Pyraclofos_CONF219_octanol

Title:	Pyraclofos_CONF219_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393667
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_CONF219_octanol
Cl	-6.741165	-0.507660	-1.198999
S	2.610546	0.928693	-1.212651
P	3.183444	0.389542	0.711447
O	1.947993	0.838108	1.675981
O	4.283388	1.424482	1.176219
O	3.591813	-1.021395	0.862223
N	-1.260144	-0.371549	0.990237
N	-0.808078	-1.397822	1.713191
C	2.487129	-0.701664	-2.043083
C	1.202118	-1.452495	-1.752534
C	0.763331	0.173341	1.538079
C	-2.564928	-0.401211	0.463603
C	-0.338462	0.609319	0.852535
C	0.422258	-1.086855	2.055285
C	1.114813	-2.723354	-2.584897
C	4.173798	2.860546	1.042306
C	-3.519030	-1.235487	1.034478
C	-2.900598	0.394282	-0.625057
C	-4.802394	-1.274318	0.517149
C	-4.188409	0.367198	-1.133812
C	5.167508	3.366331	0.028629
C	-5.133032	-0.467939	-0.560388
H	3.371226	-1.289375	-1.799962
H	2.552862	-0.444621	-3.102273
H	1.151810	-1.706242	-0.692052
H	0.345546	-0.808929	-1.965614
H	-0.520069	1.527619	0.320063
H	0.192799	-3.264195	-2.369119
H	1.947679	-3.396642	-2.375159
H	1.125317	-2.503926	-3.654079
H	1.022195	-1.758521	2.650108
H	4.377192	3.270432	2.030874
H	3.155908	3.154442	0.774584
H	-3.268198	-1.856501	1.882661
H	-2.167249	1.028790	-1.104290
H	-5.539430	-1.925789	0.966656
H	-4.440145	0.988210	-1.982602
H	6.187251	3.089149	0.295516
H	4.955033	2.990406	-0.972052
H	5.115475	4.455117	-0.004673

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	1.730749
S2	P3	2.078713
S2	C9	1.833825
P3	O4	1.630300
P3	O6	1.476564
P3	O5	1.580187
O4	C11	1.365414
O5	C16	1.446452
N7	C13	1.352982
N7	C12	1.407368
N7	N8	1.334265
N8	C14	1.314327
C9	H23	1.089100
C9	H24	1.091914
C9	C10	1.516384
C10	C15	1.521688
C10	H25	1.091577
C10	H26	1.092381
C11	C13	1.368939
C11	C14	1.404253
C12	C18	1.389483
C12	C17	1.390045
C13	H27	1.076932
C14	H31	1.079293
C15	H30	1.091517
C15	H29	1.091317
C15	H28	1.090495
C16	H33	1.092772
C16	H32	1.089331
C16	C21	1.506924
C17	H34	1.080736
C17	C19	1.384254
C18	H35	1.081696
C18	C20	1.384927
C19	C22	1.385877
C19	H36	1.081523
C20	C22	1.385129
C20	H37	1.081421
C21	H38	1.089924
C21	H40	1.090537
C21	H39	1.089875

Solvation input


CPCM Dielectric	-0.03078748Eh
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	-2079.47450340	Eh
Nuclear Repulsion	2285.78760526	Eh
Electronic Energy	-4365.26210866	Eh
One Electron Energy	-7402.37648943	Eh
Two Electron Energy	3037.11438078	Eh
Potential Energy	-4152.99871702	Eh
Kinetic Energy	2073.52421363	Eh
Virial Ratio	2.00286965
Dispersion correction	-0.020197131	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.87238	-25.17888	-0.30650
y	1.70390	0.47620	2.18010
z	-9.85437	8.53171	-1.32266
μ [Debye]			6.52813

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.4745034	Eh
Final Single Point Energy	-2079.49470053
CPCM Dielectric	-0.03078748	Eh
Nuclear Repulsion	2285.78760526	Eh
Dispersion correction	-0.020197131	Eh

Report data

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