pyrifenox_E_CONF52_octanol

Title:	pyrifenox_E_CONF52_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213025
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_E_CONF52_octanol
Cl	-0.033814	-2.284716	-2.051467
Cl	-4.466031	-1.380106	0.817037
O	3.501257	-0.828354	0.665541
N	2.187001	-1.140586	0.829842
N	-0.238025	3.591861	-0.736078
C	1.795420	0.442149	-1.049931
C	1.413065	-0.557673	0.009786
C	-0.034493	-0.807555	0.213533
C	1.373093	1.818818	-0.612597
C	-0.797395	-1.540977	-0.688982
C	-0.682370	-0.261520	1.316957
C	2.102726	2.544227	0.321839
C	0.206240	2.396370	-1.099102
C	-2.159082	-1.726567	-0.516950
C	-2.041989	-0.429426	1.516918
C	-2.767506	-1.159493	0.590620
C	1.650639	3.795229	0.706174
C	0.475641	4.275316	0.148747
C	4.289386	-1.562222	1.583954
H	2.864912	0.415964	-1.251377
H	1.291225	0.187405	-1.983635
H	-0.111193	0.314321	2.032816
H	3.015563	2.138108	0.740525
H	-0.393879	1.863244	-1.830307
H	-2.729483	-2.306958	-1.228443
H	-2.523695	0.007354	2.380374
H	2.195673	4.390854	1.425266
H	0.095783	5.250945	0.430127
H	4.027462	-1.331681	2.619102
H	5.320654	-1.262521	1.405627
H	4.202250	-2.639402	1.423722

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	1.729904
Cl2	C16	1.727693
O3	C19	1.415342
O3	N4	1.360791
N4	C7	1.269353
N5	C18	1.326403
N5	C13	1.326030
C6	C7	1.506267
C6	C9	1.504938
C6	H21	1.091288
C6	H20	1.088613
C7	C8	1.483030
C8	C11	1.391202
C8	C10	1.390849
C9	C13	1.389892
C9	C12	1.389875
C10	C14	1.385002
C11	C15	1.384464
C11	H22	1.081799
C12	C17	1.384595
C12	H23	1.083283
C13	H24	1.085830
C14	C16	1.385086
C14	H25	1.080941
C15	C16	1.384702
C15	H26	1.080913
C17	C18	1.386300
C17	H27	1.081168
C18	H28	1.084121
C19	H31	1.092513
C19	H29	1.092376
C19	H30	1.088639

Solvation input


CPCM Dielectric	-0.01827076Eh
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	-1645.86317310	Eh
Nuclear Repulsion	1610.91077281	Eh
Electronic Energy	-3256.77394591	Eh
One Electron Energy	-5457.59481516	Eh
Two Electron Energy	2200.82086925	Eh
Potential Energy	-3287.32570016	Eh
Kinetic Energy	1641.46252706	Eh
Virial Ratio	2.00268093
Dispersion correction	-0.015671539	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.31666	-20.84423	1.47244
y	11.94930	-11.77710	0.17220
z	7.34132	-6.54330	0.79802
μ [Debye]			4.27940

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.8631731	Eh
Final Single Point Energy	-1645.87884464
CPCM Dielectric	-0.01827076	Eh
Nuclear Repulsion	1610.91077281	Eh
Dispersion correction	-0.015671539	Eh

Report data

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