Phosalone_CONF325_water

Title:	Phosalone_CONF325_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381278
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_CONF325_water
Cl	4.674763	0.788280	-2.764241
S	-0.851008	-1.750222	1.147637
S	-3.111065	0.810567	1.327532
P	-2.216160	-0.460049	0.203780
O	1.381468	2.412651	0.832410
O	-3.102570	-1.549086	-0.555265
O	-1.421783	0.242025	-0.989267
O	-0.109299	2.318878	2.516399
N	0.791943	0.409015	1.545192
C	1.720391	0.218821	0.532538
C	0.059254	-0.607583	2.238581
C	2.072331	1.487141	0.104227
C	0.590622	1.750621	1.724324
C	2.291055	-0.901087	-0.033855
C	2.977309	1.722683	-0.899029
C	3.207365	-0.698174	-1.062421
C	3.534470	0.585441	-1.477965
C	-4.368323	-2.035865	-0.061678
C	-0.779966	-0.514680	-2.043542
C	-4.211449	-3.014239	1.074884
C	-0.057766	0.448644	-2.946761
H	0.734507	-1.250056	2.805246
H	-0.625442	-0.135348	2.939160
H	2.048815	-1.903214	0.288942
H	3.233428	2.722685	-1.220250
H	3.668343	-1.554086	-1.535085
H	-4.989523	-1.187973	0.231494
H	-4.833022	-2.511454	-0.923048
H	-0.082876	-1.230903	-1.603632
H	-1.535625	-1.070111	-2.600452
H	-5.192926	-3.419135	1.322967
H	-3.565622	-3.848776	0.802414
H	-3.813885	-2.541589	1.973031
H	0.702290	1.016073	-2.410624
H	0.439910	-0.116423	-3.734794
H	-0.747040	1.146842	-3.421706

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	1.730872
S2	P4	2.102154
S2	C11	1.823283
S3	P4	1.917847
P4	O7	1.596028
P4	O6	1.596206
O5	C12	1.365324
O5	C13	1.363536
O6	C18	1.443161
O7	C19	1.447766
O8	C13	1.200078
N9	C13	1.368402
N9	C10	1.386960
N9	C11	1.432164
C10	C14	1.378641
C10	C12	1.384178
C11	H22	1.090801
C11	H23	1.087486
C12	C15	1.371491
C14	H24	1.080341
C14	C16	1.392388
C15	C17	1.392449
C15	H25	1.081103
C16	H26	1.080971
C16	C17	1.388287
C18	H27	1.091220
C18	H28	1.088158
C18	C20	1.507846
C19	C21	1.505115
C19	H30	1.090721
C19	H29	1.091985
C20	H32	1.089855
C20	H33	1.090011
C20	H31	1.090313
C21	H34	1.089543
C21	H35	1.089944
C21	H36	1.090024

Solvation input


CPCM Dielectric	-0.03832769Eh
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	-2420.15366225	Eh
Nuclear Repulsion	2485.99824569	Eh
Electronic Energy	-4906.15190795	Eh
One Electron Energy	-8277.72988486	Eh
Two Electron Energy	3371.57797691	Eh
Potential Energy	-4834.10966499	Eh
Kinetic Energy	2413.95600274	Eh
Virial Ratio	2.00256743
Dispersion correction	-0.022825860	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.84832	18.67615	0.82783
y	-15.76985	12.28722	-3.48264
z	-3.05330	1.87186	-1.18145
μ [Debye]			9.58156

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.15366225	Eh
Final Single Point Energy	-2420.17648811
CPCM Dielectric	-0.03832769	Eh
Nuclear Repulsion	2485.99824569	Eh
Dispersion correction	-0.022825860	Eh

Report data

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