Pyraclofos_CONF501_octanol

Title:	Pyraclofos_CONF501_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393613
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18ClN2O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
Pyraclofos_CONF501_octanol
Cl	-6.790905	-1.914466	-0.407516
S	2.492337	0.772783	-1.509442
P	2.665257	0.291313	0.497897
O	1.715777	1.358189	1.254438
O	4.023732	0.921175	1.019977
O	2.397061	-1.132321	0.797789
N	-1.729965	0.859881	0.814239
N	-1.732697	2.096412	1.302689
C	2.263072	-0.878813	-2.275023
C	3.535554	-1.694521	-2.401903
C	0.359052	1.336223	1.140648
C	-2.939670	0.211562	0.506501
C	-0.480311	0.345483	0.702219
C	-0.470940	2.408207	1.502296
C	4.600193	-1.047614	-3.269638
C	5.298755	0.384942	0.606346
C	-2.977853	-0.755708	-0.489757
C	-4.094240	0.536049	1.208343
C	-4.162647	-1.415766	-0.770103
C	-5.282337	-0.112643	0.919570
C	5.800740	-0.655564	1.574475
C	-5.308385	-1.090490	-0.062427
H	1.852080	-0.645911	-3.259434
H	1.490696	-1.412765	-1.724627
H	3.934494	-1.916607	-1.409867
H	3.247860	-2.657490	-2.833877
H	-0.296719	-0.661074	0.366975
H	5.478851	-1.688548	-3.346955
H	4.929715	-0.089838	-2.864314
H	4.231750	-0.869011	-4.281590
H	-0.187114	3.373080	1.893435
H	5.969827	1.241560	0.567394
H	5.230976	-0.019351	-0.407441
H	-2.094194	-0.996988	-1.065874
H	-4.070549	1.286301	1.986368
H	-4.184748	-2.168511	-1.546339
H	-6.177737	0.139192	1.471395
H	6.801735	-0.965250	1.272489
H	5.866918	-0.259058	2.587601
H	5.166868	-1.541701	1.586372

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	C22	1.730863
S2	P3	2.071503
S2	C9	1.834788
P3	O5	1.585796
P3	O6	1.479391
P3	O4	1.616196
O4	C11	1.361666
O5	C16	1.443717
N7	C12	1.406558
N7	C13	1.356020
N7	N8	1.329511
N8	C14	1.314949
C9	H23	1.091890
C9	C10	1.516802
C9	H24	1.088396
C10	C15	1.518193
C10	H26	1.093928
C10	H25	1.092067
C11	C13	1.370517
C11	C14	1.403148
C12	C18	1.389570
C12	C17	1.389100
C13	H27	1.076685
C14	H31	1.079132
C15	H30	1.091648
C15	H28	1.090328
C15	H29	1.090966
C16	H32	1.088875
C16	C21	1.507287
C16	H33	1.093531
C17	H34	1.082118
C17	C19	1.384921
C18	H35	1.081093
C18	C20	1.384112
C19	H36	1.081506
C19	C22	1.385397
C20	H37	1.081514
C20	C22	1.386067
C21	H39	1.089964
C21	H40	1.089575
C21	H38	1.090455

Solvation input


CPCM Dielectric	-0.02862003Eh
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	-2079.47452124	Eh
Nuclear Repulsion	2245.48581392	Eh
Electronic Energy	-4324.96033516	Eh
One Electron Energy	-7321.87069508	Eh
Two Electron Energy	2996.91035992	Eh
Potential Energy	-4153.01412552	Eh
Kinetic Energy	2073.53960428	Eh
Virial Ratio	2.00286222
Dispersion correction	-0.019026122	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.87719	-40.19396	1.68324
y	-6.37690	5.76105	-0.61585
z	-10.40860	8.94077	-1.46783
μ [Debye]			5.88857

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47452124	Eh
Final Single Point Energy	-2079.49354736
CPCM Dielectric	-0.02862003	Eh
Nuclear Repulsion	2245.48581392	Eh
Dispersion correction	-0.019026122	Eh

Report data

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