Phosalone_CONF5_octanol

Title:	Phosalone_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381353
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_CONF5_octanol
Cl	5.446194	0.981603	-2.588685
S	-0.566030	-1.820800	0.570127
S	-3.243004	-0.298178	2.050048
P	-2.296151	-0.659180	0.413969
O	1.540361	2.282438	0.488067
O	-3.076768	-1.490046	-0.707863
O	-1.749151	0.602843	-0.397458
O	-0.149159	2.046602	1.954811
N	1.101787	0.242866	1.198285
C	2.159083	0.140048	0.310166
C	0.399290	-0.852198	1.785774
C	2.416798	1.432384	-0.115280
C	0.720885	1.554194	1.293973
C	2.910151	-0.920452	-0.148290
C	3.413942	1.749157	-1.001664
C	3.930885	-0.633273	-1.051244
C	4.167977	0.671553	-1.461679
C	-4.177703	-2.376240	-0.423437
C	-2.482670	1.846367	-0.469459
C	-3.716163	-3.701883	0.126823
C	-3.731349	1.737307	-1.307871
H	1.105892	-1.555675	2.225397
H	-0.252107	-0.493384	2.581589
H	2.733374	-1.938890	0.169106
H	3.599625	2.765437	-1.320207
H	4.540973	-1.440377	-1.432293
H	-4.873248	-1.885232	0.259474
H	-4.680974	-2.504657	-1.380620
H	-2.716124	2.187481	0.539954
H	-1.777981	2.549707	-0.908591
H	-4.577675	-4.363975	0.222296
H	-2.998306	-4.184822	-0.536556
H	-3.268292	-3.601868	1.116041
H	-3.519196	1.338589	-2.299577
H	-4.495057	1.118627	-0.835846
H	-4.153706	2.735024	-1.434271

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	1.732083
S2	C11	1.829708
S2	P4	2.089752
S3	P4	1.924476
P4	O6	1.599440
P4	O7	1.596974
O5	C12	1.361896
O5	C13	1.360649
O6	C18	1.441630
O7	C19	1.445540
O8	C13	1.198394
N9	C13	1.368877
N9	C10	1.384631
N9	C11	1.427519
C10	C14	1.378022
C10	C12	1.384758
C11	H22	1.089695
C11	H23	1.089214
C12	C15	1.371247
C14	C16	1.392730
C14	H24	1.081298
C15	C17	1.393346
C15	H25	1.081098
C16	H26	1.081121
C16	C17	1.388251
C18	C20	1.507692
C18	H28	1.089023
C18	H27	1.091439
C19	H29	1.090768
C19	H30	1.088168
C19	C21	1.507988
C20	H33	1.090479
C20	H31	1.090726
C20	H32	1.090239
C21	H35	1.090331
C21	H34	1.089709
C21	H36	1.090780

Solvation input


CPCM Dielectric	-0.02840962Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2420.16492292	Eh
Nuclear Repulsion	2420.56948249	Eh
Electronic Energy	-4840.73440541	Eh
One Electron Energy	-8147.55865284	Eh
Two Electron Energy	3306.82424743	Eh
Potential Energy	-4834.13083439	Eh
Kinetic Energy	2413.96591147	Eh
Virial Ratio	2.00256798
Dispersion correction	-0.020249515	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.18452	29.44713	0.26262
y	-9.42315	7.77665	-1.64649
z	-0.13268	-0.72728	-0.85996
μ [Debye]			4.76846

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.16492292	Eh
Final Single Point Energy	-2420.18517244
CPCM Dielectric	-0.02840962	Eh
Nuclear Repulsion	2420.56948249	Eh
Dispersion correction	-0.020249515	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License