pyrifenox_Z_CONF9_octanol

Title:	pyrifenox_Z_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212850
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_CONF9_octanol
Cl	-0.426439	-1.385538	-2.675186
Cl	-4.350415	1.141789	-0.037054
O	0.504036	-2.976260	0.961714
N	1.533441	-2.271942	0.418462
N	3.278708	2.172502	1.938125
C	2.233825	-0.293651	-0.699288
C	1.170963	-1.172593	-0.100949
C	-0.219659	-0.659223	-0.082776
C	2.343042	0.996345	0.067540
C	-1.019983	-0.666796	-1.217893
C	-0.738436	-0.094452	1.078217
C	1.602841	2.121959	-0.271191
C	3.161771	1.085174	1.188509
C	-2.292947	-0.118407	-1.221143
C	-2.005829	0.459442	1.106803
C	-2.769681	0.444001	-0.049452
C	1.712631	3.263478	0.506248
C	2.562690	3.238434	1.600281
C	0.993708	-4.154654	1.573287
H	3.183217	-0.830802	-0.687062
H	1.995090	-0.083576	-1.744670
H	-0.134831	-0.072849	1.975923
H	0.950542	2.111470	-1.136382
H	3.755772	0.226934	1.488991
H	-2.897165	-0.133543	-2.117561
H	-2.386724	0.899760	2.017514
H	1.152287	4.157647	0.269528
H	2.671846	4.115828	2.227865
H	0.126100	-4.659690	1.994630
H	1.697908	-3.932922	2.378770
H	1.473560	-4.819779	0.850928

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	1.729910
Cl2	C16	1.727941
O3	C19	1.415066
O3	N4	1.360464
N4	C7	1.268758
N5	C18	1.327792
N5	C13	1.325851
C6	C9	1.504674
C6	C7	1.503404
C6	H21	1.092680
C6	H20	1.090883
C7	C8	1.482467
C8	C11	1.391402
C8	C10	1.388908
C9	C13	1.390963
C9	C12	1.389116
C10	C14	1.386066
C11	C15	1.383438
C11	H22	1.081980
C12	C17	1.385471
C12	H23	1.083586
C13	H24	1.086141
C14	C16	1.384355
C14	H25	1.081145
C15	C16	1.385869
C15	H26	1.080905
C17	C18	1.385690
C17	H27	1.081462
C18	H28	1.084249
C19	H31	1.092910
C19	H30	1.092642
C19	H29	1.088731

Solvation input


CPCM Dielectric	-0.01879099Eh
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	-1645.86324303	Eh
Nuclear Repulsion	1624.10486162	Eh
Electronic Energy	-3269.96810465	Eh
One Electron Energy	-5483.78442652	Eh
Two Electron Energy	2213.81632187	Eh
Potential Energy	-3287.32437926	Eh
Kinetic Energy	1641.46113623	Eh
Virial Ratio	2.00268182
Dispersion correction	-0.016016912	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.35493	-17.82929	-0.47436
y	-2.34062	2.49893	0.15831
z	10.67482	-10.95999	-0.28517
μ [Debye]			1.46325

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86324303	Eh
Final Single Point Energy	-1645.87925994
CPCM Dielectric	-0.01879099	Eh
Nuclear Repulsion	1624.10486162	Eh
Dispersion correction	-0.016016912	Eh

Report data

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