pyrifenox_Z_CONF14_gas

Title:	pyrifenox_Z_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212930
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_CONF14_gas
Cl	-0.535303	-1.498717	-2.582617
Cl	-4.423976	1.027291	0.105975
O	0.562179	-2.923749	0.945117
N	1.561789	-2.204511	0.373935
N	3.379316	2.141538	1.929675
C	2.198430	-0.212232	-0.750812
C	1.167946	-1.103808	-0.116678
C	-0.228503	-0.609879	-0.054799
C	2.368255	1.053360	0.045258
C	-1.085485	-0.721088	-1.141751
C	-0.705758	0.016524	1.090965
C	1.666040	2.213568	-0.249317
C	3.208530	1.083081	1.154606
C	-2.378208	-0.223180	-1.106797
C	-1.991366	0.523805	1.153565
C	-2.818691	0.398424	0.048925
C	1.834453	3.329014	0.554637
C	2.702879	3.241145	1.631284
C	1.072148	-4.140858	1.440709
H	3.140220	-0.758903	-0.811344
H	1.894146	0.026814	-1.773152
H	-0.052301	0.114719	1.947514
H	0.992367	2.242875	-1.097251
H	3.772025	0.194348	1.423978
H	-3.028650	-0.323630	-1.963763
H	-2.346713	1.010493	2.050478
H	1.303834	4.249194	0.353024
H	2.860109	4.094102	2.282111
H	1.829174	-3.982162	2.212582
H	1.501575	-4.755393	0.646103
H	0.225065	-4.666679	1.877174

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	1.727282
Cl2	C16	1.725013
O3	C19	1.409622
O3	N4	1.357488
N4	C7	1.267817
N5	C18	1.325043
N5	C13	1.322963
C6	C9	1.504756
C6	C7	1.502974
C6	H21	1.093120
C6	H20	1.090634
C7	C8	1.482520
C8	C11	1.390298
C8	C10	1.388615
C9	C13	1.391976
C9	C12	1.387791
C10	C14	1.385737
C11	C15	1.383489
C11	H22	1.081815
C12	C17	1.385253
C12	H23	1.083368
C13	H24	1.086248
C14	C16	1.384236
C14	H25	1.080535
C15	C16	1.385791
C15	H26	1.080551
C17	C18	1.386021
C17	H27	1.081173
C18	H28	1.084358
C19	H29	1.092731
C19	H30	1.092456
C19	H31	1.088365

Total SCF energy

	Value	Units
Total Energy	-1645.84612256	Eh
Nuclear Repulsion	1620.94421567	Eh
Electronic Energy	-3266.79033824	Eh
One Electron Energy	-5477.13326478	Eh
Two Electron Energy	2210.34292654	Eh
Potential Energy	-3287.34235219	Eh
Kinetic Energy	1641.49622963	Eh
Virial Ratio	2.00264996
Dispersion correction	-0.015889866	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.07092	-18.36943	-0.29851
y	-1.55311	1.57772	0.02460
z	9.72934	-9.92268	-0.19334
μ [Debye]			0.90616

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.84612256	Eh
Final Single Point Energy	-1645.86201243
Nuclear Repulsion	1620.94421567	Eh
Dispersion correction	-0.015889866	Eh

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