pyrifenox_Z_CONF38_octanol

Title:	pyrifenox_Z_CONF38_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212867
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_CONF38_octanol
Cl	-0.612314	-0.270430	-2.380819
Cl	-5.353919	-0.841237	0.061330
O	0.857124	-2.102102	0.174107
N	1.415139	-0.868793	0.315590
N	4.526275	1.934729	1.786474
C	1.018163	1.481964	0.518720
C	0.556142	0.060745	0.376482
C	-0.906375	-0.168510	0.297863
C	2.507719	1.638671	0.524383
C	-1.543352	-0.333466	-0.926272
C	-1.679425	-0.212624	1.451320
C	3.248194	1.590669	-0.650630
C	3.206655	1.812992	1.711558
C	-2.910076	-0.537306	-1.016396
C	-3.047965	-0.419474	1.393375
C	-3.647975	-0.581289	0.155576
C	4.624811	1.719079	-0.587546
C	5.217480	1.885002	0.655699
C	1.872595	-3.073392	0.017289
H	0.577231	2.063186	-0.297743
H	0.585817	1.898033	1.434214
H	-1.205474	-0.087948	2.416373
H	2.752853	1.455005	-1.604833
H	2.665878	1.857644	2.652294
H	-3.386860	-0.662424	-1.978656
H	-3.632253	-0.455411	2.302138
H	5.232107	1.688964	-1.481990
H	6.293895	1.986328	0.738696
H	1.364125	-4.031167	-0.081123
H	2.536674	-3.113609	0.884317
H	2.469282	-2.897781	-0.881253

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	1.728153
Cl2	C16	1.728207
O3	C19	1.413923
O3	N4	1.361047
N4	C7	1.267132
N5	C13	1.327339
N5	C18	1.326231
C6	C7	1.501186
C6	C9	1.497787
C6	H20	1.094921
C6	H21	1.094608
C7	C8	1.482462
C8	C10	1.389769
C8	C11	1.389250
C9	C12	1.389699
C9	C13	1.388627
C10	C14	1.384777
C11	C15	1.385296
C11	H22	1.082359
C12	C17	1.384031
C12	H23	1.083638
C13	H24	1.086010
C14	C16	1.385622
C14	H25	1.081167
C15	C16	1.385042
C15	H26	1.080988
C17	C18	1.387244
C17	H27	1.081548
C18	H28	1.084355
C19	H30	1.092866
C19	H31	1.092819
C19	H29	1.088834

Solvation input


CPCM Dielectric	-0.02097318Eh
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	-1645.86348217	Eh
Nuclear Repulsion	1587.26338161	Eh
Electronic Energy	-3233.12686378	Eh
One Electron Energy	-5410.42703937	Eh
Two Electron Energy	2177.30017559	Eh
Potential Energy	-3287.32639105	Eh
Kinetic Energy	1641.46290887	Eh
Virial Ratio	2.00268089
Dispersion correction	-0.014707507	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.18260	-23.71818	-0.53558
y	1.18631	-1.20568	-0.01937
z	6.94030	-7.35416	-0.41385
μ [Debye]			1.72111

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86348217	Eh
Final Single Point Energy	-1645.87818968
CPCM Dielectric	-0.02097318	Eh
Nuclear Repulsion	1587.26338161	Eh
Dispersion correction	-0.014707507	Eh

Report data

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