Pyraclofos_CONF95_octanol

Title:	Pyraclofos_CONF95_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393586
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_CONF95_octanol
Cl	-6.670312	-0.552134	-1.268189
S	2.858617	0.512166	-1.315299
P	3.282957	0.275019	0.703141
O	2.026378	0.942898	1.500262
O	4.424735	1.299316	1.078259
O	3.568681	-1.113861	1.115792
N	-1.203223	-0.271825	0.950413
N	-0.784372	-1.201504	1.811388
C	2.760049	-1.235342	-1.873152
C	1.424657	-1.901061	-1.602834
C	0.830919	0.288448	1.444509
C	-2.502329	-0.339577	0.414730
C	-0.251083	0.656061	0.693810
C	0.450460	-0.881182	2.124229
C	0.258102	-1.259888	-2.333411
C	4.701258	2.572163	0.461211
C	-3.410688	-1.264570	0.917762
C	-2.884004	0.510895	-0.616713
C	-4.690885	-1.333498	0.395668
C	-4.166466	0.447462	-1.133841
C	3.602991	3.589981	0.647527
C	-5.065882	-0.474122	-0.624354
H	3.588672	-1.784252	-1.430073
H	2.953172	-1.170073	-2.945662
H	1.525236	-2.942512	-1.922724
H	1.234939	-1.932811	-0.527958
H	-0.389288	1.498903	0.038483
H	0.139008	-0.208867	-2.066267
H	-0.676855	-1.767925	-2.095328
H	0.393860	-1.311297	-3.415620
H	1.023225	-1.480548	2.815190
H	4.921511	2.414681	-0.596845
H	5.618053	2.909948	0.941133
H	-3.126725	-1.933668	1.717023
H	-2.196887	1.229505	-1.040636
H	-5.390115	-2.056147	0.793860
H	-4.450747	1.116294	-1.934660
H	2.694771	3.343672	0.095987
H	3.349308	3.720940	1.699377
H	3.959036	4.549000	0.269340

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	1.730550
S2	P3	2.076151
S2	C9	1.837036
P3	O6	1.476789
P3	O5	1.579099
P3	O4	1.631090
O4	C11	1.364014
O5	C16	1.441302
N7	C12	1.406849
N7	C13	1.354027
N7	N8	1.334548
N8	C14	1.313501
C9	H23	1.088227
C9	H24	1.091712
C9	C10	1.516419
C10	H25	1.094105
C10	H26	1.091952
C10	C15	1.518452
C11	C13	1.367266
C11	C14	1.405277
C12	C18	1.390271
C12	C17	1.390600
C13	H27	1.076539
C14	H31	1.079225
C15	H29	1.090381
C15	H30	1.091902
C15	H28	1.090960
C16	C21	1.508926
C16	H32	1.092151
C16	H33	1.088548
C17	H34	1.080345
C17	C19	1.384282
C18	H35	1.080852
C18	C20	1.384252
C19	C22	1.385494
C19	H36	1.081527
C20	C22	1.384862
C20	H37	1.081417
C21	H39	1.089905
C21	H40	1.090647
C21	H38	1.090747

Solvation input


CPCM Dielectric	-0.03044328Eh
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	-2079.47304493	Eh
Nuclear Repulsion	2317.30931702	Eh
Electronic Energy	-4396.78236195	Eh
One Electron Energy	-7465.48837275	Eh
Two Electron Energy	3068.70601080	Eh
Potential Energy	-4153.01383414	Eh
Kinetic Energy	2073.54078921	Eh
Virial Ratio	2.00286093
Dispersion correction	-0.021830072	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.42050	-20.28204	0.13847
y	4.44454	-2.52922	1.91532
z	-8.22541	6.44778	-1.77763
μ [Debye]			6.65136

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47304493	Eh
Final Single Point Energy	-2079.494875
CPCM Dielectric	-0.03044328	Eh
Nuclear Repulsion	2317.30931702	Eh
Dispersion correction	-0.021830072	Eh

Report data

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