pyrifenox_E_CONF12_octanol

Title:	pyrifenox_E_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213063
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H12Cl2N2O
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

31
pyrifenox_E_CONF12_octanol
Cl	-0.378047	-0.213010	-1.990510
Cl	-4.539751	-1.938501	0.884131
O	3.305948	-0.928660	-0.281629
N	2.005128	-1.314681	-0.233877
N	2.365753	3.419981	-0.952678
C	1.771722	0.539779	1.394702
C	1.301088	-0.628926	0.569378
C	-0.141290	-0.962289	0.612992
C	1.528787	1.798708	0.604765
C	-0.981739	-0.817277	-0.489238
C	-0.710016	-1.399839	1.806814
C	0.279604	2.406358	0.568126
C	2.534484	2.357313	-0.178046
C	-2.335138	-1.113946	-0.414483
C	-2.054135	-1.710096	1.907532
C	-2.854984	-1.563815	0.786357
C	0.090553	3.513207	-0.242323
C	1.162041	3.978144	-0.987765
C	4.006494	-1.691283	-1.244811
H	1.209981	0.572955	2.329908
H	2.825302	0.443317	1.653748
H	-0.082425	-1.512674	2.681793
H	-0.537729	2.023057	1.167243
H	3.527534	1.919981	-0.170720
H	-2.970676	-0.989942	-1.280071
H	-2.464300	-2.058882	2.844680
H	-0.868864	4.009156	-0.297760
H	1.043338	4.839780	-1.635200
H	5.033405	-1.330878	-1.226313
H	3.599257	-1.547290	-2.248228
H	4.000201	-2.756954	-1.004848

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	1.727252
Cl2	C16	1.728696
O3	C19	1.414241
O3	N4	1.357728
N4	C7	1.269311
N5	C18	1.327290
N5	C13	1.325816
C6	C7	1.506163
C6	C9	1.505962
C6	H20	1.091450
C6	H21	1.089239
C7	C8	1.481043
C8	C10	1.393662
C8	C11	1.392878
C9	C13	1.391495
C9	C12	1.389618
C10	C14	1.387548
C11	C15	1.383134
C11	H22	1.082677
C12	C17	1.384804
C12	H23	1.083464
C13	H24	1.085109
C14	C16	1.383705
C14	H25	1.080985
C15	C16	1.385565
C15	H26	1.080802
C17	C18	1.385618
C17	H27	1.081443
C18	H28	1.084287
C19	H30	1.092438
C19	H31	1.092372
C19	H29	1.088476

Solvation input


CPCM Dielectric	-0.02026970Eh
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	-1645.86108567	Eh
Nuclear Repulsion	1631.97659278	Eh
Electronic Energy	-3277.83767845	Eh
One Electron Energy	-5499.87475674	Eh
Two Electron Energy	2222.03707829	Eh
Potential Energy	-3287.32007604	Eh
Kinetic Energy	1641.45899037	Eh
Virial Ratio	2.00268182
Dispersion correction	-0.016321095	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.17935	-20.52411	-0.34476
y	6.31714	-6.65512	-0.33798
z	4.14757	-2.71172	1.43585
μ [Debye]			3.85043

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86108567	Eh
CPCM Dielectric	-0.0202697	Eh
Nuclear Repulsion	1631.97659278	Eh
Dispersion correction	-0.016321095	Eh

Report data

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