pyrifenox_Z_CONF26_gas

Title:	pyrifenox_Z_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212917
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_CONF26_gas
Cl	-0.981503	-1.439944	-2.498830
Cl	-4.361805	0.896035	0.941510
O	0.837100	-2.745381	0.199978
N	1.701257	-1.878414	-0.385632
N	2.180403	3.647966	0.573622
C	2.078362	0.320097	-1.193071
C	1.205275	-0.724206	-0.558687
C	-0.173561	-0.338937	-0.173417
C	2.448686	1.396480	-0.209092
C	-1.251821	-0.619132	-1.004575
C	-0.424270	0.337186	1.014849
C	3.315672	1.132578	0.845163
C	1.913959	2.676993	-0.287242
C	-2.543343	-0.244589	-0.675039
C	-1.706061	0.723337	1.368661
C	-2.757349	0.425698	0.517895
C	3.605265	2.138808	1.749317
C	3.009950	3.380177	1.569006
C	1.410104	-4.031599	0.252089
H	2.975380	-0.166205	-1.580096
H	1.551041	0.758172	-2.044850
H	0.399057	0.565413	1.678262
H	3.751178	0.146033	0.954715
H	1.226383	2.925185	-1.090581
H	-3.366841	-0.473295	-1.336113
H	-1.883946	1.249239	2.295645
H	4.278384	1.969909	2.578771
H	3.211094	4.191098	2.260448
H	0.672772	-4.670165	0.734540
H	2.331928	-4.044763	0.838689
H	1.620939	-4.423634	-0.745548

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	1.726152
Cl2	C16	1.724803
O3	C19	1.409044
O3	N4	1.356959
N4	C7	1.268126
N5	C13	1.324714
N5	C18	1.323121
C6	C9	1.504644
C6	C7	1.501763
C6	H21	1.093391
C6	H20	1.091292
C7	C8	1.482584
C8	C10	1.389956
C8	C11	1.389954
C9	C12	1.390238
C9	C13	1.389876
C10	C14	1.384524
C11	C15	1.384660
C11	H22	1.081699
C12	C17	1.383422
C12	H23	1.083946
C13	H24	1.086146
C14	C16	1.384982
C14	H25	1.080497
C15	C16	1.384774
C15	H26	1.080516
C17	C18	1.388492
C17	H27	1.081485
C18	H28	1.084502
C19	H30	1.092718
C19	H31	1.092439
C19	H29	1.088202

Total SCF energy

	Value	Units
Total Energy	-1645.84616623	Eh
Nuclear Repulsion	1616.68401201	Eh
Electronic Energy	-3262.53017823	Eh
One Electron Energy	-5468.73751160	Eh
Two Electron Energy	2206.20733336	Eh
Potential Energy	-3287.33945519	Eh
Kinetic Energy	1641.49328896	Eh
Virial Ratio	2.00265178
Dispersion correction	-0.015727260	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.44367	-21.75123	0.69243
y	-2.27462	1.58711	-0.68751
z	6.53705	-6.12137	0.41569
μ [Debye]			2.69590

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.84616623	Eh
Final Single Point Energy	-1645.86189349
Nuclear Repulsion	1616.68401201	Eh
Dispersion correction	-0.015727260	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License