pyrifenox_E_CONF35_gas

Title:	pyrifenox_E_CONF35_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434410
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_E_CONF35_gas
Cl	-0.176282	-1.225388	2.827518
Cl	-4.489516	-1.838744	-0.286212
O	3.422022	-0.752811	-0.198107
N	2.139578	-1.206133	-0.257227
N	-0.092439	3.575738	-1.161513
C	1.599136	0.922466	0.901484
C	1.301896	-0.420917	0.283261
C	-0.120008	-0.816002	0.156009
C	1.395306	1.998185	-0.132744
C	-0.897172	-1.157123	1.258307
C	-0.732492	-0.816299	-1.092588
C	2.395392	2.354053	-1.029690
C	0.170887	2.648594	-0.254181
C	-2.239166	-1.475880	1.135967
C	-2.071797	-1.130333	-1.244498
C	-2.816961	-1.453478	-0.122737
C	2.133455	3.326686	-1.979141
C	0.873010	3.905349	-2.005144
C	4.294637	-1.725583	-0.728406
H	0.922722	1.088449	1.740507
H	2.614289	0.953463	1.295187
H	-0.143337	-0.553324	-1.960448
H	3.363642	1.872780	-0.982477
H	-0.639580	2.400928	0.425521
H	-2.820434	-1.744143	2.006406
H	-2.531669	-1.118131	-2.222247
H	2.890222	3.633073	-2.688329
H	0.633831	4.669092	-2.737027
H	5.294689	-1.299515	-0.671004
H	4.061662	-1.953516	-1.770859
H	4.268522	-2.651888	-0.150285

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	1.728226
Cl2	C16	1.724121
O3	N4	1.361491
O3	C19	1.410305
N4	C7	1.269016
N5	C18	1.323801
N5	C13	1.323702
C6	C9	1.506103
C6	H21	1.089265
C6	H20	1.090434
C6	C7	1.508386
C7	C8	1.481248
C8	C11	1.390730
C8	C10	1.391190
C9	C12	1.389722
C9	C13	1.391755
C10	C14	1.384746
C11	H22	1.081407
C11	C15	1.383991
C12	H23	1.082294
C12	C17	1.384227
C13	H24	1.086366
C14	H25	1.080510
C14	C16	1.385166
C15	H26	1.080567
C15	C16	1.384933
C17	C18	1.387173
C17	H27	1.081442
C18	H28	1.084510
C19	H29	1.088546
C19	H30	1.092217
C19	H31	1.092221

Total SCF energy

	Value	Units
Total Energy	-1645.84663382	Eh
Nuclear Repulsion	1605.84853851	Eh
Electronic Energy	-3251.69517232	Eh
One Electron Energy	-5447.02816790	Eh
Two Electron Energy	2195.33299558	Eh
Potential Energy	-3287.32741609	Eh
Kinetic Energy	1641.48078227	Eh
Virial Ratio	2.00265970
Dispersion correction	-0.015530426	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.14430	-21.97533	1.16896
y	9.32218	-9.48053	-0.15835
z	-10.68821	10.34316	-0.34506
μ [Debye]			3.12405

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.84663382	Eh
Final Single Point Energy	-1645.86216424
Nuclear Repulsion	1605.84853851	Eh
Dispersion correction	-0.015530426	Eh

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