Phosalone_CONF381_water

Title:	Phosalone_CONF381_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381276
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_CONF381_water
Cl	5.829844	-1.247741	-0.309480
S	-0.892194	0.597684	1.609040
S	-3.156638	-1.733571	1.740042
P	-2.498371	-0.306213	0.630772
O	1.480860	0.543861	-2.394933
O	-2.013007	-0.649697	-0.846064
O	-3.498786	0.873362	0.239689
O	-0.561961	1.490831	-2.504619
N	0.642332	1.357214	-0.522843
C	1.875834	0.810626	-0.207261
C	-0.300974	1.865405	0.424164
C	2.382247	0.310656	-1.394050
C	0.394998	1.170108	-1.853517
C	2.581422	0.697912	0.971197
C	3.593018	-0.327194	-1.486020
C	3.814672	0.054910	0.913446
C	4.297028	-0.443470	-0.289385
C	-1.619458	-1.976761	-1.253844
C	-4.202755	1.621063	1.257113
C	-0.296469	-2.409809	-0.673706
C	-5.620752	1.130288	1.405019
H	0.173334	2.628761	1.039975
H	-1.132529	2.332975	-0.097736
H	2.211461	1.087104	1.909639
H	3.971017	-0.716920	-2.420718
H	4.396076	-0.056584	1.817879
H	-2.411023	-2.678849	-0.988129
H	-1.568970	-1.921738	-2.339466
H	-3.670014	1.568382	2.209502
H	-4.177229	2.658189	0.926741
H	0.510126	-1.728385	-0.938340
H	-0.333871	-2.502362	0.411504
H	-0.045752	-3.389920	-1.080174
H	-6.165639	1.188462	0.463045
H	-5.654946	0.104078	1.768557
H	-6.137601	1.760690	2.129041

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	1.731121
S2	C11	1.833191
S2	P4	2.086586
S3	P4	1.923836
P4	O7	1.595360
P4	O6	1.592044
O5	C12	1.366986
O5	C13	1.365435
O6	C18	1.443005
O7	C19	1.445607
O8	C13	1.201069
N9	C11	1.430002
N9	C10	1.385596
N9	C13	1.366337
C10	C14	1.378159
C10	C12	1.383796
C11	H22	1.089451
C11	H23	1.087421
C12	C15	1.371597
C14	C16	1.392010
C14	H24	1.081210
C15	H25	1.080939
C15	C17	1.393228
C16	H26	1.080954
C16	C17	1.388471
C18	H28	1.088187
C18	H27	1.090920
C18	C20	1.508108
C19	C21	1.507797
C19	H29	1.092535
C19	H30	1.088773
C20	H31	1.088561
C20	H33	1.090272
C20	H32	1.089792
C21	H36	1.090297
C21	H34	1.089771
C21	H35	1.089236

Solvation input


CPCM Dielectric	-0.03827816Eh
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	-2420.15544721	Eh
Nuclear Repulsion	2438.07426723	Eh
Electronic Energy	-4858.22971444	Eh
One Electron Energy	-8181.73069274	Eh
Two Electron Energy	3323.50097830	Eh
Potential Energy	-4834.10439471	Eh
Kinetic Energy	2413.94894750	Eh
Virial Ratio	2.00257110
Dispersion correction	-0.021546316	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.26183	25.13886	0.87703
y	2.48302	-1.11225	1.37076
z	4.21313	-3.07165	1.14148
μ [Debye]			5.05246

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.15544721	Eh
Final Single Point Energy	-2420.17699352
CPCM Dielectric	-0.03827816	Eh
Nuclear Repulsion	2438.07426723	Eh
Dispersion correction	-0.021546316	Eh

Report data

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