pyrifenox_Z_CONF8_octanol

Title:	pyrifenox_Z_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212851
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_CONF8_octanol
Cl	-0.855118	-1.253871	2.564239
Cl	-4.117323	1.304769	-0.832423
O	0.614715	-3.108579	-0.828079
N	1.567132	-2.412756	-0.150996
N	3.225157	2.254901	-1.368179
C	2.145194	-0.431568	1.029289
C	1.164260	-1.287853	0.275580
C	-0.178626	-0.721845	0.002873
C	2.272177	0.920710	0.383470
C	-1.150629	-0.606092	0.987274
C	-0.466312	-0.212861	-1.260168
C	1.519823	2.009493	0.804778
C	3.106864	1.108697	-0.712758
C	-2.367459	0.012762	0.746737
C	-1.672196	0.406714	-1.531907
C	-2.611200	0.517506	-0.518567
C	1.631148	3.212159	0.126945
C	2.495222	3.283320	-0.953905
C	1.151198	-4.331175	-1.296090
H	1.815650	-0.315725	2.064543
H	3.106971	-0.945798	1.057140
H	0.274642	-0.286398	-2.045136
H	0.854193	1.921086	1.655116
H	3.714200	0.283988	-1.074111
H	-3.106438	0.096054	1.530958
H	-1.870948	0.800907	-2.518213
H	1.059288	4.079157	0.427742
H	2.602266	4.209200	-1.507496
H	1.994094	-4.173335	-1.972783
H	0.348163	-4.823034	-1.842191
H	1.468102	-4.977495	-0.474125

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	1.730249
Cl2	C16	1.728206
O3	C19	1.414775
O3	N4	1.360040
N4	C7	1.268732
N5	C18	1.327431
N5	C13	1.325652
C6	C7	1.504504
C6	C9	1.503949
C6	H20	1.092598
C6	H21	1.090973
C7	C8	1.482591
C8	C11	1.391798
C8	C10	1.388249
C9	C13	1.390596
C9	C12	1.388879
C10	C14	1.386187
C11	C15	1.382704
C11	H22	1.081941
C12	C17	1.385011
C12	H23	1.083491
C13	H24	1.086084
C14	C16	1.383897
C14	H25	1.080754
C15	C16	1.385951
C15	H26	1.080597
C17	C18	1.385613
C17	H27	1.081290
C18	H28	1.084055
C19	H31	1.092604
C19	H29	1.092383
C19	H30	1.088585

Solvation input


CPCM Dielectric	-0.01864399Eh
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	-1645.86271781	Eh
Nuclear Repulsion	1633.42880852	Eh
Electronic Energy	-3279.29152633	Eh
One Electron Energy	-5502.46847692	Eh
Two Electron Energy	2223.17695060	Eh
Potential Energy	-3287.33551605	Eh
Kinetic Energy	1641.47279824	Eh
Virial Ratio	2.00267438
Dispersion correction	-0.016334829	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.28220	-18.66226	-0.38006
y	-3.76672	3.77395	0.00724
z	-6.72739	7.04746	0.32007
μ [Debye]			1.26311

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86271781	Eh
Final Single Point Energy	-1645.87905264
CPCM Dielectric	-0.01864399	Eh
Nuclear Repulsion	1633.42880852	Eh
Dispersion correction	-0.016334829	Eh

Report data

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