pyrifenox_Z_CONF17_octanol

Title:	pyrifenox_Z_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212885
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_CONF17_octanol
Cl	-0.530018	-0.993870	-2.742415
Cl	-4.190412	1.226370	0.481265
O	0.503459	-3.194147	0.598965
N	1.538030	-2.454870	0.113120
N	1.659849	3.199040	0.218752
C	2.263719	-0.375639	-0.785719
C	1.197031	-1.285151	-0.241422
C	-0.167653	-0.727708	-0.077356
C	2.327659	0.904607	0.001134
C	-1.014620	-0.505441	-1.154803
C	-0.607811	-0.348455	1.187517
C	2.978240	0.976175	1.226548
C	1.684321	2.052793	-0.447274
C	-2.255414	0.093137	-0.999977
C	-1.840547	0.249870	1.374051
C	-2.651624	0.469111	0.271645
C	2.963004	2.168752	1.931062
C	2.287942	3.250524	1.386344
C	0.970977	-4.458786	1.027073
H	3.220577	-0.898658	-0.757923
H	2.052919	-0.151142	-1.834361
H	0.032858	-0.511667	2.044068
H	3.491853	0.109562	1.626133
H	1.164396	2.041862	-1.400887
H	-2.896571	0.259702	-1.854270
H	-2.159250	0.542312	2.364769
H	3.463394	2.262367	2.885246
H	2.255288	4.197400	1.913623
H	1.721068	-4.370335	1.816533
H	1.387318	-5.041433	0.201697
H	0.103545	-4.983096	1.424669

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	1.730293
Cl2	C16	1.727788
O3	C19	1.414624
O3	N4	1.361217
N4	C7	1.268946
N5	C18	1.326809
N5	C13	1.325923
C6	C9	1.504080
C6	C7	1.503760
C6	H21	1.092925
C6	H20	1.090825
C7	C8	1.483247
C8	C11	1.391932
C8	C10	1.388398
C9	C13	1.390426
C9	C12	1.389251
C10	C14	1.386303
C11	C15	1.382905
C11	H22	1.082023
C12	C17	1.385212
C12	H23	1.083736
C13	H24	1.086195
C14	C16	1.383966
C14	H25	1.081038
C15	C16	1.386078
C15	H26	1.081025
C17	C18	1.386599
C17	H27	1.081490
C18	H28	1.084280
C19	H30	1.092732
C19	H29	1.092569
C19	H31	1.088771

Solvation input


CPCM Dielectric	-0.01926255Eh
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	-1645.86302534	Eh
Nuclear Repulsion	1632.46794393	Eh
Electronic Energy	-3278.33096927	Eh
One Electron Energy	-5500.83744979	Eh
Two Electron Energy	2222.50648051	Eh
Potential Energy	-3287.32357476	Eh
Kinetic Energy	1641.46054942	Eh
Virial Ratio	2.00268205
Dispersion correction	-0.016221180	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.42567	-18.54164	0.88404
y	-6.21879	5.30417	-0.91462
z	10.98289	-9.83912	1.14377
μ [Debye]			4.34808

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86302534	Eh
Final Single Point Energy	-1645.87924652
CPCM Dielectric	-0.01926255	Eh
Nuclear Repulsion	1632.46794393	Eh
Dispersion correction	-0.016221180	Eh

Report data

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