pyrifenox_E_CONF45_gas

Title:	pyrifenox_E_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434405
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_CONF45_gas
Cl	-0.035977	-2.372978	-1.991240
Cl	-4.494729	-1.541293	0.857395
O	3.429028	-0.634623	0.698063
N	2.128756	-1.003327	0.869147
N	-0.128685	3.690122	-0.703673
C	1.709264	0.431637	-1.115396
C	1.344097	-0.515458	-0.000581
C	-0.094217	-0.803602	0.208221
C	1.400626	1.840656	-0.682511
C	-0.825969	-1.608998	-0.657631
C	-0.764178	-0.234646	1.285998
C	2.245354	2.546495	0.166621
C	0.225203	2.470792	-1.078713
C	-2.177673	-1.844802	-0.468707
C	-2.114379	-0.450894	1.497996
C	-2.811735	-1.256467	0.613025
C	1.887146	3.823134	0.563512
C	0.688974	4.349351	0.101827
C	4.238281	-1.309687	1.635502
H	2.760112	0.330753	-1.383665
H	1.125023	0.184342	-2.002745
H	-0.210376	0.398202	1.966051
H	3.167802	2.096983	0.512504
H	-0.464880	1.955151	-1.740635
H	-2.723377	-2.482936	-1.148821
H	-2.618673	0.004215	2.338323
H	2.521917	4.402869	1.219820
H	0.376855	5.345700	0.394993
H	5.254039	-0.955079	1.470556
H	4.210589	-2.391711	1.489736
H	3.942096	-1.084725	2.662469

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	1.728082
Cl2	C16	1.724329
O3	N4	1.362321
O3	C19	1.410459
N4	C7	1.268910
N5	C18	1.323624
N5	C13	1.323880
C6	H21	1.090816
C6	H20	1.089232
C6	C9	1.505982
C6	C7	1.507696
C7	C8	1.481679
C8	C10	1.390620
C8	C11	1.390742
C9	C12	1.390252
C9	C13	1.391282
C10	C14	1.385063
C11	C15	1.383745
C11	H22	1.081511
C12	C17	1.384067
C12	H23	1.082870
C13	H24	1.086389
C14	C16	1.385033
C14	H25	1.080538
C15	H26	1.080549
C15	C16	1.385073
C17	C18	1.387686
C17	H27	1.081558
C18	H28	1.084470
C19	H29	1.088448
C19	H30	1.092149
C19	H31	1.092243

Total SCF energy

	Value	Units
Total Energy	-1645.84657158	Eh
Nuclear Repulsion	1607.43056551	Eh
Electronic Energy	-3253.27713709	Eh
One Electron Energy	-5450.18677656	Eh
Two Electron Energy	2196.90963947	Eh
Potential Energy	-3287.32416043	Eh
Kinetic Energy	1641.47758885	Eh
Virial Ratio	2.00266162
Dispersion correction	-0.015574756	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.43543	-21.31804	1.11739
y	12.99110	-12.96421	0.02689
z	6.83889	-6.31105	0.52784
μ [Debye]			3.14188

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.84657158	Eh
Final Single Point Energy	-1645.86214634
Nuclear Repulsion	1607.43056551	Eh
Dispersion correction	-0.015574756	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License