pyrifenox_Z_CONF21_octanol

Title:	pyrifenox_Z_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212880
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_CONF21_octanol
Cl	-0.830108	-1.218384	-2.689876
Cl	-4.473134	0.886466	0.634478
O	0.700635	-2.903216	0.627282
N	1.599955	-2.111454	-0.016687
N	1.974175	3.258584	0.755580
C	2.040008	-0.032398	-1.077293
C	1.115825	-1.001247	-0.393829
C	-0.276628	-0.566360	-0.131031
C	2.420230	1.074613	-0.131465
C	-1.243349	-0.599180	-1.128620
C	-0.644196	-0.080528	1.119579
C	3.468556	0.921986	0.768387
C	1.709148	2.268718	-0.087312
C	-2.538003	-0.157005	-0.910813
C	-1.929799	0.369682	1.367391
C	-2.864122	0.326836	0.345059
C	3.761569	1.952084	1.645767
C	2.982607	3.098757	1.602756
C	1.332301	-4.088959	1.071359
H	2.930639	-0.565650	-1.411710
H	1.555929	0.381590	-1.964564
H	0.087651	-0.046000	1.915750
H	4.050273	0.007697	0.779959
H	0.884800	2.432025	-0.775244
H	-3.274017	-0.194657	-1.702002
H	-2.194522	0.747770	2.344900
H	4.575949	1.870991	2.352854
H	3.185363	3.922568	2.277919
H	1.742558	-4.667399	0.240369
H	0.559952	-4.678163	1.562810
H	2.128433	-3.881053	1.790295

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	1.729654
Cl2	C16	1.727967
O3	C19	1.414989
O3	N4	1.360279
N4	C7	1.268534
N5	C13	1.326854
N5	C18	1.326720
C6	C9	1.504870
C6	C7	1.503298
C6	H21	1.092231
C6	H20	1.090604
C7	C8	1.482267
C8	C11	1.391102
C8	C10	1.389536
C9	C13	1.390494
C9	C12	1.389970
C10	C14	1.385311
C11	C15	1.384513
C11	H22	1.081980
C12	C17	1.384469
C12	H23	1.083722
C13	H24	1.086034
C14	C16	1.384800
C14	H25	1.081256
C15	C16	1.385625
C15	H26	1.080996
C17	C18	1.386900
C17	H27	1.081556
C18	H28	1.084260
C19	H31	1.092666
C19	H29	1.092450
C19	H30	1.088673

Solvation input


CPCM Dielectric	-0.01901410Eh
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	-1645.86364386	Eh
Nuclear Repulsion	1615.06591370	Eh
Electronic Energy	-3260.92955755	Eh
One Electron Energy	-5465.99987337	Eh
Two Electron Energy	2205.07031582	Eh
Potential Energy	-3287.32076182	Eh
Kinetic Energy	1641.45711796	Eh
Virial Ratio	2.00268452
Dispersion correction	-0.015649133	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.32707	-21.30072	1.02635
y	-3.82777	2.97678	-0.85099
z	9.61600	-8.97502	0.64098
μ [Debye]			3.76018

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86364386	Eh
Final Single Point Energy	-1645.87929299
CPCM Dielectric	-0.0190141	Eh
Nuclear Repulsion	1615.0659137	Eh
Dispersion correction	-0.015649133	Eh

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