Pyraclofos_CONF560_octanol

Title:	Pyraclofos_CONF560_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393606
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_CONF560_octanol
Cl	-7.338176	-1.198023	-0.107194
S	4.416156	-0.294889	-1.033651
P	3.008628	0.359096	0.317884
O	1.697130	0.640348	-0.593297
O	3.458902	1.856678	0.603178
O	2.758644	-0.511068	1.486810
N	-1.663779	0.372853	0.303276
N	-1.270442	1.176618	1.289992
C	4.150247	-2.108975	-0.973504
C	2.820326	-2.590283	-1.525022
C	0.455085	0.676672	-0.029308
C	-3.013833	-0.008802	0.201298
C	-0.645284	0.031408	-0.522213
C	0.015793	1.376701	1.106968
C	2.542337	-2.163989	-2.955440
C	4.595262	2.145069	1.450400
C	-3.830376	0.041829	1.325182
C	-3.534173	-0.424911	-1.017962
C	-5.162933	-0.319403	1.228225
C	-4.864076	-0.799650	-1.112963
C	4.284992	3.368926	2.270373
C	-5.672412	-0.742083	0.010572
H	4.304442	-2.442058	0.051795
H	4.977809	-2.500293	-1.568452
H	2.844863	-3.682333	-1.466303
H	2.004722	-2.276946	-0.868975
H	-0.754869	-0.630231	-1.365742
H	2.424104	-1.083433	-3.042385
H	1.624125	-2.624077	-3.322096
H	3.351113	-2.464479	-3.624591
H	0.579346	2.009165	1.776497
H	5.459855	2.310072	0.805879
H	4.814673	1.294232	2.098872
H	-3.432610	0.361500	2.277878
H	-2.922510	-0.447238	-1.909838
H	-5.793498	-0.275396	2.105821
H	-5.261440	-1.118755	-2.066841
H	5.151276	3.616616	2.884578
H	4.066838	4.230597	1.638770
H	3.438400	3.197725	2.935813

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	1.731046
S2	P3	2.058028
S2	C9	1.834457
P3	O5	1.589620
P3	O6	1.478535
P3	O4	1.621536
O4	C11	1.364580
O5	C16	1.446468
N7	C12	1.406665
N7	C13	1.354750
N7	N8	1.332051
N8	C14	1.314508
C9	C10	1.518064
C9	H23	1.089017
C9	H24	1.091765
C10	H26	1.092606
C10	H25	1.093903
C10	C15	1.518256
C11	C14	1.405041
C11	C13	1.367528
C12	C17	1.390116
C12	C18	1.389423
C13	H27	1.077644
C14	H31	1.079755
C15	H30	1.091868
C15	H28	1.090477
C15	H29	1.090519
C16	H32	1.090942
C16	H33	1.092053
C16	C21	1.505473
C17	H34	1.080758
C17	C19	1.384051
C18	H35	1.081699
C18	C20	1.384954
C19	C22	1.385968
C19	H36	1.081538
C20	H37	1.081485
C20	C22	1.385299
C21	H39	1.090408
C21	H40	1.090339
C21	H38	1.090434

Solvation input


CPCM Dielectric	-0.03044432Eh
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	-2079.47536940	Eh
Nuclear Repulsion	2224.40484232	Eh
Electronic Energy	-4303.88021172	Eh
One Electron Energy	-7280.24802435	Eh
Two Electron Energy	2976.36781263	Eh
Potential Energy	-4153.01398482	Eh
Kinetic Energy	2073.53861543	Eh
Virial Ratio	2.00286310
Dispersion correction	-0.018352124	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.64073	-31.23904	1.40169
y	-0.70608	0.33508	-0.37100
z	-2.97951	1.82204	-1.15747
μ [Debye]			4.71579

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.4753694	Eh
Final Single Point Energy	-2079.49372152
CPCM Dielectric	-0.03044432	Eh
Nuclear Repulsion	2224.40484232	Eh
Dispersion correction	-0.018352124	Eh

Report data

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