pyrifenox_Z_CONF24_gas

Title:	pyrifenox_Z_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212919
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_CONF24_gas
Cl	-0.941620	-1.531590	-2.495314
Cl	-4.386062	0.935011	0.786776
O	0.798369	-2.776849	0.282654
N	1.684969	-1.931634	-0.301164
N	2.167793	3.601037	0.568313
C	2.101105	0.245403	-1.148130
C	1.201924	-0.779322	-0.518176
C	-0.183832	-0.374891	-0.180296
C	2.448007	1.336604	-0.171623
C	-1.242514	-0.667480	-1.032124
C	-0.459092	0.334752	0.982846
C	3.275448	1.082801	0.916318
C	1.925097	2.619097	-0.287462
C	-2.538198	-0.270455	-0.747464
C	-1.745407	0.743125	1.291816
C	-2.776596	0.434240	0.420723
C	3.538994	2.099858	1.816170
C	2.958234	3.342096	1.597376
C	1.367609	-4.059840	0.406528
H	3.006121	-0.254179	-1.497785
H	1.603588	0.670959	-2.023811
H	0.348393	0.572199	1.662309
H	3.698323	0.094611	1.056189
H	1.268701	2.860244	-1.118483
H	-3.346144	-0.508368	-1.424352
H	-1.941903	1.295203	2.199624
H	4.179829	1.938556	2.672250
H	3.140428	4.161804	2.283667
H	0.620240	-4.673607	0.905623
H	2.278251	-4.045396	1.010352
H	1.596346	-4.499823	-0.567067

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	1.725731
Cl2	C16	1.724862
O3	C19	1.409058
O3	N4	1.356942
N4	C7	1.268168
N5	C13	1.324937
N5	C18	1.323185
C6	C9	1.504868
C6	C7	1.501809
C6	H21	1.093361
C6	H20	1.091281
C7	C8	1.482581
C8	C11	1.390058
C8	C10	1.389974
C9	C12	1.390212
C9	C13	1.389835
C10	C14	1.384723
C11	C15	1.384499
C11	H22	1.081704
C12	C17	1.383328
C12	H23	1.083931
C13	H24	1.086096
C14	C16	1.384951
C14	H25	1.080535
C15	C16	1.384761
C15	H26	1.080517
C17	C18	1.388635
C17	H27	1.081462
C18	H28	1.084487
C19	H30	1.092740
C19	H31	1.092608
C19	H29	1.088286

Total SCF energy

	Value	Units
Total Energy	-1645.84613154	Eh
Nuclear Repulsion	1617.48194903	Eh
Electronic Energy	-3263.32808057	Eh
One Electron Energy	-5470.33432640	Eh
Two Electron Energy	2207.00624583	Eh
Potential Energy	-3287.33864480	Eh
Kinetic Energy	1641.49251326	Eh
Virial Ratio	2.00265223
Dispersion correction	-0.015757634	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.24023	-21.56006	0.68017
y	-2.30158	1.62133	-0.68025
z	7.33990	-6.88250	0.45740
μ [Debye]			2.70745

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.84613154	Eh
Final Single Point Energy	-1645.86188917
Nuclear Repulsion	1617.48194903	Eh
Dispersion correction	-0.015757634	Eh

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