pyrifenox_E_CONF12_gas

Title:	pyrifenox_E_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/213125
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_CONF12_gas
Cl	-0.239190	0.057017	-1.964355
Cl	-4.487901	-1.741606	0.736872
O	3.421032	-1.065539	-0.197484
N	2.102196	-1.395263	-0.177713
N	1.976348	3.351968	-1.214652
C	1.863761	0.579254	1.315512
C	1.396220	-0.627344	0.542271
C	-0.059188	-0.910670	0.559867
C	1.471244	1.820482	0.559370
C	-0.885148	-0.635096	-0.526878
C	-0.647045	-1.433891	1.706934
C	0.268950	2.473835	0.786488
C	2.282471	2.309757	-0.461245
C	-2.248331	-0.887782	-0.478397
C	-2.002684	-1.698972	1.778337
C	-2.794277	-1.422446	0.675183
C	-0.065739	3.563405	-0.000704
C	0.820931	3.960601	-0.988738
C	4.118886	-1.957374	-1.038954
H	1.386837	0.579042	2.298567
H	2.940209	0.549272	1.475829
H	-0.021012	-1.653140	2.562860
H	-0.402016	2.132592	1.566057
H	3.227344	1.820030	-0.676028
H	-2.873162	-0.667762	-1.332033
H	-2.437215	-2.118461	2.674403
H	-0.996075	4.094598	0.146029
H	0.591508	4.808399	-1.624748
H	5.159445	-1.639204	-1.020990
H	3.749677	-1.915431	-2.065680
H	4.053496	-2.987408	-0.681457

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	1.721227
Cl2	C16	1.724538
O3	C19	1.410830
O3	N4	1.359572
N4	C7	1.267469
N5	C18	1.325315
N5	C13	1.321944
C6	C7	1.507440
C6	C9	1.505479
C6	H20	1.092636
C6	H21	1.088734
C7	C8	1.482834
C8	C10	1.392539
C8	C11	1.391078
C9	C13	1.392528
C9	C12	1.387070
C10	C14	1.387252
C11	C15	1.383157
C11	H22	1.082865
C12	C17	1.385226
C12	H23	1.083684
C13	H24	1.085702
C14	C16	1.383716
C14	H25	1.080517
C15	C16	1.385653
C15	H26	1.080612
C17	C18	1.385698
C17	H27	1.081306
C18	H28	1.084392
C19	H31	1.092268
C19	H30	1.091898
C19	H29	1.088264

Total SCF energy

	Value	Units
Total Energy	-1645.84332269	Eh
Nuclear Repulsion	1641.29565002	Eh
Electronic Energy	-3287.13897271	Eh
One Electron Energy	-5518.14017023	Eh
Two Electron Energy	2231.00119752	Eh
Potential Energy	-3287.33296985	Eh
Kinetic Energy	1641.48964716	Eh
Virial Ratio	2.00265227
Dispersion correction	-0.016636918	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.87741	-19.89294	-0.01553
y	4.62652	-4.92909	-0.30257
z	5.03500	-4.02098	1.01402
μ [Debye]			2.69002

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.84332269	Eh
Final Single Point Energy	-1645.85995961
Nuclear Repulsion	1641.29565002	Eh
Dispersion correction	-0.016636918	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License