pyrifenox_Z_CONF1_octanol

Title:	pyrifenox_Z_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212893
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_CONF1_octanol
Cl	0.416054	-0.400105	-1.934110
Cl	-4.477483	0.966695	-0.245321
O	0.481210	-3.124888	-0.170862
N	1.385045	-2.416006	0.561802
N	1.600071	3.108842	0.387251
C	1.839722	-0.397132	1.743638
C	0.941277	-1.288549	0.936073
C	-0.408780	-0.767401	0.613207
C	2.165054	0.850781	0.966337
C	-0.743755	-0.319346	-0.660334
C	-1.366065	-0.666686	1.616796
C	3.212614	0.878780	0.054034
C	1.392868	2.000533	1.086634
C	-1.990363	0.218466	-0.936063
C	-2.624020	-0.144919	1.366807
C	-2.920285	0.296561	0.087491
C	3.445575	2.032677	-0.674268
C	2.607414	3.119418	-0.475684
C	1.078873	-4.302201	-0.674710
H	1.339777	-0.132145	2.679309
H	2.750566	-0.937508	2.001930
H	-1.126434	-1.007226	2.616446
H	3.839525	0.005655	-0.083555
H	0.565763	2.026968	1.790007
H	-2.229811	0.568785	-1.930638
H	-3.356759	-0.083520	2.159457
H	4.256642	2.091161	-1.387330
H	2.757794	4.036642	-1.034296
H	1.419862	-4.963786	0.125292
H	1.918318	-4.082310	-1.338846
H	0.305286	-4.812319	-1.245971

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	1.724582
Cl2	C16	1.727631
O3	C19	1.413198
O3	N4	1.362435
N4	C7	1.268136
N5	C13	1.326808
N5	C18	1.326465
C6	C9	1.505764
C6	C7	1.501329
C6	H20	1.093455
C6	H21	1.090118
C7	C8	1.482731
C8	C10	1.390995
C8	C11	1.390586
C9	C13	1.390206
C9	C12	1.389411
C10	C14	1.385388
C11	C15	1.384625
C11	H22	1.082908
C12	C17	1.384259
C12	H23	1.083649
C13	H24	1.086064
C14	C16	1.385105
C14	H25	1.081313
C15	C16	1.385398
C15	H26	1.081189
C17	C18	1.386707
C17	H27	1.081530
C18	H28	1.084418
C19	H30	1.092747
C19	H29	1.092690
C19	H31	1.088575

Solvation input


CPCM Dielectric	-0.02052353Eh
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	-1645.86332655	Eh
Nuclear Repulsion	1655.44584056	Eh
Electronic Energy	-3301.30916710	Eh
One Electron Energy	-5547.11342075	Eh
Two Electron Energy	2245.80425364	Eh
Potential Energy	-3287.32676169	Eh
Kinetic Energy	1641.46343514	Eh
Virial Ratio	2.00268047
Dispersion correction	-0.016747621	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.21337	-16.47424	0.73913
y	-7.36788	6.28680	-1.08108
z	7.05925	-6.53859	0.52065
μ [Debye]			3.58215

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86332655	Eh
Final Single Point Energy	-1645.88007417
CPCM Dielectric	-0.02052353	Eh
Nuclear Repulsion	1655.44584056	Eh
Dispersion correction	-0.016747621	Eh

Report data

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