pyrifenox_E_CONF20_octanol

Title:	pyrifenox_E_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213054
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_CONF20_octanol
Cl	-0.494332	-0.311859	-2.014229
Cl	-4.545280	-2.105194	0.971930
O	3.240205	-0.807235	-0.311487
N	1.952164	-1.236314	-0.260812
N	2.576153	3.521116	-0.837763
C	1.688419	0.604788	1.371790
C	1.232508	-0.570500	0.545718
C	-0.195489	-0.955742	0.611714
C	1.546491	1.864792	0.558777
C	-1.052887	-0.887536	-0.485238
C	-0.732873	-1.374587	1.827090
C	0.313786	2.482353	0.381905
C	2.642610	2.433552	-0.081707
C	-2.391433	-1.238561	-0.382785
C	-2.061020	-1.737552	1.955003
C	-2.879540	-1.666168	0.839335
C	0.231840	3.615272	-0.410001
C	1.390766	4.095321	-0.999229
C	3.968784	-1.565599	-1.257901
H	1.073939	0.675391	2.270525
H	2.720515	0.476392	1.697727
H	-0.091904	-1.429994	2.697894
H	-0.573611	2.089705	0.864165
H	3.625077	1.988185	0.034110
H	-3.040968	-1.172335	-1.244434
H	-2.446669	-2.069294	2.908700
H	-0.710943	4.121541	-0.566396
H	1.360461	4.980604	-1.624667
H	3.985175	-2.627534	-1.002575
H	4.987072	-1.181468	-1.234912
H	3.568294	-1.445848	-2.266960

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	1.726616
Cl2	C16	1.727720
O3	C19	1.414794
O3	N4	1.358575
N4	C7	1.269529
N5	C18	1.326998
N5	C13	1.326210
C6	C7	1.507167
C6	C9	1.506235
C6	H20	1.091006
C6	H21	1.089928
C7	C8	1.480521
C8	C10	1.393947
C8	C11	1.393324
C9	C13	1.391109
C9	C12	1.390046
C10	C14	1.387595
C11	C15	1.382780
C11	H22	1.082687
C12	C17	1.384679
C12	H23	1.083615
C13	H24	1.084899
C14	C16	1.383717
C14	H25	1.081074
C15	C16	1.385563
C15	H26	1.080887
C17	C18	1.385910
C17	H27	1.081484
C18	H28	1.084351
C19	H29	1.092321
C19	H31	1.092215
C19	H30	1.088575

Solvation input


CPCM Dielectric	-0.02024741Eh
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	-1645.86150264	Eh
Nuclear Repulsion	1622.20863085	Eh
Electronic Energy	-3268.07013349	Eh
One Electron Energy	-5480.31371705	Eh
Two Electron Energy	2212.24358357	Eh
Potential Energy	-3287.31680985	Eh
Kinetic Energy	1641.45530721	Eh
Virial Ratio	2.00268432
Dispersion correction	-0.015958450	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.52692	-20.92600	-0.39909
y	7.40430	-7.72761	-0.32331
z	3.79483	-2.46113	1.33370
μ [Debye]			3.63268

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86150264	Eh
Final Single Point Energy	-1645.87746109
CPCM Dielectric	-0.02024741	Eh
Nuclear Repulsion	1622.20863085	Eh
Dispersion correction	-0.015958450	Eh

Report data

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