Phosalone_CONF169_water

Title:	Phosalone_CONF169_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381310
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_CONF169_water
Cl	4.918440	0.248227	2.135153
S	-2.113529	0.452538	-1.010050
S	-0.977048	-2.744877	-1.362868
P	-1.780785	-1.452194	-0.184181
O	1.377527	3.077027	-0.291254
O	-3.248958	-1.761697	0.361717
O	-0.949929	-1.285280	1.159468
O	-0.446392	3.538769	-1.535668
N	0.426499	1.401121	-1.371671
C	1.462578	0.859763	-0.622060
C	-0.623754	0.700765	-2.042129
C	2.049333	1.930181	0.031451
C	0.353499	2.743171	-1.123045
C	1.940265	-0.420622	-0.448204
C	3.114141	1.803354	0.885882
C	3.019449	-0.586387	0.414936
C	3.584259	0.504207	1.062301
C	-4.344760	-2.081671	-0.523964
C	-1.334909	-0.399360	2.240947
C	-5.338731	-2.920632	0.233704
C	-0.343480	0.725775	2.383415
H	-0.951575	1.277256	-2.904503
H	-0.262152	-0.260211	-2.405476
H	1.499534	-1.273752	-0.945214
H	3.551315	2.652677	1.391843
H	3.415469	-1.578524	0.579871
H	-4.796013	-1.149504	-0.866962
H	-3.967943	-2.620041	-1.396267
H	-2.342225	-0.008354	2.088535
H	-1.357006	-1.021009	3.134606
H	-6.183570	-3.141857	-0.418144
H	-4.902140	-3.867101	0.551235
H	-5.721332	-2.397398	1.109784
H	-0.411308	1.430922	1.555996
H	-0.567553	1.273819	3.299207
H	0.680380	0.357980	2.457197

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	1.731062
S2	C11	1.829271
S2	P4	2.102566
S3	P4	1.925182
P4	O7	1.588576
P4	O6	1.596662
O5	C12	1.367742
O5	C13	1.360871
O6	C18	1.444852
O7	C19	1.450055
O8	C13	1.201274
N9	C13	1.366837
N9	C10	1.388685
N9	C11	1.429351
C10	C12	1.384613
C10	C14	1.377605
C11	H22	1.087887
C11	H23	1.089152
C12	C15	1.371114
C14	C16	1.391807
C14	H24	1.081246
C15	H25	1.080957
C15	C17	1.392809
C16	H26	1.080912
C16	C17	1.388340
C18	H28	1.092129
C18	C20	1.505289
C18	H27	1.090968
C19	H29	1.091238
C19	H30	1.088835
C19	C21	1.506372
C20	H32	1.089606
C20	H33	1.089804
C20	H31	1.089770
C21	H34	1.089245
C21	H36	1.090416
C21	H35	1.090521

Solvation input


CPCM Dielectric	-0.03128664Eh
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	-2420.15598498	Eh
Nuclear Repulsion	2453.13424274	Eh
Electronic Energy	-4873.29022772	Eh
One Electron Energy	-8211.36744210	Eh
Two Electron Energy	3338.07721438	Eh
Potential Energy	-4834.10422611	Eh
Kinetic Energy	2413.94824113	Eh
Virial Ratio	2.00257161
Dispersion correction	-0.022141698	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.70453	24.69688	-1.00765
y	-8.30500	7.61734	-0.68766
z	3.91302	-3.38656	0.52646
μ [Debye]			3.37724

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.15598498	Eh
Final Single Point Energy	-2420.17812668
CPCM Dielectric	-0.03128664	Eh
Nuclear Repulsion	2453.13424274	Eh
Dispersion correction	-0.022141698	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License