pyrifenox_E_CONF16_octanol

Title:	pyrifenox_E_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213059
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_CONF16_octanol
Cl	-0.398802	-0.239503	-1.996083
Cl	-4.541222	-1.971103	0.899880
O	3.292656	-0.897377	-0.287204
N	1.992865	-1.290667	-0.240807
N	2.416366	3.436054	-0.925577
C	1.755880	0.552354	1.399549
C	1.287328	-0.615549	0.569688
C	-0.152389	-0.958727	0.615732
C	1.535467	1.811717	0.603429
C	-0.994558	-0.833625	-0.488233
C	-0.716701	-1.388140	1.814804
C	0.287162	2.418336	0.529551
C	2.563677	2.372602	-0.147575
C	-2.344861	-1.142399	-0.409157
C	-2.057927	-1.709138	1.919251
C	-2.860469	-1.583277	0.796903
C	0.120845	3.525981	-0.284739
C	1.213951	3.993222	-0.996787
C	3.992868	-1.652248	-1.257451
H	1.182437	0.593388	2.326858
H	2.805410	0.447561	1.672300
H	-0.087688	-1.486027	2.690604
H	-0.547224	2.032419	1.103158
H	3.556412	1.936106	-0.112654
H	-2.982026	-1.033986	-1.275851
H	-2.465680	-2.050962	2.860150
H	-0.837027	4.021180	-0.367119
H	1.116095	4.857024	-1.644832
H	3.989567	-2.719446	-1.024107
H	5.019273	-1.290549	-1.239778
H	3.583190	-1.503612	-2.259139

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	1.726707
Cl2	C16	1.727988
O3	C19	1.414746
O3	N4	1.358781
N4	C7	1.269043
N5	C18	1.327143
N5	C13	1.325865
C6	C7	1.507384
C6	C9	1.506116
C6	H20	1.091065
C6	H21	1.089444
C7	C8	1.480769
C8	C10	1.394144
C8	C11	1.393060
C9	C13	1.391336
C9	C12	1.389860
C10	C14	1.387412
C11	C15	1.383053
C11	H22	1.082712
C12	C17	1.384777
C12	H23	1.083585
C13	H24	1.085021
C14	C16	1.383765
C14	H25	1.081153
C15	C16	1.385489
C15	H26	1.080924
C17	C18	1.385715
C17	H27	1.081447
C18	H28	1.084293
C19	H29	1.092416
C19	H31	1.092386
C19	H30	1.088414

Solvation input


CPCM Dielectric	-0.02023609Eh
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	-1645.86110168	Eh
Nuclear Repulsion	1630.40704703	Eh
Electronic Energy	-3276.26814871	Eh
One Electron Energy	-5496.73146895	Eh
Two Electron Energy	2220.46332024	Eh
Potential Energy	-3287.31779290	Eh
Kinetic Energy	1641.45669123	Eh
Virial Ratio	2.00268323
Dispersion correction	-0.016258333	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.22732	-20.59124	-0.36392
y	6.57148	-6.90546	-0.33398
z	4.05104	-2.64155	1.40949
μ [Debye]			3.79626

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86110168	Eh
Final Single Point Energy	-1645.87736001
CPCM Dielectric	-0.02023609	Eh
Nuclear Repulsion	1630.40704703	Eh
Dispersion correction	-0.016258333	Eh

Report data

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