Pyraclofos_CONF121_octanol

Title:	Pyraclofos_CONF121_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393685
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_CONF121_octanol
Cl	-6.722324	-1.625645	0.923633
S	3.470172	-0.344951	-0.877676
P	2.798125	1.062787	0.489353
O	1.720261	1.970498	-0.320580
O	3.922201	2.178620	0.560829
O	2.306578	0.490345	1.761819
N	-1.442870	0.503827	-0.640933
N	-1.081378	0.508546	-1.925223
C	2.913556	-1.915412	-0.108626
C	1.454213	-2.253674	-0.343465
C	0.536335	1.385988	-0.668326
C	-2.695471	-0.015581	-0.263726
C	-0.491856	1.031654	0.164404
C	0.121811	1.035692	-1.962452
C	1.102115	-2.479050	-1.803131
C	4.896876	2.216770	1.625028
C	-2.931507	-0.399940	1.051027
C	-3.701221	-0.143753	-1.215044
C	-4.173289	-0.890082	1.418590
C	-4.938042	-0.647389	-0.851430
C	5.919204	1.111590	1.530710
C	-5.170639	-1.011595	0.465272
H	3.159172	-1.884999	0.951109
H	3.562891	-2.664565	-0.566305
H	1.247807	-3.165165	0.225613
H	0.818881	-1.478490	0.089718
H	-0.606936	1.145606	1.229074
H	1.669599	-3.313671	-2.219682
H	1.311293	-1.599634	-2.412813
H	0.042621	-2.710258	-1.916799
H	0.652529	1.152767	-2.894818
H	4.383564	2.197051	2.587938
H	5.372607	3.190697	1.522739
H	-2.157003	-0.338021	1.803569
H	-3.526356	0.150164	-2.240094
H	-4.348698	-1.184204	2.444389
H	-5.715831	-0.743658	-1.596782
H	5.484920	0.127957	1.711646
H	6.416169	1.101824	0.560733
H	6.680224	1.276482	2.294580

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	1.730572
S2	C9	1.835104
S2	P3	2.074160
P3	O6	1.479351
P3	O5	1.585478
P3	O4	1.625337
O4	C11	1.365379
O5	C16	1.443595
N7	C12	1.407508
N7	C13	1.353365
N7	N8	1.334204
N8	C14	1.314128
C9	C10	1.516329
C9	H23	1.088251
C9	H24	1.091941
C10	C15	1.518352
C10	H25	1.094198
C10	H26	1.091881
C11	C13	1.369733
C11	C14	1.403317
C12	C18	1.390312
C12	C17	1.389971
C13	H27	1.076917
C14	H31	1.079201
C15	H29	1.090339
C15	H28	1.091854
C15	H30	1.090369
C16	H33	1.088723
C16	C21	1.508467
C16	H32	1.091363
C17	H34	1.081670
C17	C19	1.384689
C18	H35	1.080598
C18	C20	1.384049
C19	H36	1.081453
C19	C22	1.385023
C20	H37	1.081560
C20	C22	1.385804
C21	H40	1.090797
C21	H39	1.089920
C21	H38	1.090355

Solvation input


CPCM Dielectric	-0.02636880Eh
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	-2079.47491727	Eh
Nuclear Repulsion	2294.83753409	Eh
Electronic Energy	-4374.31245136	Eh
One Electron Energy	-7421.05352302	Eh
Two Electron Energy	3046.74107165	Eh
Potential Energy	-4153.01810038	Eh
Kinetic Energy	2073.54318310	Eh
Virial Ratio	2.00286068
Dispersion correction	-0.021075236	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.86523	-28.58061	1.28462
y	-7.21246	6.81735	-0.39511
z	-0.39928	0.92339	0.52410
μ [Debye]			3.66674

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.47491727	Eh
Final Single Point Energy	-2079.49599251
CPCM Dielectric	-0.0263688	Eh
Nuclear Repulsion	2294.83753409	Eh
Dispersion correction	-0.021075236	Eh

Report data

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