pyrifenox_E_CONF15_octanol

Title:	pyrifenox_E_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213060
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H12Cl2N2O
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

31
pyrifenox_E_CONF15_octanol
Cl	0.349814	-1.207085	-2.099731
Cl	-4.437820	-1.178841	0.268428
O	3.569775	-1.336215	0.528122
N	2.236046	-1.556679	0.384382
N	-0.344677	3.663585	0.526764
C	1.973571	0.775394	1.210236
C	1.509411	-0.567671	0.708160
C	0.047009	-0.761974	0.567384
C	1.263734	1.883866	0.484803
C	-0.571767	-1.051341	-0.646808
C	-0.769308	-0.593336	1.683562
C	1.490274	2.119699	-0.866378
C	0.331167	2.691418	1.124669
C	-1.948882	-1.184256	-0.747386
C	-2.144352	-0.722415	1.612539
C	-2.721497	-1.019652	0.388864
C	0.790084	3.130456	-1.502647
C	-0.118645	3.872827	-0.763563
C	4.297768	-2.443535	0.031326
H	1.773033	0.844017	2.283926
H	3.052271	0.875888	1.094275
H	-0.318593	-0.362854	2.640438
H	2.207938	1.521954	-1.415621
H	0.126313	2.544713	2.181038
H	-2.408115	-1.405854	-1.700805
H	-2.751162	-0.591075	2.497519
H	0.942079	3.341258	-2.552378
H	-0.686332	4.668127	-1.233741
H	4.118542	-2.601095	-1.034731
H	4.061791	-3.362061	0.573442
H	5.349718	-2.206163	0.180246

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	1.727586
Cl2	C16	1.727892
O3	C19	1.415252
O3	N4	1.359448
N4	C7	1.269239
N5	C18	1.326581
N5	C13	1.326410
C6	C7	1.507099
C6	C9	1.502941
C6	H20	1.094411
C6	H21	1.089559
C7	C8	1.481955
C8	C10	1.393154
C8	C11	1.393078
C9	C12	1.390190
C9	C13	1.389694
C10	C14	1.387165
C11	C15	1.382914
C11	H22	1.082533
C12	C17	1.384462
C12	H23	1.083517
C13	H24	1.086003
C14	C16	1.383869
C14	H25	1.081207
C15	C16	1.385217
C15	H26	1.081045
C17	C18	1.386776
C17	H27	1.081423
C18	H28	1.084361
C19	H29	1.092440
C19	H30	1.092367
C19	H31	1.088633

Solvation input


CPCM Dielectric	-0.02015648Eh
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	-1645.86132495	Eh
Nuclear Repulsion	1636.37887671	Eh
Electronic Energy	-3282.24020166	Eh
One Electron Energy	-5508.75503792	Eh
Two Electron Energy	2226.51483626	Eh
Potential Energy	-3287.31505761	Eh
Kinetic Energy	1641.45373266	Eh
Virial Ratio	2.00268518
Dispersion correction	-0.016232183	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.19410	-18.92110	1.27300
y	6.24575	-6.48970	-0.24395
z	5.78813	-5.61563	0.17250
μ [Debye]			3.32364

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86132495	Eh
CPCM Dielectric	-0.02015648	Eh
Nuclear Repulsion	1636.37887671	Eh
Dispersion correction	-0.016232183	Eh

Report data

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