pyrifenox_Z_CONF16_octanol

Title:	pyrifenox_Z_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434314
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_CONF16_octanol
Cl	-0.748420	-1.199387	-2.712946
Cl	-4.385529	1.017551	0.542380
O	0.643412	-2.991368	0.643251
N	1.586626	-2.222340	0.031965
N	1.823375	3.236320	0.630630
C	2.107347	-0.145300	-1.002663
C	1.143781	-1.097236	-0.351398
C	-0.242225	-0.622187	-0.124889
C	2.386536	1.018532	-0.090226
C	-1.177297	-0.591137	-1.151681
C	-0.625574	-0.143465	1.123883
C	3.356432	0.941628	0.901922
C	1.649859	2.195066	-0.172706
C	-2.455583	-0.090710	-0.963431
C	-1.895056	0.362273	1.342501
C	-2.797826	0.384664	0.291157
C	3.551685	2.024517	1.742812
C	2.757892	3.147997	1.568418
C	1.221314	-4.203537	1.087886
H	3.030707	-0.675920	-1.237559
H	1.690402	0.213943	-1.946463
H	0.084035	-0.157205	1.940612
H	3.954508	0.044817	1.013080
H	0.881809	2.300190	-0.933353
H	-3.166770	-0.075480	-1.777535
H	-2.172260	0.733971	2.318992
H	4.304125	2.001822	2.519346
H	2.884227	4.012437	2.210568
H	2.023348	-4.031581	1.809672
H	1.608343	-4.800034	0.258235
H	0.422413	-4.758613	1.576908

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	1.729581
Cl2	C16	1.727559
O3	C19	1.414576
O3	N4	1.361884
N4	C7	1.268439
N5	C18	1.326864
N5	C13	1.326524
C6	H20	1.090563
C6	H21	1.092546
C6	C9	1.504989
C6	C7	1.502926
C7	C8	1.482562
C8	C11	1.391245
C8	C10	1.389110
C9	C12	1.389594
C9	C13	1.390586
C10	C14	1.385597
C11	C15	1.383889
C11	H22	1.082026
C12	C17	1.384871
C12	H23	1.083661
C13	H24	1.086064
C14	C16	1.384594
C14	H25	1.081103
C15	C16	1.385936
C15	H26	1.080988
C17	C18	1.386625
C17	H27	1.081520
C18	H28	1.084239
C19	H29	1.092613
C19	H30	1.092667
C19	H31	1.088804

Solvation input


CPCM Dielectric	-0.01913729Eh
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	-1645.86369990	Eh
Nuclear Repulsion	1620.44729233	Eh
Electronic Energy	-3266.31099222	Eh
One Electron Energy	-5476.77539043	Eh
Two Electron Energy	2210.46439820	Eh
Potential Energy	-3287.32242287	Eh
Kinetic Energy	1641.45872298	Eh
Virial Ratio	2.00268357
Dispersion correction	-0.015833226	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.51498	-20.49237	1.02262
y	-4.45763	3.61024	-0.84738
z	10.17354	-9.40794	0.76559
μ [Debye]			3.89645

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.8636999	Eh
Final Single Point Energy	-1645.87953312
CPCM Dielectric	-0.01913729	Eh
Nuclear Repulsion	1620.44729233	Eh
Dispersion correction	-0.015833226	Eh

Report data

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