pyrifenox_Z_CONF54_octanol

Title:	pyrifenox_Z_CONF54_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212855
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_CONF54_octanol
Cl	-0.895214	-0.330072	-2.402406
Cl	-5.301491	-0.923080	0.583979
O	0.891044	-1.992949	-0.334131
N	1.444122	-0.776546	-0.079021
N	4.569115	2.126172	-0.639262
C	1.057869	1.499466	0.537660
C	0.586975	0.106924	0.225585
C	-0.872011	-0.145152	0.294125
C	2.548608	1.643025	0.559741
C	-1.638401	-0.370208	-0.845296
C	-1.515628	-0.151676	1.526661
C	3.288777	1.390035	1.706910
C	3.249412	2.007309	-0.583631
C	-3.001182	-0.606391	-0.769914
C	-2.875410	-0.391164	1.632640
C	-3.603988	-0.619805	0.477391
C	4.667854	1.512541	1.663885
C	5.261351	1.879819	0.466201
C	1.884270	-2.887887	-0.792369
H	0.616745	2.178067	-0.199700
H	0.632720	1.805190	1.498602
H	-0.942125	0.022662	2.428155
H	2.792529	1.102659	2.626352
H	2.709371	2.217062	-1.502313
H	-3.579383	-0.778927	-1.666981
H	-3.353570	-0.401311	2.602071
H	5.274121	1.325493	2.539809
H	6.338720	1.981570	0.397340
H	1.380887	-3.837840	-0.964257
H	2.673986	-3.035594	-0.051501
H	2.333138	-2.552905	-1.730564

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	1.725842
Cl2	C16	1.727673
O3	C19	1.413292
O3	N4	1.360372
N4	C7	1.268071
N5	C18	1.327377
N5	C13	1.326212
C6	C7	1.502766
C6	C9	1.497798
C6	H20	1.094892
C6	H21	1.094362
C7	C8	1.482188
C8	C10	1.391504
C8	C11	1.390478
C9	C13	1.389651
C9	C12	1.388471
C10	C14	1.385149
C11	C15	1.384772
C11	H22	1.082585
C12	C17	1.385176
C12	H23	1.083615
C13	H24	1.086102
C14	C16	1.385397
C14	H25	1.081117
C15	C16	1.384811
C15	H26	1.080989
C17	C18	1.386210
C17	H27	1.081568
C18	H28	1.084352
C19	H30	1.092865
C19	H31	1.092660
C19	H29	1.088738

Solvation input


CPCM Dielectric	-0.02166253Eh
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	-1645.86306186	Eh
Nuclear Repulsion	1586.66133808	Eh
Electronic Energy	-3232.52439995	Eh
One Electron Energy	-5409.34673458	Eh
Two Electron Energy	2176.82233463	Eh
Potential Energy	-3287.32437794	Eh
Kinetic Energy	1641.46131608	Eh
Virial Ratio	2.00268160
Dispersion correction	-0.014508237	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.07012	-24.54153	-0.47141
y	1.65320	-1.81861	-0.16541
z	8.05645	-6.39933	1.65712
μ [Debye]			4.39931

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86306186	Eh
Final Single Point Energy	-1645.8775701
CPCM Dielectric	-0.02166253	Eh
Nuclear Repulsion	1586.66133808	Eh
Dispersion correction	-0.014508237	Eh

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