pyrifenox_Z_CONF4_gas

Title:	pyrifenox_Z_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212909
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_CONF4_gas
Cl	-0.971668	-1.561018	2.445305
Cl	-4.299938	1.079010	-0.822199
O	0.673087	-2.992234	-0.881034
N	1.577946	-2.296907	-0.146446
N	3.469623	2.179056	-1.307458
C	2.053280	-0.333289	1.102269
C	1.126969	-1.195600	0.291279
C	-0.231348	-0.672654	0.007932
C	2.300342	0.979944	0.411020
C	-1.256568	-0.763856	0.939727
C	-0.499871	-0.031714	-1.196493
C	1.583696	2.126221	0.724703
C	3.229943	1.073619	-0.620987
C	-2.512887	-0.231005	0.697745
C	-1.743984	0.510096	-1.464571
C	-2.742962	0.405351	-0.509727
C	1.824825	3.290953	0.014872
C	2.777564	3.264348	-0.991736
C	1.239724	-4.210286	-1.308902
H	1.616091	-0.157559	2.088747
H	2.987581	-0.875616	1.253208
H	0.286899	0.051615	-1.934283
H	0.842284	2.106294	1.514648
H	3.809044	0.198337	-0.902473
H	-3.296677	-0.315814	1.436712
H	-1.934860	1.008936	-2.403941
H	1.284919	4.201823	0.234284
H	2.991553	4.156597	-1.569671
H	1.521190	-4.845993	-0.466172
H	2.117254	-4.052338	-1.940577
H	0.469226	-4.712869	-1.890424

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	1.727252
Cl2	C16	1.725001
O3	C19	1.409893
O3	N4	1.357155
N4	C7	1.268014
N5	C18	1.325324
N5	C13	1.323133
C6	C9	1.504475
C6	C7	1.503109
C6	H20	1.093231
C6	H21	1.090788
C7	C8	1.482829
C8	C11	1.390521
C8	C10	1.388393
C9	C13	1.392110
C9	C12	1.387779
C10	C14	1.385938
C11	C15	1.383200
C11	H22	1.081797
C12	C17	1.385137
C12	H23	1.083560
C13	H24	1.086605
C14	C16	1.384150
C14	H25	1.080552
C15	C16	1.385877
C15	H26	1.080598
C17	C18	1.386246
C17	H27	1.081353
C18	H28	1.084393
C19	H30	1.092712
C19	H29	1.092493
C19	H31	1.088313

Total SCF energy

	Value	Units
Total Energy	-1645.84617534	Eh
Nuclear Repulsion	1624.16021027	Eh
Electronic Energy	-3270.00638561	Eh
One Electron Energy	-5483.58386568	Eh
Two Electron Energy	2213.57748007	Eh
Potential Energy	-3287.33873178	Eh
Kinetic Energy	1641.49255644	Eh
Virial Ratio	2.00265223
Dispersion correction	-0.015989639	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.22011	-19.49512	-0.27501
y	-1.87265	1.86355	-0.00910
z	-6.36852	6.55484	0.18632
μ [Debye]			0.84466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.84617534	Eh
Final Single Point Energy	-1645.86216498
Nuclear Repulsion	1624.16021027	Eh
Dispersion correction	-0.015989639	Eh

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