pyrifenox_E_CONF4_octanol

Title:	pyrifenox_E_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213039
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H12Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
pyrifenox_E_CONF4_octanol
Cl	0.179911	0.270941	1.967390
Cl	-4.546933	-1.702616	0.431707
O	3.410676	-1.129415	-0.243087
N	2.115913	-1.431619	0.043282
N	2.082081	3.430250	0.056042
C	1.562482	0.185316	-1.765030
C	1.274054	-0.825441	-0.686241
C	-0.153841	-1.066997	-0.370805
C	1.280562	1.553182	-1.203231
C	-0.746112	-0.603350	0.801715
C	-0.965410	-1.718203	-1.295421
C	0.012568	2.118484	-1.244712
C	2.275295	2.260351	-0.535160
C	-2.095624	-0.795350	1.058377
C	-2.313014	-1.928507	-1.062652
C	-2.863992	-1.461887	0.119811
C	-0.203474	3.336669	-0.621316
C	0.861029	3.950104	0.018786
C	4.273897	-1.822397	0.637736
H	2.590976	0.114296	-2.114834
H	0.912385	-0.007906	-2.620864
H	-0.532248	-2.076616	-2.220668
H	-0.798537	1.614383	-1.756571
H	3.280026	1.852325	-0.481004
H	-2.537560	-0.423927	1.972442
H	-2.919034	-2.444809	-1.793851
H	-1.178413	3.804614	-0.629734
H	0.723452	4.903146	0.517187
H	4.099853	-1.542956	1.679446
H	5.285854	-1.533145	0.359979
H	4.175564	-2.905775	0.537068

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	C10	1.726471
Cl2	C16	1.728444
O3	C19	1.414646
O3	N4	1.360054
N4	C7	1.268220
N5	C18	1.327631
N5	C13	1.324959
C6	C7	1.506189
C6	C9	1.505375
C6	H21	1.091977
C6	H20	1.088672
C7	C8	1.482138
C8	C10	1.393039
C8	C11	1.391987
C9	C13	1.391366
C9	C12	1.388919
C10	C14	1.387055
C11	C15	1.383635
C11	H22	1.082669
C12	C17	1.385378
C12	H23	1.083517
C13	H24	1.085773
C14	C16	1.384040
C14	H25	1.081100
C15	C16	1.385471
C15	H26	1.080963
C17	C18	1.385352
C17	H27	1.081457
C18	H28	1.084260
C19	H29	1.092492
C19	H31	1.092479
C19	H30	1.088519

Solvation input


CPCM Dielectric	-0.02053462Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1645.86123783	Eh
Nuclear Repulsion	1643.85220095	Eh
Electronic Energy	-3289.71343878	Eh
One Electron Energy	-5523.66249524	Eh
Two Electron Energy	2233.94905646	Eh
Potential Energy	-3287.32274784	Eh
Kinetic Energy	1641.46151001	Eh
Virial Ratio	2.00268037
Dispersion correction	-0.016749278	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.28099	-18.81186	-0.53088
y	3.22223	-3.88908	-0.66684
z	-9.43093	8.00212	-1.42880
μ [Debye]			4.22886

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86123783	Eh
Final Single Point Energy	-1645.8779871
CPCM Dielectric	-0.02053462	Eh
Nuclear Repulsion	1643.85220095	Eh
Dispersion correction	-0.016749278	Eh

Report data

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