pyrifenox_E_CONF44_octanol

Title:	pyrifenox_E_CONF44_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213034
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H12Cl2N2O
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

31
pyrifenox_E_CONF44_octanol
Cl	-0.076592	-1.452630	-2.391082
Cl	-4.339384	-1.034353	0.819697
O	3.631178	-1.380313	0.537440
N	2.287927	-1.544399	0.669676
N	-0.386951	3.310930	-0.944006
C	2.119419	0.508515	-0.723489
C	1.596280	-0.670451	0.060332
C	0.128184	-0.809125	0.232094
C	1.352862	1.756319	-0.386201
C	-0.725429	-1.116828	-0.822041
C	-0.442680	-0.590382	1.482061
C	1.597564	2.452769	0.791256
C	0.345040	2.238201	-1.213523
C	-2.098944	-1.190485	-0.657233
C	-1.810888	-0.658929	1.679654
C	-2.627382	-0.953200	0.600488
C	0.841958	3.575622	1.083318
C	-0.140759	3.962708	0.184913
C	4.314122	-2.344123	1.317167
H	3.179460	0.653478	-0.517489
H	2.042218	0.297571	-1.792779
H	0.198396	-0.347327	2.319006
H	2.372661	2.122155	1.473057
H	0.122996	1.729809	-2.147095
H	-2.740610	-1.435706	-1.492145
H	-2.229016	-0.479955	2.660307
H	1.007792	4.142497	1.989256
H	-0.752537	4.835068	0.385984
H	4.082351	-2.245336	2.380271
H	5.376057	-2.156269	1.169091
H	4.086563	-3.362707	0.993979

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	1.730792
Cl2	C16	1.727886
O3	C19	1.415386
O3	N4	1.359682
N4	C7	1.270221
N5	C18	1.326606
N5	C13	1.326348
C6	C7	1.509308
C6	C9	1.502793
C6	H21	1.092629
C6	H20	1.089558
C7	C8	1.484600
C8	C11	1.391457
C8	C10	1.390876
C9	C13	1.390100
C9	C12	1.389722
C10	C14	1.385327
C11	C15	1.384101
C11	H22	1.081911
C12	C17	1.384572
C12	H23	1.083944
C13	H24	1.085966
C14	C16	1.384707
C14	H25	1.081178
C15	C16	1.384867
C15	H26	1.080992
C17	C18	1.386615
C17	H27	1.081467
C18	H28	1.084303
C19	H31	1.092587
C19	H29	1.092551
C19	H30	1.088541

Solvation input


CPCM Dielectric	-0.01933736Eh
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	-1645.86240406	Eh
Nuclear Repulsion	1629.26932205	Eh
Electronic Energy	-3275.13172611	Eh
One Electron Energy	-5494.44171539	Eh
Two Electron Energy	2219.30998928	Eh
Potential Energy	-3287.31397282	Eh
Kinetic Energy	1641.45156876	Eh
Virial Ratio	2.00268716
Dispersion correction	-0.016145616	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.74651	-20.33068	1.41583
y	7.07388	-6.99596	0.07792
z	9.07492	-7.76520	1.30973
μ [Debye]			4.90641

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86240406	Eh
CPCM Dielectric	-0.01933736	Eh
Nuclear Repulsion	1629.26932205	Eh
Dispersion correction	-0.016145616	Eh

Report data

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