Pyraclofos_CONF309_octanol

Title:	Pyraclofos_CONF309_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393646
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_CONF309_octanol
Cl	-7.217066	1.084681	0.279282
S	3.124604	-0.541073	-1.595197
P	2.964177	0.321843	0.283180
O	1.874343	-0.515171	1.137804
O	2.126962	1.643926	0.005641
O	4.227929	0.412651	1.042060
N	-1.538295	-0.554114	0.363043
N	-1.174201	-1.684928	-0.244263
C	4.786414	-1.321173	-1.539769
C	4.780510	-2.783851	-1.139435
C	0.598448	-0.716370	0.696162
C	-2.888770	-0.152979	0.344561
C	-0.490607	0.073759	0.947913
C	0.120216	-1.802229	-0.055074
C	4.355475	-3.054241	0.292610
C	2.648386	2.761149	-0.745521
C	-3.809302	-0.871167	-0.411784
C	-3.311865	0.949390	1.078255
C	-5.140399	-0.491504	-0.430579
C	-4.642556	1.332628	1.055194
C	3.468439	3.684790	0.118701
C	-5.552447	0.609429	0.302595
H	5.427600	-0.722717	-0.894437
H	5.157652	-1.206804	-2.558561
H	4.153103	-3.350342	-1.831440
H	5.802344	-3.145138	-1.289337
H	-0.570887	1.002201	1.486668
H	3.306166	-2.808962	0.460244
H	4.952469	-2.483335	1.005068
H	4.476901	-4.110879	0.533495
H	0.664749	-2.648169	-0.445070
H	1.769522	3.270661	-1.137826
H	3.227751	2.398331	-1.598143
H	-3.495765	-1.728925	-0.988594
H	-2.626161	1.526631	1.682456
H	-5.846876	-1.058449	-1.021508
H	-4.958468	2.191565	1.631247
H	2.901797	4.032151	0.982752
H	4.385771	3.212707	0.468456
H	3.748801	4.559791	-0.469003

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	1.731290
S2	P3	2.073321
S2	C9	1.836638
P3	O5	1.589296
P3	O6	1.476893
P3	O4	1.618244
O4	C11	1.365078
O5	C16	1.443716
N7	C12	1.408912
N7	N8	1.334213
N7	C13	1.354233
N8	C14	1.313418
C9	H23	1.088909
C9	C10	1.516486
C9	H24	1.090337
C10	C15	1.518064
C10	H25	1.092439
C10	H26	1.094141
C11	C14	1.404333
C11	C13	1.368840
C12	C18	1.390156
C12	C17	1.391126
C13	H27	1.076432
C14	H31	1.078994
C15	H30	1.090529
C15	H28	1.090556
C15	H29	1.090840
C16	C21	1.507474
C16	H33	1.092824
C16	H32	1.088994
C17	H34	1.080169
C17	C19	1.384311
C18	C20	1.384970
C18	H35	1.080951
C19	H36	1.081542
C19	C22	1.385417
C20	H37	1.081393
C20	C22	1.384675
C21	H38	1.090104
C21	H39	1.089353
C21	H40	1.090700

Solvation input


CPCM Dielectric	-0.02904262Eh
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	-2079.47413684	Eh
Nuclear Repulsion	2247.97796628	Eh
Electronic Energy	-4327.45210312	Eh
One Electron Energy	-7327.13741539	Eh
Two Electron Energy	2999.68531227	Eh
Potential Energy	-4152.99836532	Eh
Kinetic Energy	2073.52422848	Eh
Virial Ratio	2.00286947
Dispersion correction	-0.018854209	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.46106	-37.03739	0.42367
y	-2.79773	3.65138	0.85365
z	-4.54294	3.39345	-1.14949
μ [Debye]			3.79533

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47413684	Eh
Final Single Point Energy	-2079.49299105
CPCM Dielectric	-0.02904262	Eh
Nuclear Repulsion	2247.97796628	Eh
Dispersion correction	-0.018854209	Eh

Report data

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