pyrifenox_Z_CONF50_octanol

Title:	pyrifenox_Z_CONF50_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212858
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_Z_CONF50_octanol
Cl	-0.504602	-1.242242	-2.334546
Cl	-5.319263	-0.677125	-0.054637
O	0.867263	-2.013596	0.425127
N	1.448726	-0.789075	0.306484
N	4.217693	2.499442	1.871134
C	1.104253	1.558619	-0.003237
C	0.609380	0.146817	0.142694
C	-0.856318	-0.062833	0.072648
C	2.557498	1.744621	0.310003
C	-1.464250	-0.694694	-1.007649
C	-1.668456	0.388699	1.107046
C	3.560644	1.359090	-0.571364
C	2.953083	2.309093	1.516293
C	-2.835078	-0.886124	-1.060790
C	-3.040768	0.205521	1.084327
C	-3.608903	-0.435801	-0.003441
C	4.884097	1.552088	-0.214199
C	5.161735	2.123224	1.019036
C	1.853294	-3.024005	0.365873
H	0.886489	1.884435	-1.026367
H	0.499479	2.207426	0.636950
H	-1.219790	0.884241	1.958674
H	3.311554	0.917091	-1.528353
H	2.200717	2.630557	2.230685
H	-3.289164	-1.378423	-1.909581
H	-3.650944	0.555859	1.904965
H	5.690259	1.265649	-0.875778
H	6.188295	2.285886	1.328035
H	2.346750	-3.053109	-0.608803
H	1.331857	-3.966898	0.522495
H	2.609339	-2.904069	1.145761

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	1.726670
Cl2	C16	1.728059
O3	C19	1.413044
O3	N4	1.360745
N4	C7	1.267763
N5	C13	1.327171
N5	C18	1.326207
C6	C7	1.503123
C6	C9	1.498211
C6	H20	1.095615
C6	H21	1.093865
C7	C8	1.482272
C8	C10	1.391356
C8	C11	1.390478
C9	C12	1.389872
C9	C13	1.389335
C10	C14	1.385149
C11	C15	1.384670
C11	H22	1.082651
C12	C17	1.384320
C12	H23	1.083161
C13	H24	1.086163
C14	C16	1.385490
C14	H25	1.081202
C15	C16	1.384670
C15	H26	1.080971
C17	C18	1.387137
C17	H27	1.081495
C18	H28	1.084327
C19	H29	1.092858
C19	H31	1.092801
C19	H30	1.088795

Solvation input


CPCM Dielectric	-0.02081396Eh
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	-1645.86269498	Eh
Nuclear Repulsion	1585.18817459	Eh
Electronic Energy	-3231.05086957	Eh
One Electron Energy	-5406.26473570	Eh
Two Electron Energy	2175.21386614	Eh
Potential Energy	-3287.32308096	Eh
Kinetic Energy	1641.46038597	Eh
Virial Ratio	2.00268195
Dispersion correction	-0.014511248	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.30003	-23.57657	-0.27654
y	3.78734	-3.90313	-0.11579
z	7.07528	-7.71322	-0.63793
μ [Debye]			1.79163

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86269498	Eh
Final Single Point Energy	-1645.87720623
CPCM Dielectric	-0.02081396	Eh
Nuclear Repulsion	1585.18817459	Eh
Dispersion correction	-0.014511248	Eh

Report data

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