Phosalone_CONF280_water

Title:	Phosalone_CONF280_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381289
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_CONF280_water
Cl	4.648205	-0.834752	-1.869389
S	-2.306147	0.687856	1.725251
S	-3.814901	-0.670566	-0.885250
P	-2.102026	-0.315489	-0.087613
O	1.316065	2.559030	0.085656
O	-1.151234	-1.572768	0.173789
O	-1.120081	0.673346	-0.868292
O	-0.350324	3.367137	1.372329
N	0.411525	1.188976	1.564682
C	1.372887	0.461300	0.873710
C	-0.606005	0.666327	2.425400
C	1.928889	1.343676	-0.035991
C	0.366185	2.456961	1.056610
C	1.826372	-0.836770	0.963594
C	2.935017	1.001140	-0.903917
C	2.846487	-1.219079	0.097747
C	3.380527	-0.314552	-0.810935
C	-1.637596	-2.881953	0.525960
C	-0.911209	0.601192	-2.296678
C	-2.168077	-2.950218	1.936409
C	-0.149940	-0.627885	-2.728572
H	-0.338650	-0.344612	2.719697
H	-0.686130	1.265298	3.331804
H	1.416599	-1.543318	1.672312
H	3.350175	1.705936	-1.611014
H	3.224235	-2.231033	0.139908
H	-2.396223	-3.188054	-0.196739
H	-0.774892	-3.534298	0.403787
H	-1.878313	0.663718	-2.799313
H	-0.352150	1.504837	-2.531209
H	-2.395058	-3.989641	2.174016
H	-1.432415	-2.595943	2.659211
H	-3.086069	-2.375979	2.059707
H	-0.736908	-1.539772	-2.620774
H	0.099726	-0.524123	-3.784937
H	0.782946	-0.740958	-2.175213

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	1.731456
S2	P4	2.082028
S2	C11	1.838792
S3	P4	1.922562
P4	O7	1.597332
P4	O6	1.597838
O5	C13	1.362146
O5	C12	1.366542
O6	C18	1.440326
O7	C19	1.445379
O8	C13	1.200618
N9	C10	1.389666
N9	C13	1.366740
N9	C11	1.431560
C10	C12	1.383937
C10	C14	1.377938
C11	H23	1.089383
C11	H22	1.086318
C12	C15	1.372195
C14	C16	1.391577
C14	H24	1.081390
C15	H25	1.081240
C15	C17	1.392182
C16	H26	1.080982
C16	C17	1.388910
C18	C20	1.508455
C18	H28	1.088457
C18	H27	1.091562
C19	H30	1.088176
C19	H29	1.091715
C19	C21	1.508871
C20	H32	1.090483
C20	H33	1.089799
C20	H31	1.090127
C21	H36	1.090536
C21	H35	1.090416
C21	H34	1.089812

Solvation input


CPCM Dielectric	-0.03993129Eh
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	-2420.15304533	Eh
Nuclear Repulsion	2543.00851210	Eh
Electronic Energy	-4963.16155743	Eh
One Electron Energy	-8391.26110690	Eh
Two Electron Energy	3428.09954948	Eh
Potential Energy	-4834.10861127	Eh
Kinetic Energy	2413.95556594	Eh
Virial Ratio	2.00256735
Dispersion correction	-0.024991351	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.86880	10.75086	1.88206
y	-15.32502	12.44576	-2.87926
z	1.90543	-1.00332	0.90212
μ [Debye]			9.03898

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.15304533	Eh
Final Single Point Energy	-2420.17803668
CPCM Dielectric	-0.03993129	Eh
Nuclear Repulsion	2543.0085121	Eh
Dispersion correction	-0.024991351	Eh

Report data

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