Pyraclofos_CONF352_octanol

Title:	Pyraclofos_CONF352_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393641
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_CONF352_octanol
Cl	-6.925927	-1.196849	1.139089
S	3.702131	-0.419445	-0.846131
P	2.716309	1.081695	0.183900
O	1.634286	1.701935	-0.855280
O	3.677307	2.343106	0.142687
O	2.154330	0.663464	1.486889
N	-1.548752	0.245439	-0.823290
N	-1.179782	-0.077094	-2.063671
C	3.601180	-1.858136	0.293736
C	2.759356	-2.989221	-0.267508
C	0.448027	1.055153	-1.045726
C	-2.824548	-0.112950	-0.350375
C	-0.591921	0.938469	-0.162785
C	0.032911	0.405565	-2.218154
C	1.299067	-2.637374	-0.488888
C	5.005358	2.352303	0.701210
C	-3.078321	-0.161058	1.015075
C	-3.836274	-0.412286	-1.255380
C	-4.342812	-0.487916	1.475102
C	-5.096712	-0.753119	-0.796064
C	5.023916	2.215310	2.204669
C	-5.346126	-0.783231	0.566771
H	3.218318	-1.513889	1.252599
H	4.630925	-2.179573	0.445782
H	3.202264	-3.355258	-1.196765
H	2.837466	-3.811767	0.449380
H	-0.717463	1.316732	0.837589
H	0.729986	-3.522597	-0.774920
H	1.179715	-1.905640	-1.286955
H	0.842045	-2.227419	0.413928
H	0.573210	0.277776	-3.143780
H	5.420127	3.311530	0.397406
H	5.600404	1.568064	0.228186
H	-2.299248	0.041012	1.737556
H	-3.648744	-0.375940	-2.319013
H	-4.531769	-0.520599	2.539368
H	-5.880095	-0.982628	-1.505408
H	4.369897	2.945376	2.681362
H	4.737270	1.218200	2.536653
H	6.039667	2.398594	2.556450

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	1.730433
S2	P3	2.070321
S2	C9	1.838293
P3	O5	1.586308
P3	O4	1.623381
P3	O6	1.479364
O4	C11	1.364481
O5	C16	1.440747
N7	C12	1.407035
N7	C13	1.353545
N7	N8	1.333683
N8	C14	1.314325
C9	H23	1.088351
C9	H24	1.089410
C9	C10	1.517569
C10	H25	1.092552
C10	C15	1.518305
C10	H26	1.093897
C11	C14	1.403165
C11	C13	1.369194
C12	C17	1.389665
C12	C18	1.390045
C13	H27	1.076843
C14	H31	1.079369
C15	H29	1.089307
C15	H30	1.091792
C15	H28	1.090544
C16	C21	1.509801
C16	H32	1.088323
C16	H33	1.092182
C17	H34	1.081557
C17	C19	1.384702
C18	H35	1.080650
C18	C20	1.384140
C19	H36	1.081404
C19	C22	1.385249
C20	H37	1.081449
C20	C22	1.385797
C21	H40	1.090455
C21	H38	1.089942
C21	H39	1.089315

Solvation input


CPCM Dielectric	-0.02662032Eh
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	-2079.47356513	Eh
Nuclear Repulsion	2268.49593293	Eh
Electronic Energy	-4347.96949806	Eh
One Electron Energy	-7368.59936718	Eh
Two Electron Energy	3020.62986912	Eh
Potential Energy	-4153.01849373	Eh
Kinetic Energy	2073.54492860	Eh
Virial Ratio	2.00285918
Dispersion correction	-0.019838421	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.28420	-30.45957	1.82462
y	-6.51563	6.19966	-0.31597
z	4.10524	-3.66280	0.44244
μ [Debye]			4.83934

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47356513	Eh
Final Single Point Energy	-2079.49340355
CPCM Dielectric	-0.02662032	Eh
Nuclear Repulsion	2268.49593293	Eh
Dispersion correction	-0.019838421	Eh

Report data

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