pyrifenox_Z_CONF12_octanol

Title:	pyrifenox_Z_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434318
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_CONF12_octanol
Cl	-1.005331	-1.368693	2.507173
Cl	-4.197539	1.181856	-0.962862
O	0.669262	-3.027304	-0.790450
N	1.572321	-2.328706	-0.049815
N	1.750728	3.243206	0.039636
C	2.052114	-0.337115	1.159827
C	1.130999	-1.210106	0.354553
C	-0.210418	-0.672538	0.022390
C	2.332033	0.948108	0.430008
C	-1.244723	-0.656855	0.949014
C	-0.445657	-0.110860	-1.228647
C	3.305216	1.024858	-0.558635
C	1.585081	2.093992	0.680341
C	-2.476826	-0.090441	0.662540
C	-1.665402	0.460389	-1.544983
C	-2.669783	0.466067	-0.590181
C	3.492748	2.221414	-1.230747
C	2.689188	3.300883	-0.896568
C	1.250835	-4.231078	-1.253947
H	1.596792	-0.119643	2.129414
H	2.977615	-0.881285	1.352928
H	0.343780	-0.108390	-1.968496
H	3.910999	0.159147	-0.799542
H	0.815831	2.079251	1.446886
H	-3.267015	-0.088111	1.400505
H	-1.825251	0.896578	-2.520919
H	4.244656	2.318712	-2.001911
H	2.808042	4.249854	-1.407463
H	1.547985	-4.884569	-0.429789
H	2.116997	-4.045391	-1.893810
H	0.482233	-4.731664	-1.840325

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	1.729706
Cl2	C16	1.727797
O3	C19	1.414966
O3	N4	1.360917
N4	C7	1.268678
N5	C18	1.326843
N5	C13	1.326135
C6	C9	1.504257
C6	H21	1.090853
C6	H20	1.093028
C6	C7	1.503008
C7	C8	1.482805
C8	C10	1.388764
C8	C11	1.391371
C9	C12	1.389385
C9	C13	1.390559
C10	C14	1.385991
C11	H22	1.081940
C11	C15	1.383536
C12	C17	1.385153
C12	H23	1.083727
C13	H24	1.086073
C14	C16	1.384284
C14	H25	1.081201
C15	C16	1.385807
C15	H26	1.080862
C17	C18	1.386592
C17	H27	1.081446
C18	H28	1.084291
C19	H30	1.092768
C19	H29	1.092971
C19	H31	1.088657

Solvation input


CPCM Dielectric	-0.01920707Eh
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	-1645.86357843	Eh
Nuclear Repulsion	1625.97803208	Eh
Electronic Energy	-3271.84161051	Eh
One Electron Energy	-5487.84785426	Eh
Two Electron Energy	2216.00624375	Eh
Potential Energy	-3287.32401159	Eh
Kinetic Energy	1641.46043316	Eh
Virial Ratio	2.00268246
Dispersion correction	-0.016022489	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.84042	-20.73658	1.10383
y	-4.36559	3.56957	-0.79603
z	-8.17831	7.30655	-0.87176
μ [Debye]			4.10802

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86357843	Eh
Final Single Point Energy	-1645.87960092
CPCM Dielectric	-0.01920707	Eh
Nuclear Repulsion	1625.97803208	Eh
Dispersion correction	-0.016022489	Eh

Report data

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