pyrifenox_E_CONF70_water

Title:	pyrifenox_E_CONF70_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212942
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_CONF70_water
Cl	0.024826	-0.326309	2.541120
Cl	-4.349599	-1.057722	-0.460082
O	3.613408	-1.571730	-0.044215
N	2.266016	-1.750376	-0.138962
N	-0.173315	3.614260	0.272650
C	2.214699	0.703247	0.176739
C	1.610720	-0.665264	-0.017682
C	0.137637	-0.803329	-0.113849
C	1.305444	1.805791	-0.281189
C	-0.683520	-0.627485	0.994244
C	-0.469301	-1.074354	-1.334603
C	1.074324	2.030790	-1.633593
C	0.653650	2.634691	0.621450
C	-2.063057	-0.705787	0.905493
C	-1.846193	-1.158741	-1.456537
C	-2.629523	-0.967270	-0.330877
C	0.216483	3.047826	-2.013354
C	-0.385592	3.808263	-1.023148
C	4.287525	-2.803572	-0.228185
H	2.474268	0.837574	1.230226
H	3.157183	0.756154	-0.371509
H	0.146234	-1.211244	-2.213330
H	1.562597	1.418941	-2.382714
H	0.814849	2.503110	1.685737
H	-2.679724	-0.571828	1.782931
H	-2.295370	-1.365404	-2.417418
H	0.016703	3.251914	-3.055974
H	-1.064201	4.609788	-1.289994
H	5.349925	-2.579522	-0.157120
H	4.082483	-3.236889	-1.208773
H	4.026757	-3.527181	0.546551

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	1.727798
Cl2	C16	1.727292
O3	C19	1.416232
O3	N4	1.362482
N4	C7	1.273417
N5	C13	1.328566
N5	C18	1.327325
C6	C7	1.508447
C6	C9	1.500682
C6	H20	1.093277
C6	H21	1.091628
C7	C8	1.482661
C8	C10	1.390356
C8	C11	1.389989
C9	C12	1.390337
C9	C13	1.388045
C10	C14	1.384605
C11	C15	1.384854
C11	H22	1.081565
C12	C17	1.383644
C12	H23	1.083491
C13	H24	1.084438
C14	C16	1.384871
C14	H25	1.080796
C15	C16	1.384694
C15	H26	1.080630
C17	C18	1.386098
C17	H27	1.081027
C18	H28	1.083586
C19	H31	1.091708
C19	H30	1.091494
C19	H29	1.088091

Solvation input


CPCM Dielectric	-0.02323069Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1645.85622014	Eh
Nuclear Repulsion	1638.00571822	Eh
Electronic Energy	-3283.86193836	Eh
One Electron Energy	-5511.97928620	Eh
Two Electron Energy	2228.11734784	Eh
Potential Energy	-3287.32183538	Eh
Kinetic Energy	1641.46561524	Eh
Virial Ratio	2.00267481
Dispersion correction	-0.016398892	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.77044	-19.62972	1.14072
y	2.22258	-2.74893	-0.52635
z	-10.10507	8.53070	-1.57437
μ [Debye]			5.11964

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.85622014	Eh
Final Single Point Energy	-1645.87261903
CPCM Dielectric	-0.02323069	Eh
Nuclear Repulsion	1638.00571822	Eh
Dispersion correction	-0.016398892	Eh

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