pyrifenox_E_CONF61_octanol

Title:	pyrifenox_E_CONF61_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213015
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_E_CONF61_octanol
Cl	-0.691337	-2.065321	-2.189618
Cl	-4.452970	-1.806066	1.614854
O	3.239390	-0.445947	0.071454
N	2.017811	-0.890909	0.456178
N	2.873605	3.745575	-0.352093
C	1.233583	0.520093	-1.412598
C	1.070774	-0.451445	-0.270067
C	-0.286955	-0.827167	0.182438
C	1.413057	1.912864	-0.865451
C	-1.187470	-1.517502	-0.624920
C	-0.709346	-0.470485	1.460851
C	0.339020	2.624704	-0.342284
C	2.658341	2.532601	-0.843736
C	-2.468884	-1.825255	-0.199577
C	-1.982641	-0.767278	1.915887
C	-2.853996	-1.436861	1.073416
C	0.553307	3.889475	0.179534
C	1.839687	4.404784	0.155294
C	4.241367	-0.962116	0.927007
H	2.083956	0.242595	-2.037062
H	0.350150	0.495867	-2.049883
H	-0.029009	0.062632	2.111325
H	-0.658613	2.201819	-0.348596
H	3.521737	2.021296	-1.255646
H	-3.147454	-2.366087	-0.844395
H	-2.285580	-0.473496	2.910997
H	-0.260678	4.469307	0.592677
H	2.040165	5.391897	0.556502
H	5.186670	-0.571194	0.555438
H	4.274023	-2.053645	0.901768
H	4.102012	-0.630763	1.958545

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	1.730472
Cl2	C16	1.728058
O3	C19	1.415047
O3	N4	1.355824
N4	C7	1.271786
N5	C18	1.327021
N5	C13	1.326408
C6	C7	1.508566
C6	C9	1.507114
C6	H20	1.090915
C6	H21	1.089575
C7	C8	1.479647
C8	C11	1.392830
C8	C10	1.392593
C9	C13	1.391143
C9	C12	1.390674
C10	C14	1.384793
C11	C15	1.384350
C11	H22	1.081753
C12	C17	1.384868
C12	H23	1.083579
C13	H24	1.084691
C14	C16	1.385522
C14	H25	1.081086
C15	C16	1.384687
C15	H26	1.080890
C17	C18	1.385967
C17	H27	1.081418
C18	H28	1.084228
C19	H31	1.092376
C19	H30	1.092309
C19	H29	1.088339

Solvation input


CPCM Dielectric	-0.01835067Eh
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	-1645.86335560	Eh
Nuclear Repulsion	1597.40446214	Eh
Electronic Energy	-3243.26781774	Eh
One Electron Energy	-5430.34368849	Eh
Two Electron Energy	2187.07587075	Eh
Potential Energy	-3287.31407111	Eh
Kinetic Energy	1641.45071551	Eh
Virial Ratio	2.00268826
Dispersion correction	-0.015346973	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.22972	-21.81449	-0.58477
y	13.56691	-13.50953	0.05738
z	3.59692	-3.29690	0.30002
μ [Debye]			1.67694

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.8633556	Eh
Final Single Point Energy	-1645.87870257
CPCM Dielectric	-0.01835067	Eh
Nuclear Repulsion	1597.40446214	Eh
Dispersion correction	-0.015346973	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License