pyrifenox_Z_CONF25_octanol

Title:	pyrifenox_Z_CONF25_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434309
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H12Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
pyrifenox_Z_CONF25_octanol
Cl	-1.059242	-2.427342	1.577458
Cl	-4.399235	1.120221	-0.651480
O	0.831803	-2.455253	-1.212296
N	1.674611	-1.884058	-0.312096
N	2.233344	3.584360	0.902484
C	2.023883	-0.159166	1.280572
C	1.171552	-0.877873	0.274786
C	-0.205031	-0.384190	0.032394
C	2.443865	1.197871	0.785276
C	-1.303242	-1.028206	0.592782
C	-0.438881	0.743173	-0.746943
C	3.361844	1.329172	-0.251092
C	1.913150	2.365348	1.319310
C	-2.596872	-0.576831	0.394824
C	-1.722656	1.217883	-0.963370
C	-2.789519	0.548767	-0.389259
C	3.705755	2.594563	-0.692764
C	3.112279	3.691204	-0.084350
C	1.414508	-3.629153	-1.743524
H	1.468610	-0.057713	2.216090
H	2.904322	-0.768758	1.489844
H	0.392523	1.258943	-1.207616
H	3.802099	0.449740	-0.706622
H	1.191243	2.307770	2.128272
H	-3.435354	-1.093462	0.840351
H	-1.881886	2.094184	-1.575501
H	4.419545	2.733846	-1.493055
H	3.360444	4.695514	-0.408371
H	2.356180	-3.420231	-2.257067
H	0.700472	-4.022899	-2.465020
H	1.587581	-4.383056	-0.971889

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	1.728208
Cl2	C16	1.728151
O3	C19	1.414139
O3	N4	1.359025
N4	C7	1.268821
N5	C18	1.325814
N5	C13	1.327501
C6	C9	1.504411
C6	H21	1.091132
C6	H20	1.092618
C6	C7	1.501537
C7	C8	1.482382
C8	C11	1.390323
C8	C10	1.390992
C9	C12	1.390678
C9	C13	1.389192
C10	C14	1.384343
C11	C15	1.385738
C11	H22	1.081421
C12	C17	1.383677
C12	H23	1.083851
C13	H24	1.085764
C14	H25	1.080950
C14	C16	1.385233
C15	H26	1.080723
C15	C16	1.384022
C17	H27	1.081370
C17	C18	1.387445
C18	H28	1.084073
C19	H29	1.092758
C19	H31	1.092586
C19	H30	1.088779

Solvation input


CPCM Dielectric	-0.01876165Eh
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	-1645.86367868	Eh
Nuclear Repulsion	1614.24024172	Eh
Electronic Energy	-3260.10392040	Eh
One Electron Energy	-5464.25333514	Eh
Two Electron Energy	2204.14941474	Eh
Potential Energy	-3287.33404477	Eh
Kinetic Energy	1641.47036609	Eh
Virial Ratio	2.00267645
Dispersion correction	-0.015625489	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.81252	-21.86888	0.94364
y	0.87994	-1.42525	-0.54532
z	-5.83124	5.06523	-0.76602
μ [Debye]			3.38604

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86367868	Eh
Final Single Point Energy	-1645.87930417
CPCM Dielectric	-0.01876165	Eh
Nuclear Repulsion	1614.24024172	Eh
Dispersion correction	-0.015625489	Eh

Report data

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