pyrifenox_E_CONF38_gas

Title:	pyrifenox_E_CONF38_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213108
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_CONF38_gas
Cl	-0.154693	-1.251883	2.826338
Cl	-4.476741	-1.845347	-0.280551
O	3.430980	-0.800267	-0.202866
N	2.140378	-1.232775	-0.254410
N	-0.104143	3.615751	-1.063588
C	1.632038	0.911099	0.892760
C	1.316377	-0.431261	0.282981
C	-0.110724	-0.810217	0.160515
C	1.393181	1.986470	-0.134227
C	-0.882148	-1.167623	1.261139
C	-0.729844	-0.786537	-1.084552
C	2.333885	2.290986	-1.111008
C	0.190679	2.685631	-0.169064
C	-2.223516	-1.489888	1.139135
C	-2.068989	-1.100706	-1.235700
C	-2.806591	-1.449492	-0.116595
C	2.038177	3.264342	-2.049711
C	0.805282	3.896871	-1.983447
C	4.284250	-1.796056	-0.722262
H	0.981319	1.075807	1.752421
H	2.659010	0.942705	1.254300
H	-0.144986	-0.506526	-1.950009
H	3.281972	1.769136	-1.134350
H	-0.573019	2.477528	0.575081
H	-2.800201	-1.775473	2.007091
H	-2.533897	-1.071342	-2.210686
H	2.748117	3.530646	-2.820824
H	0.540197	4.661666	-2.705288
H	5.291746	-1.386411	-0.677196
H	4.041154	-2.036784	-1.759556
H	4.245412	-2.712446	-0.129203

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	1.728045
Cl2	C16	1.724234
O3	C19	1.410474
O3	N4	1.362121
N4	C7	1.268933
N5	C18	1.323716
N5	C13	1.323713
C6	C7	1.507781
C6	C9	1.506047
C6	H20	1.090679
C6	H21	1.089211
C7	C8	1.481628
C8	C10	1.390758
C8	C11	1.390706
C9	C13	1.391420
C9	C12	1.389876
C10	C14	1.384922
C11	C15	1.383784
C11	H22	1.081425
C12	C17	1.384207
C12	H23	1.082470
C13	H24	1.086413
C14	C16	1.385087
C14	H25	1.080496
C15	C16	1.384956
C15	H26	1.080555
C17	C18	1.387269
C17	H27	1.081456
C18	H28	1.084544
C19	H30	1.092257
C19	H31	1.092244
C19	H29	1.088526

Total SCF energy

	Value	Units
Total Energy	-1645.84660614	Eh
Nuclear Repulsion	1606.24687578	Eh
Electronic Energy	-3252.09348192	Eh
One Electron Energy	-5447.82119281	Eh
Two Electron Energy	2195.72771090	Eh
Potential Energy	-3287.32748127	Eh
Kinetic Energy	1641.48087513	Eh
Virial Ratio	2.00265963
Dispersion correction	-0.015541478	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.94141	-21.79000	1.15141
y	9.17266	-9.35252	-0.17986
z	-10.80727	10.40984	-0.39742
μ [Debye]			3.12966

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.84660614	Eh
Final Single Point Energy	-1645.86214762
Nuclear Repulsion	1606.24687578	Eh
Dispersion correction	-0.015541478	Eh

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