Phosalone_CONF80_octanol

Title:	Phosalone_CONF80_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381345
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_CONF80_octanol
Cl	5.269689	-1.934645	-0.351489
S	-0.772732	1.315956	1.964273
S	-2.801202	-1.252355	2.158961
P	-1.758456	-0.203048	0.933448
O	1.193351	0.594686	-2.190802
O	-0.568113	-0.929689	0.159472
O	-2.521286	0.504872	-0.279299
O	-0.600556	1.949737	-2.225352
N	0.707270	1.665060	-0.327061
C	1.828338	0.894626	-0.066221
C	-0.076202	2.374427	0.629842
C	2.109613	0.234481	-1.250387
C	0.316206	1.463604	-1.625498
C	2.603560	0.696154	1.055228
C	3.154083	-0.641442	-1.397705
C	3.671395	-0.191163	0.941329
C	3.931795	-0.838976	-0.258397
C	-0.651140	-2.288736	-0.321061
C	-3.758898	1.219730	-0.083566
C	-1.447801	-2.399099	-1.596597
C	-4.895811	0.462107	-0.719999
H	0.531590	3.108124	1.160454
H	-0.873294	2.906562	0.117181
H	2.407567	1.195441	1.993681
H	3.353660	-1.145560	-2.333481
H	4.299748	-0.374424	1.801859
H	0.384998	-2.584830	-0.478540
H	-1.066171	-2.923713	0.464523
H	-3.947796	1.384780	0.980156
H	-3.623114	2.195005	-0.550909
H	-2.507385	-2.192383	-1.442001
H	-1.067566	-1.724757	-2.364658
H	-1.364090	-3.418334	-1.976006
H	-5.060421	-0.498103	-0.230643
H	-5.812861	1.046044	-0.631149
H	-4.712873	0.287537	-1.780925

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	1.731796
S2	P4	2.083657
S2	C11	1.840169
S3	P4	1.921001
P4	O7	1.598066
P4	O6	1.594980
O5	C12	1.361493
O5	C13	1.357929
O6	C18	1.443889
O7	C19	1.442573
O8	C13	1.198584
N9	C11	1.425726
N9	C13	1.370932
N9	C10	1.385063
C10	C12	1.384614
C10	C14	1.377682
C11	H22	1.090537
C11	H23	1.086897
C12	C15	1.371080
C14	H24	1.080923
C14	C16	1.393046
C15	C17	1.393513
C15	H25	1.081500
C16	C17	1.388097
C16	H26	1.081168
C18	H28	1.092057
C18	C20	1.507926
C18	H27	1.089061
C19	H29	1.092899
C19	H30	1.089958
C19	C21	1.507186
C20	H33	1.090779
C20	H31	1.090573
C20	H32	1.090520
C21	H36	1.090644
C21	H35	1.090806
C21	H34	1.090215

Solvation input


CPCM Dielectric	-0.02839593Eh
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	-2420.16374035	Eh
Nuclear Repulsion	2503.68962662	Eh
Electronic Energy	-4923.85336698	Eh
One Electron Energy	-8313.30147361	Eh
Two Electron Energy	3389.44810664	Eh
Potential Energy	-4834.13330920	Eh
Kinetic Energy	2413.96956884	Eh
Virial Ratio	2.00256597
Dispersion correction	-0.022959898	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.92218	25.46956	0.54738
y	0.45764	0.43650	0.89415
z	-5.81100	5.94137	0.13037
μ [Debye]			2.68532

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.16374035	Eh
Final Single Point Energy	-2420.18670025
CPCM Dielectric	-0.02839593	Eh
Nuclear Repulsion	2503.68962662	Eh
Dispersion correction	-0.022959898	Eh

Report data

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