-1.731713
H	0.611813	-0.316234	-2.236570
H	4.397997	0.309440	0.981553
H	2.576985	-1.806832	-2.302260
H	0.714620	-0.580456	1.986478
H	-0.889783	-0.102005	2.524115
H	-2.710199	-1.594195	-3.116672
H	-3.795904	-1.915402	-1.764428
H	0.116486	-2.995670	2.338642
H	-0.052417	-2.048567	3.814559
H	-1.490566	-2.505729	2.901917
H	-4.666917	-0.143669	-3.288940
H	-4.431410	0.494376	-1.667474
H	-3.265544	0.868848	-2.948696

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	1.731609
S2	C11	1.831950
S2	P4	2.089886
S3	P4	1.922721
P4	O6	1.596387
P4	O7	1.595652
O5	C13	1.361382
O5	C12	1.368178
O6	C18	1.444499
O7	C19	1.444449
O8	C13	1.201666
N9	C13	1.364433
N9	C10	1.387711
N9	C11	1.430535
C10	C14	1.377904
C10	C12	1.384419
C11	H22	1.089344
C11	H23	1.086555
C12	C15	1.372118
C14	H24	1.080621
C14	C16	1.391047
C15	H25	1.080996
C15	C17	1.391843
C16	C17	1.389184
C16	H26	1.080872
C18	H27	1.089467
C18	C20	1.507123
C18	H28	1.092631
C19	H29	1.087986
C19	H30	1.091100
C19	C21	1.508106
C20	H33	1.089399
C20	H31	1.089783
C20	H32	1.090316
C21	H34	1.090233
C21	H36	1.090176
C21	H35	1.089738

Solvation input


CPCM Dielectric	-0.03746358Eh
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	-2420.15528537	Eh
Nuclear Repulsion	2475.34804351	Eh
Electronic Energy	-4895.50332888	Eh
One Electron Energy	-8255.45165413	Eh
Two Electron Energy	3359.94832525	Eh
Potential Energy	-4834.10570274	Eh
Kinetic Energy	2413.95041737	Eh
Virial Ratio	2.00257042
Dispersion correction	-0.022457894	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.27775	18.70308	0.42533
y	-4.15811	3.59392	-0.56419
z	-4.39638	1.83018	-2.56620
μ [Debye]			6.76549

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.15528537	Eh
Final Single Point Energy	-2420.17774326
CPCM Dielectric	-0.03746358	Eh
Nuclear Repulsion	2475.34804351	Eh
Dispersion correction	-0.022457894	Eh

Report data

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