Phosalone_CONF465_water

Title:	Phosalone_CONF465_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381259
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_CONF465_water
Cl	4.668511	-1.396903	-1.241205
S	-2.340355	1.341770	1.228198
S	-3.796838	-0.688122	-0.911611
P	-2.114597	-0.253661	-0.087847
O	1.510812	2.584235	-0.449530
O	-1.374117	-1.408356	0.734733
O	-0.945211	0.249337	-1.048433
O	-0.181768	3.778082	0.444485
N	0.398915	1.679096	1.230777
C	1.351727	0.750978	0.831199
C	-0.720781	1.440380	2.089031
C	2.033570	1.342376	-0.217414
C	0.487264	2.781056	0.427515
C	1.696123	-0.505616	1.278182
C	3.060006	0.730736	-0.891355
C	2.735879	-1.154370	0.619291
C	3.391139	-0.544889	-0.442159
C	-2.097397	-2.250057	1.659545
C	-0.649749	-0.395461	-2.309829
C	-2.296542	-3.623314	1.071266
C	-0.057113	-1.774438	-2.156938
H	-0.544004	0.536347	2.664711
H	-0.845416	2.261426	2.794141
H	1.191990	-0.982210	2.106950
H	3.573923	1.207604	-1.714368
H	3.029116	-2.144188	0.939582
H	-1.491242	-2.289403	2.563636
H	-3.055076	-1.795862	1.923625
H	-1.559207	-0.423305	-2.913000
H	0.056021	0.275853	-2.794713
H	-1.345465	-4.089640	0.814333
H	-2.791651	-4.258452	1.806279
H	-2.923604	-3.587901	0.180793
H	-0.774028	-2.497507	-1.768038
H	0.253686	-2.123719	-3.142008
H	0.822956	-1.768242	-1.513407

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	1.730919
S2	C11	1.836785
S2	P4	2.080467
S3	P4	1.922831
P4	O7	1.594740
P4	O6	1.599459
O5	C12	1.367248
O5	C13	1.362203
O6	C18	1.444601
O7	C19	1.447129
O8	C13	1.200813
N9	C13	1.366511
N9	C10	1.388854
N9	C11	1.430840
C10	C14	1.377473
C10	C12	1.383564
C11	H22	1.086247
C11	H23	1.089418
C12	C15	1.371813
C14	C16	1.391442
C14	H24	1.080809
C15	H25	1.081140
C15	C17	1.392352
C16	C17	1.388348
C16	H26	1.080886
C18	C20	1.507171
C18	H27	1.089198
C18	H28	1.092328
C19	H29	1.091652
C19	H30	1.088065
C19	C21	1.508698
C20	H32	1.090311
C20	H31	1.089964
C20	H33	1.089680
C21	H36	1.090272
C21	H35	1.090393
C21	H34	1.089972

Solvation input


CPCM Dielectric	-0.03971041Eh
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	-2420.15419239	Eh
Nuclear Repulsion	2524.30802160	Eh
Electronic Energy	-4944.46221399	Eh
One Electron Energy	-8353.80141261	Eh
Two Electron Energy	3409.33919862	Eh
Potential Energy	-4834.11213139	Eh
Kinetic Energy	2413.95793901	Eh
Virial Ratio	2.00256684
Dispersion correction	-0.024313564	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.01985	11.56862	1.54876
y	-18.49278	15.85630	-2.63648
z	3.53159	-1.61069	1.92090
μ [Debye]			9.17851

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.15419239	Eh
Final Single Point Energy	-2420.17850595
CPCM Dielectric	-0.03971041	Eh
Nuclear Repulsion	2524.3080216	Eh
Dispersion correction	-0.024313564	Eh

Report data

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