Phosalone_CONF156_water

Title:	Phosalone_CONF156_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381316
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_CONF156_water
Cl	5.403135	1.033639	1.254746
S	-0.683852	-1.806897	-1.458330
S	-2.443898	-2.766682	1.172433
P	-1.811994	-1.236332	0.198183
O	0.624860	2.373012	-0.082478
O	-2.914394	-0.214901	-0.351139
O	-0.812668	-0.241769	0.945222
O	-1.367353	2.291583	-1.123563
N	0.322169	0.754482	-1.554937
C	1.590165	0.582229	-1.019192
C	-0.394005	-0.211395	-2.326821
C	1.758170	1.610743	-0.109162
C	-0.271831	1.830743	-0.949587
C	2.595252	-0.333180	-1.244497
C	2.904487	1.797264	0.619358
C	3.774390	-0.174440	-0.520858
C	3.915928	0.868884	0.384313
C	-4.116643	-0.690280	-0.997177
C	-0.969028	0.135812	2.332974
C	-5.292342	-0.582210	-0.059962
C	-2.122233	1.081130	2.559432
H	-1.336587	0.215318	-2.658038
H	0.177478	-0.488122	-3.212021
H	2.493834	-1.143253	-1.953031
H	3.013795	2.610263	1.323524
H	4.585059	-0.873272	-0.672281
H	-4.249303	-0.061122	-1.875926
H	-3.984739	-1.718005	-1.343389
H	-1.072316	-0.767660	2.936907
H	-0.022295	0.605705	2.591976
H	-5.170124	-1.229309	0.808240
H	-5.435927	0.442292	0.283110
H	-6.197655	-0.889331	-0.584149
H	-3.088926	0.602991	2.399943
H	-2.092624	1.421227	3.594925
H	-2.054319	1.959496	1.917809

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	1.731064
S2	C11	1.839542
S2	P4	2.083815
S3	P4	1.921051
P4	O7	1.595580
P4	O6	1.600113
O5	C12	1.366074
O5	C13	1.360143
O6	C18	1.445252
O7	C19	1.446676
O8	C13	1.201170
N9	C13	1.370264
N9	C11	1.428856
N9	C10	1.387266
C10	C14	1.378019
C10	C12	1.383554
C11	H23	1.089380
C11	H22	1.086393
C12	C15	1.370976
C14	C16	1.392558
C14	H24	1.080983
C15	C17	1.392892
C15	H25	1.081095
C16	H26	1.080962
C16	C17	1.388486
C18	H27	1.088870
C18	C20	1.507421
C18	H28	1.092465
C19	C21	1.508241
C19	H29	1.091634
C19	H30	1.088203
C20	H31	1.089701
C20	H33	1.090269
C20	H32	1.089917
C21	H35	1.090316
C21	H34	1.090206
C21	H36	1.089871

Solvation input


CPCM Dielectric	-0.03525243Eh
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	-2420.15525513	Eh
Nuclear Repulsion	2490.22751982	Eh
Electronic Energy	-4910.38277495	Eh
One Electron Energy	-8286.76333172	Eh
Two Electron Energy	3376.38055677	Eh
Potential Energy	-4834.11085449	Eh
Kinetic Energy	2413.95559936	Eh
Virial Ratio	2.00256826
Dispersion correction	-0.022585521	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.01685	28.45810	0.44125
y	0.51720	-0.41679	0.10041
z	1.54814	-2.84385	-1.29571
μ [Debye]			3.48852

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.15525513	Eh
Final Single Point Energy	-2420.17784065
CPCM Dielectric	-0.03525243	Eh
Nuclear Repulsion	2490.22751982	Eh
Dispersion correction	-0.022585521	Eh

Report data

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