Pyraclofos_CONF200_octanol

Title:	Pyraclofos_CONF200_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393671
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_CONF200_octanol
Cl	-7.166430	-1.043504	-0.496355
S	2.737604	0.410329	-1.488075
P	3.177842	0.303902	0.531494
O	1.846423	-0.147056	1.330632
O	3.255525	1.829646	0.965217
O	4.290704	-0.597876	0.887242
N	-1.532912	0.340435	0.625151
N	-1.193170	1.616143	0.806373
C	3.362002	-1.215140	-2.055476
C	2.505302	-2.392879	-1.630874
C	0.592855	0.306965	1.056798
C	-2.871632	0.003276	0.348638
C	-0.475565	-0.494846	0.762780
C	0.093784	1.621320	1.072218
C	3.061988	-3.694822	-2.187493
C	4.323262	2.716294	0.566406
C	-3.222728	-1.303942	0.032437
C	-3.853014	0.987933	0.398094
C	-4.544464	-1.626763	-0.224655
C	-5.173232	0.666525	0.135905
C	5.501437	2.624705	1.502606
C	-5.514848	-0.640263	-0.172389
H	4.395302	-1.321726	-1.726962
H	3.377190	-1.119056	-3.143041
H	2.464880	-2.453206	-0.540996
H	1.480431	-2.241816	-1.976686
H	-0.534702	-1.565975	0.670556
H	2.447368	-4.542412	-1.883017
H	4.076247	-3.878095	-1.828517
H	3.092508	-3.683837	-3.278443
H	0.610838	2.547737	1.266945
H	3.883513	3.712265	0.586971
H	4.620025	2.508329	-0.464613
H	-2.484651	-2.091692	-0.026482
H	-3.593911	2.007880	0.642195
H	-4.805422	-2.647833	-0.467062
H	-5.928202	1.439929	0.178565
H	6.225938	3.394590	1.234773
H	5.202662	2.794760	2.537293
H	6.002470	1.659332	1.437031

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	1.730688
S2	P3	2.069733
S2	C9	1.831384
P3	O5	1.588095
P3	O6	1.475880
P3	O4	1.616991
O4	C11	1.361085
O5	C16	1.444042
N7	C12	1.407944
N7	N8	1.332553
N7	C13	1.354481
N8	C14	1.314135
C9	H24	1.091907
C9	C10	1.517001
C9	H23	1.089491
C10	H25	1.092295
C10	C15	1.521440
C10	H26	1.092139
C11	C14	1.406001
C11	C13	1.367797
C12	C18	1.391081
C12	C17	1.389989
C13	H27	1.076717
C14	H31	1.078662
C15	H28	1.090354
C15	H29	1.091409
C15	H30	1.091432
C16	H33	1.092849
C16	H32	1.088926
C16	C21	1.507632
C17	H34	1.081101
C17	C19	1.384664
C18	H35	1.080283
C18	C20	1.383843
C19	H36	1.081408
C19	C22	1.384760
C20	H37	1.081644
C20	C22	1.385439
C21	H40	1.089623
C21	H39	1.090304
C21	H38	1.090577

Solvation input


CPCM Dielectric	-0.02973458Eh
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	-2079.47606652	Eh
Nuclear Repulsion	2235.03047498	Eh
Electronic Energy	-4314.50654150	Eh
One Electron Energy	-7301.07119771	Eh
Two Electron Energy	2986.56465621	Eh
Potential Energy	-4153.00676672	Eh
Kinetic Energy	2073.53070021	Eh
Virial Ratio	2.00286727
Dispersion correction	-0.018284300	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.45490	-35.10124	0.35366
y	-3.81417	3.87770	0.06353
z	-6.50227	5.28166	-1.22061
μ [Debye]			3.23418

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47606652	Eh
Final Single Point Energy	-2079.49435082
CPCM Dielectric	-0.02973458	Eh
Nuclear Repulsion	2235.03047498	Eh
Dispersion correction	-0.018284300	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License