pyrifenox_E_CONF34_octanol

Title:	pyrifenox_E_CONF34_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213044
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H12Cl2N2O
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

31
pyrifenox_E_CONF34_octanol
Cl	-0.045847	-2.377657	-1.981181
Cl	-4.528398	-1.445820	0.804499
O	3.408245	-0.554863	0.727619
N	2.116017	-0.940279	0.893248
N	-0.188755	3.613385	-0.501299
C	1.694342	0.421576	-1.139483
C	1.331045	-0.497817	-0.001612
C	-0.105062	-0.794327	0.209550
C	1.416753	1.841188	-0.719474
C	-0.842115	-1.590633	-0.661516
C	-0.774637	-0.220930	1.286235
C	2.378390	2.632668	-0.102309
C	0.150484	2.393125	-0.892380
C	-2.199859	-1.803256	-0.490686
C	-2.131024	-0.415496	1.485305
C	-2.831327	-1.201228	0.585698
C	2.036974	3.912962	0.303174
C	0.740580	4.354663	0.088399
C	4.224830	-1.153431	1.716143
H	2.738051	0.301374	-1.426630
H	1.091432	0.175196	-2.014424
H	-0.224830	0.401896	1.979060
H	3.381414	2.257009	0.056929
H	-0.627008	1.813522	-1.380954
H	-2.750202	-2.429473	-1.178752
H	-2.628765	0.047650	2.325496
H	2.760303	4.560544	0.779571
H	0.442941	5.349169	0.401623
H	5.235255	-0.793150	1.532008
H	4.218816	-2.243356	1.642224
H	3.921946	-0.860908	2.724128

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	1.730597
Cl2	C16	1.728511
O3	C19	1.415017
O3	N4	1.358614
N4	C7	1.269932
N5	C18	1.326989
N5	C13	1.325542
C6	C7	1.507322
C6	C9	1.506241
C6	H21	1.090745
C6	H20	1.089142
C7	C8	1.481523
C8	C11	1.391533
C8	C10	1.391440
C9	C13	1.392109
C9	C12	1.389992
C10	C14	1.384868
C11	C15	1.384655
C11	H22	1.081761
C12	C17	1.385689
C12	H23	1.082836
C13	H24	1.085881
C14	C16	1.385566
C14	H25	1.080953
C15	C16	1.384591
C15	H26	1.080820
C17	C18	1.386314
C17	H27	1.081444
C18	H28	1.084316
C19	H30	1.092445
C19	H31	1.092402
C19	H29	1.088424

Solvation input


CPCM Dielectric	-0.01810187Eh
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	-1645.86312824	Eh
Nuclear Repulsion	1608.68261210	Eh
Electronic Energy	-3254.54574035	Eh
One Electron Energy	-5453.15662773	Eh
Two Electron Energy	2198.61088739	Eh
Potential Energy	-3287.31591442	Eh
Kinetic Energy	1641.45278618	Eh
Virial Ratio	2.00268685
Dispersion correction	-0.015683467	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.72736	-21.16552	1.56184
y	13.29542	-13.10369	0.19173
z	6.66938	-6.19080	0.47858
μ [Debye]			4.18058

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86312824	Eh
CPCM Dielectric	-0.01810187	Eh
Nuclear Repulsion	1608.6826121	Eh
Dispersion correction	-0.015683467	Eh

Report data

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