pyrifenox_Z_CONF46_gas

Title:	pyrifenox_Z_CONF46_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212903
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_CONF46_gas
Cl	-0.997939	1.060957	-1.805621
Cl	-5.435313	-0.924001	0.449129
O	0.739350	-2.270044	-0.408258
N	1.340557	-1.144765	0.054356
N	4.778589	1.162249	1.481151
C	1.050494	1.024588	1.013261
C	0.518235	-0.265532	0.449560
C	-0.953745	-0.443373	0.435629
C	2.502902	1.262596	0.732058
C	-1.743558	0.142620	-0.545119
C	-1.588155	-1.195442	1.417605
C	2.925696	1.765982	-0.490661
C	3.482017	0.977724	1.675050
C	-3.122011	0.005135	-0.553276
C	-2.962973	-1.348924	1.435791
C	-3.720381	-0.743852	0.445437
C	4.277282	1.966003	-0.707667
C	5.163485	1.647413	0.311288
C	1.716812	-3.184810	-0.851707
H	0.451581	1.849306	0.617168
H	0.864487	1.028081	2.092997
H	-0.990321	-1.671277	2.183743
H	2.200688	1.997063	-1.262149
H	3.196168	0.580725	2.645067
H	-3.715535	0.468687	-1.328182
H	-3.440812	-1.936322	2.206790
H	4.641340	2.361122	-1.646248
H	6.230140	1.789515	0.175898
H	2.394900	-3.477720	-0.046871
H	2.305450	-2.781593	-1.678773
H	1.172448	-4.061988	-1.196481

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	1.728628
Cl2	C16	1.724372
O3	C19	1.410275
O3	N4	1.357098
N4	C7	1.267064
N5	C13	1.323913
N5	C18	1.323672
C6	C7	1.505147
C6	C9	1.498403
C6	H21	1.095646
C6	H20	1.093502
C7	C8	1.482750
C8	C11	1.390094
C8	C10	1.388906
C9	C13	1.388903
C9	C12	1.388234
C10	C14	1.385316
C11	C15	1.383478
C11	H22	1.082031
C12	C17	1.383432
C12	H23	1.083618
C13	H24	1.086394
C14	C16	1.384361
C14	H25	1.080570
C15	C16	1.385850
C15	H26	1.080651
C17	C18	1.387489
C17	H27	1.081477
C18	H28	1.084563
C19	H29	1.092410
C19	H30	1.092299
C19	H31	1.088413

Total SCF energy

	Value	Units
Total Energy	-1645.84436449	Eh
Nuclear Repulsion	1586.64558426	Eh
Electronic Energy	-3232.48994875	Eh
One Electron Energy	-5408.68380216	Eh
Two Electron Energy	2176.19385341	Eh
Potential Energy	-3287.33195038	Eh
Kinetic Energy	1641.48758589	Eh
Virial Ratio	2.00265416
Dispersion correction	-0.014736648	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.75625	-24.24926	-0.49300
y	-3.37414	3.16386	-0.21028
z	3.63070	-3.86901	-0.23831
μ [Debye]			1.49093

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.84436449	Eh
Final Single Point Energy	-1645.85910114
Nuclear Repulsion	1586.64558426	Eh
Dispersion correction	-0.014736648	Eh

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