Phosalone_CONF146_octanol

Title:	Phosalone_CONF146_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381422
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_CONF146_octanol
Cl	5.223862	-1.855398	-0.721766
S	-1.167027	0.130576	2.035176
S	-3.306957	-1.989992	0.759535
P	-2.172348	-0.505878	0.314138
O	1.342128	1.381704	-1.649277
O	-1.063848	-0.716497	-0.815710
O	-2.849149	0.796388	-0.311450
O	-0.458404	2.671323	-1.256469
N	0.605512	1.475949	0.425994
C	1.701498	0.630395	0.427569
C	-0.307587	1.667124	1.504910
C	2.139633	0.585529	-0.885046
C	0.383323	1.920935	-0.851334
C	2.347954	-0.079880	1.415795
C	3.213761	-0.161676	-1.295795
C	3.445828	-0.846409	1.033166
C	3.858254	-0.881809	-0.292006
C	-0.655948	-2.018590	-1.285895
C	-3.904104	1.496618	0.375922
C	0.245529	-2.739356	-0.316956
C	-4.357944	2.632552	-0.502017
H	0.220857	2.002352	2.398292
H	-1.028019	2.435736	1.235542
H	2.029205	-0.061244	2.448549
H	3.535413	-0.187829	-2.327792
H	3.976493	-1.420692	1.779952
H	-1.542741	-2.612618	-1.511849
H	-0.139754	-1.819380	-2.223672
H	-4.724404	0.804448	0.578944
H	-3.532488	1.869393	1.333811
H	0.549369	-3.686401	-0.764743
H	1.149091	-2.172410	-0.098977
H	-0.259186	-2.967970	0.621860
H	-3.541397	3.322042	-0.716959
H	-4.769893	2.271980	-1.444305
H	-5.140104	3.189731	0.013273

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	1.731316
S2	P4	2.092299
S2	C11	1.838695
S3	P4	1.920497
P4	O6	1.596775
P4	O7	1.595405
O5	C12	1.361601
O5	C13	1.358967
O6	C18	1.443226
O7	C19	1.440740
O8	C13	1.198216
N9	C10	1.384250
N9	C13	1.370747
N9	C11	1.426309
C10	C14	1.378037
C10	C12	1.384534
C11	H23	1.087357
C11	H22	1.090762
C12	C15	1.371416
C14	H24	1.080985
C14	C16	1.392587
C15	C17	1.393397
C15	H25	1.081278
C16	C17	1.388319
C16	H26	1.081247
C18	H28	1.088837
C18	H27	1.091021
C18	C20	1.506986
C19	H30	1.092983
C19	C21	1.505687
C19	H29	1.092341
C20	H31	1.090746
C20	H32	1.088746
C20	H33	1.090127
C21	H36	1.089838
C21	H34	1.090113
C21	H35	1.089780

Solvation input


CPCM Dielectric	-0.03042459Eh
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	-2420.16513134	Eh
Nuclear Repulsion	2504.01436607	Eh
Electronic Energy	-4924.17949740	Eh
One Electron Energy	-8313.68722762	Eh
Two Electron Energy	3389.50773022	Eh
Potential Energy	-4834.13553523	Eh
Kinetic Energy	2413.97040389	Eh
Virial Ratio	2.00256620
Dispersion correction	-0.023495612	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.98130	18.99856	1.01726
y	4.83578	-4.26955	0.56622
z	1.51800	-0.18449	1.33352
μ [Debye]			4.49955

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.16513134	Eh
Final Single Point Energy	-2420.18862695
CPCM Dielectric	-0.03042459	Eh
Nuclear Repulsion	2504.01436607	Eh
Dispersion correction	-0.023495612	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License