pyrifenox_Z_CONF13_octanol

Title:	pyrifenox_Z_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434317
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_CONF13_octanol
Cl	-0.726449	-1.196332	-2.713421
Cl	-4.355940	1.051642	0.529164
O	0.625439	-3.018623	0.631667
N	1.583225	-2.253638	0.036155
N	1.792503	3.239163	0.584758
C	2.127721	-0.170610	-0.978110
C	1.154452	-1.120607	-0.339283
C	-0.229539	-0.635522	-0.119841
C	2.378638	1.009117	-0.077525
C	-1.158119	-0.590117	-1.151965
C	-0.614861	-0.159354	1.129420
C	3.319253	0.952072	0.943958
C	1.643028	2.182757	-0.203209
C	-2.431669	-0.076123	-0.968757
C	-1.879901	0.359506	1.343030
C	-2.775563	0.398224	0.285809
C	3.488973	2.051031	1.769611
C	2.699925	3.170316	1.550449
C	1.185580	-4.239267	1.074721
H	3.059171	-0.697369	-1.186818
H	1.727891	0.173497	-1.934983
H	0.090854	-0.184884	1.949642
H	3.915012	0.058348	1.089126
H	0.896687	2.272739	-0.987228
H	-3.138272	-0.049792	-1.786719
H	-2.159174	0.728671	2.320063
H	4.218200	2.043931	2.568430
H	2.806048	4.047123	2.179322
H	0.376651	-4.785356	1.557216
H	1.985752	-4.080374	1.801523
H	1.569446	-4.838293	0.245846

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	1.729734
Cl2	C16	1.727359
O3	C19	1.414223
O3	N4	1.362788
N4	C7	1.268290
N5	C18	1.326919
N5	C13	1.326359
C6	H20	1.090245
C6	H21	1.092648
C6	C9	1.505247
C6	C7	1.502613
C7	C8	1.482867
C8	C11	1.391353
C8	C10	1.389101
C9	C12	1.389762
C9	C13	1.390809
C10	C14	1.385527
C11	C15	1.383897
C11	H22	1.082335
C12	C17	1.384998
C12	H23	1.083857
C13	H24	1.086189
C14	C16	1.384631
C14	H25	1.081223
C15	C16	1.386155
C15	H26	1.081143
C17	C18	1.386877
C17	H27	1.081635
C18	H28	1.084220
C19	H30	1.092595
C19	H31	1.092346
C19	H29	1.088752

Solvation input


CPCM Dielectric	-0.01916621Eh
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	-1645.86366995	Eh
Nuclear Repulsion	1621.81135775	Eh
Electronic Energy	-3267.67502771	Eh
One Electron Energy	-5479.50907121	Eh
Two Electron Energy	2211.83404351	Eh
Potential Energy	-3287.31830643	Eh
Kinetic Energy	1641.45463648	Eh
Virial Ratio	2.00268605
Dispersion correction	-0.015882042	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.26142	-20.24446	1.01696
y	-4.61386	3.76751	-0.84635
z	10.26539	-9.45384	0.81156
μ [Debye]			3.94522

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86366995	Eh
Final Single Point Energy	-1645.879552
CPCM Dielectric	-0.01916621	Eh
Nuclear Repulsion	1621.81135775	Eh
Dispersion correction	-0.015882042	Eh

Report data

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