pyrifenox_E_CONF57_gas

Title:	pyrifenox_E_CONF57_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213087
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_CONF57_gas
Cl	-0.046267	-1.103848	2.884032
Cl	-4.609669	-1.931054	0.212724
O	3.214646	-0.676832	-0.612929
N	1.943407	-1.145692	-0.526695
N	2.549830	3.420971	-1.857734
C	1.577387	0.918564	0.785749
C	1.182689	-0.400071	0.165399
C	-0.238343	-0.811433	0.200849
C	1.467600	2.004992	-0.252584
C	-0.905974	-1.110006	1.385462
C	-0.962984	-0.892713	-0.985202
C	0.237249	2.546112	-0.606347
C	2.589814	2.488198	-0.919465
C	-2.247220	-1.455562	1.401698
C	-2.303267	-1.236246	-0.998102
C	-2.937873	-1.509639	0.202499
C	0.182650	3.518691	-1.590301
C	1.368316	3.920604	-2.186629
C	3.998120	-1.555363	-1.390371
H	0.918573	1.143907	1.623858
H	2.591953	0.868861	1.181169
H	-0.457906	-0.670383	-1.915345
H	-0.668993	2.212853	-0.113900
H	3.571051	2.096758	-0.673588
H	-2.740635	-1.690458	2.333950
H	-2.848311	-1.288306	-1.929851
H	-0.758281	3.961925	-1.886667
H	1.365423	4.681789	-2.959112
H	4.050570	-2.551606	-0.946251
H	4.996967	-1.124287	-1.420100
H	3.616734	-1.641141	-2.410094

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	1.727671
Cl2	C16	1.724122
O3	C19	1.410696
O3	N4	1.357687
N4	C7	1.270290
N5	C18	1.324304
N5	C13	1.323636
C6	C7	1.509774
C6	C9	1.506823
C6	H21	1.090033
C6	H20	1.089606
C7	C8	1.479800
C8	C11	1.392274
C8	C10	1.392187
C9	C13	1.391971
C9	C12	1.389864
C10	C14	1.385140
C11	C15	1.383669
C11	H22	1.081527
C12	C17	1.384578
C12	H23	1.083900
C13	H24	1.084669
C14	C16	1.384920
C14	H25	1.080615
C15	C16	1.385248
C15	H26	1.080712
C17	C18	1.386703
C17	H27	1.081499
C18	H28	1.084500
C19	H31	1.092084
C19	H29	1.092014
C19	H30	1.088304

Total SCF energy

	Value	Units
Total Energy	-1645.84637141	Eh
Nuclear Repulsion	1600.80811894	Eh
Electronic Energy	-3246.65449034	Eh
One Electron Energy	-5436.81173061	Eh
Two Electron Energy	2190.15724026	Eh
Potential Energy	-3287.32253317	Eh
Kinetic Energy	1641.47616176	Eh
Virial Ratio	2.00266237
Dispersion correction	-0.015428244	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.13951	-19.43148	-0.29197
y	9.80178	-9.90449	-0.10272
z	-12.72797	12.66142	-0.06655
μ [Debye]			0.80470

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.84637141	Eh
Final Single Point Energy	-1645.86179965
Nuclear Repulsion	1600.80811894	Eh
Dispersion correction	-0.015428244	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License