pyrifenox_Z_CONF44_gas

Title:	pyrifenox_Z_CONF44_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434321
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_Z_CONF44_gas
Cl	-0.308443	-0.287516	-2.462851
Cl	-5.251838	-0.901257	-0.482860
O	0.870739	-2.183231	0.759518
N	1.435761	-0.950808	0.695126
N	4.493437	2.209584	1.674348
C	1.090755	1.383891	0.306722
C	0.607417	-0.036897	0.406459
C	-0.839526	-0.272123	0.182375
C	2.578179	1.540968	0.394695
C	-1.364565	-0.383831	-1.098451
C	-1.715738	-0.370146	1.256512
C	3.406577	1.184879	-0.662043
C	3.186298	2.044828	1.536521
C	-2.718794	-0.575697	-1.318474
C	-3.072989	-0.560980	1.067206
C	-3.563554	-0.662080	-0.224906
C	4.773001	1.352871	-0.534011
C	5.266776	1.869378	0.656334
C	1.863911	-3.147658	1.028551
H	0.721882	1.804839	-0.634049
H	0.599839	1.968395	1.092298
H	-1.324225	-0.297558	2.262701
H	2.980414	0.780489	-1.572577
H	2.577296	2.333152	2.388889
H	-3.105445	-0.661472	-2.323876
H	-3.741574	-0.634727	1.913013
H	5.447586	1.089350	-1.337221
H	6.333203	2.013197	0.791915
H	2.362331	-2.964048	1.983145
H	2.618000	-3.184592	0.239035
H	1.348813	-4.105434	1.073029

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	1.728079
Cl2	C16	1.724543
O3	N4	1.357300
O3	C19	1.410280
N4	C7	1.266774
N5	C13	1.324671
N5	C18	1.322931
C6	C9	1.498280
C6	C7	1.504062
C6	H20	1.094676
C6	H21	1.095342
C7	C8	1.482966
C8	C10	1.388762
C8	C11	1.389650
C9	C12	1.389150
C9	C13	1.388326
C10	C14	1.385337
C11	H22	1.082113
C11	C15	1.383613
C12	C17	1.382653
C12	H23	1.083614
C13	H24	1.086529
C14	C16	1.384548
C14	H25	1.080597
C15	C16	1.385795
C15	H26	1.080664
C17	C18	1.388350
C17	H27	1.081506
C18	H28	1.084589
C19	H29	1.092422
C19	H31	1.088411
C19	H30	1.092406

Total SCF energy

	Value	Units
Total Energy	-1645.84464512	Eh
Nuclear Repulsion	1584.78882861	Eh
Electronic Energy	-3230.63347373	Eh
One Electron Energy	-5404.95734362	Eh
Two Electron Energy	2174.32386989	Eh
Potential Energy	-3287.33100676	Eh
Kinetic Energy	1641.48636164	Eh
Virial Ratio	2.00265508
Dispersion correction	-0.014680159	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.38720	-22.74104	-0.35384
y	0.43476	-0.86779	-0.43303
z	9.99120	-10.22328	-0.23208
μ [Debye]			1.53895

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.84464512	Eh
Final Single Point Energy	-1645.85932528
Nuclear Repulsion	1584.78882861	Eh
Dispersion correction	-0.014680159	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License