pyrifenox_Z_CONF14_octanol

Title:	pyrifenox_Z_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434316
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H12Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
pyrifenox_Z_CONF14_octanol
Cl	-0.518173	-1.407286	-2.672290
Cl	-4.441630	1.035300	0.045711
O	0.559982	-2.907935	0.944920
N	1.553366	-2.186946	0.357448
N	3.511356	2.097316	1.850082
C	2.169147	-0.204367	-0.800398
C	1.147379	-1.102226	-0.160156
C	-0.254213	-0.623367	-0.102566
C	2.366359	1.037112	0.026952
C	-1.089889	-0.679543	-1.210872
C	-0.753840	-0.053644	1.064254
C	1.606894	2.184258	-0.165111
C	3.300765	1.055819	1.057541
C	-2.380328	-0.175243	-1.182462
C	-2.038089	0.458278	1.123559
C	-2.838070	0.393619	-0.006164
C	1.813054	3.277868	0.660766
C	2.776320	3.185379	1.652354
C	1.100330	-4.058213	1.567011
H	3.107893	-0.750978	-0.899937
H	1.844524	0.068018	-1.807258
H	-0.124090	0.002962	1.942117
H	0.867472	2.228698	-0.955730
H	3.913345	0.178340	1.242614
H	-3.012732	-0.230061	-2.057555
H	-2.404848	0.902683	2.038081
H	1.241510	4.187589	0.537373
H	2.963199	4.024425	2.313143
H	1.817378	-3.798777	2.349506
H	1.582044	-4.723535	0.846191
H	0.259383	-4.580073	2.020525

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	1.729801
Cl2	C16	1.727961
O3	C19	1.414960
O3	N4	1.360794
N4	C7	1.268604
N5	C13	1.325589
N5	C18	1.327876
C6	C7	1.503353
C6	C9	1.504882
C6	H20	1.090842
C6	H21	1.092401
C7	C8	1.482256
C8	C10	1.389191
C8	C11	1.391287
C9	C13	1.391251
C9	C12	1.389107
C10	C14	1.385770
C11	C15	1.383791
C11	H22	1.081865
C12	C17	1.385842
C12	H23	1.083420
C13	H24	1.086037
C14	C16	1.384489
C14	H25	1.081077
C15	H26	1.080906
C15	C16	1.385794
C17	H27	1.081425
C17	C18	1.385526
C18	H28	1.084234
C19	H31	1.088671
C19	H29	1.092595
C19	H30	1.092833

Solvation input


CPCM Dielectric	-0.01896521Eh
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	-1645.86337146	Eh
Nuclear Repulsion	1619.00899079	Eh
Electronic Energy	-3264.87236225	Eh
One Electron Energy	-5473.57564690	Eh
Two Electron Energy	2208.70328466	Eh
Potential Energy	-3287.32435365	Eh
Kinetic Energy	1641.46098219	Eh
Virial Ratio	2.00268199
Dispersion correction	-0.015835351	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.02057	-18.57758	-0.55701
y	-1.67474	1.91625	0.24152
z	10.56866	-10.78021	-0.21154
μ [Debye]			1.63415

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.86337146	Eh
Final Single Point Energy	-1645.87920681
CPCM Dielectric	-0.01896521	Eh
Nuclear Repulsion	1619.00899079	Eh
Dispersion correction	-0.015835351	Eh

Report data

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