Pyraclofos_CONF176_octanol

Title:	Pyraclofos_CONF176_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393674
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_CONF176_octanol
Cl	-7.427237	0.122194	-0.507427
S	2.511543	-0.182903	-1.569057
P	2.956434	0.019419	0.445067
O	1.678239	0.869809	0.971360
O	4.125803	1.065750	0.644820
O	3.233681	-1.243614	1.156534
N	-1.681230	-0.079307	0.862814
N	-1.235638	-1.031801	1.681983
C	3.491796	-1.676368	-1.974040
C	4.993144	-1.458662	-1.990013
C	0.445117	0.291843	1.063783
C	-3.048707	-0.023996	0.530179
C	-0.690249	0.750072	0.455159
C	0.054144	-0.826611	1.820066
C	5.718366	-2.735190	-2.391256
C	4.181205	2.384151	0.063546
C	-3.530120	0.952171	-0.334651
C	-3.927683	-0.954871	1.074474
C	-4.877246	0.998737	-0.652313
C	-5.273761	-0.909359	0.755857
C	3.802130	3.438438	1.072774
C	-5.744227	0.066667	-0.107336
H	3.130930	-1.955718	-2.965839
H	3.200997	-2.472571	-1.289438
H	5.238293	-0.652006	-2.684032
H	5.338026	-1.141051	-1.003537
H	-0.836216	1.587105	-0.206052
H	6.797891	-2.582356	-2.401604
H	5.422576	-3.067791	-3.387799
H	5.507679	-3.547696	-1.693711
H	0.653337	-1.466934	2.448434
H	3.547590	2.440022	-0.824886
H	5.211602	2.513417	-0.265659
H	-2.877262	1.691591	-0.776933
H	-3.569292	-1.719100	1.748495
H	-5.238689	1.764442	-1.325129
H	-5.947135	-1.638971	1.184911
H	2.754372	3.373813	1.363635
H	4.418294	3.370818	1.969695
H	3.964611	4.423021	0.632575

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	1.730803
S2	P3	2.072573
S2	C9	1.831760
P3	O5	1.581813
P3	O6	1.475908
P3	O4	1.622939
O4	C11	1.364982
O5	C16	1.441919
N7	C12	1.408438
N7	N8	1.332980
N7	C13	1.355026
N8	C14	1.313281
C9	C10	1.517134
C9	H24	1.089579
C9	H23	1.091754
C10	H26	1.092225
C10	C15	1.521994
C10	H25	1.091996
C11	C13	1.367279
C11	C14	1.405618
C12	C18	1.391181
C12	C17	1.390177
C13	H27	1.076629
C14	H31	1.078838
C15	H28	1.090339
C15	H29	1.091427
C15	H30	1.091386
C16	H33	1.089405
C16	H32	1.092658
C16	C21	1.507899
C17	C19	1.384856
C17	H34	1.081008
C18	C20	1.384021
C18	H35	1.080183
C19	C22	1.384706
C19	H36	1.081493
C20	C22	1.385304
C20	H37	1.081598
C21	H38	1.089299
C21	H40	1.090678
C21	H39	1.090274

Solvation input


CPCM Dielectric	-0.03022977Eh
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	-2079.47603451	Eh
Nuclear Repulsion	2214.11472295	Eh
Electronic Energy	-4293.59075747	Eh
One Electron Energy	-7259.36889740	Eh
Two Electron Energy	2965.77813994	Eh
Potential Energy	-4153.00005154	Eh
Kinetic Energy	2073.52401703	Eh
Virial Ratio	2.00287048
Dispersion correction	-0.017752552	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.95803	-41.20953	0.74850
y	0.72896	1.14195	1.87092
z	-8.85588	6.89626	-1.95963
μ [Debye]			7.14454

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47603451	Eh
Final Single Point Energy	-2079.49378706
CPCM Dielectric	-0.03022977	Eh
Nuclear Repulsion	2214.11472295	Eh
Dispersion correction	-0.017752552	Eh

Report data

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