pyrifenox_E_CONF37_gas

Title:	pyrifenox_E_CONF37_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434409
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_CONF37_gas
Cl	-0.216385	-1.181677	2.842512
Cl	-4.498363	-1.930605	-0.284451
O	3.383689	-0.678331	-0.198933
N	2.110476	-1.154572	-0.259006
N	-0.026785	3.547059	-1.309413
C	1.544245	0.954109	0.917747
C	1.260956	-0.389420	0.292129
C	-0.152890	-0.811094	0.165283
C	1.409763	2.027106	-0.130982
C	-0.929690	-1.150588	1.268668
C	-0.758062	-0.845163	-1.086684
C	2.483913	2.434364	-0.912664
C	0.178152	2.626280	-0.381031
C	-2.264227	-1.498355	1.144029
C	-2.089863	-1.188634	-1.240776
C	-2.835048	-1.508250	-0.118026
C	2.283096	3.402646	-1.881604
C	1.008383	3.924197	-2.043711
C	4.270272	-1.618626	-0.763433
H	0.829796	1.135408	1.721084
H	2.538730	0.972582	1.362240
H	-0.169041	-0.585018	-1.955460
H	3.462394	1.997823	-0.761902
H	-0.688757	2.341450	0.208470
H	-2.844832	-1.764945	2.015414
H	-2.543811	-1.202212	-2.221266
H	3.098085	3.748686	-2.502522
H	0.816014	4.682617	-2.794694
H	5.262932	-1.177021	-0.697103
H	4.036320	-1.817298	-1.811622
H	4.263017	-2.563045	-0.214889

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	1.728223
Cl2	C16	1.724151
O3	N4	1.360693
O3	C19	1.410264
N4	C7	1.269209
N5	C13	1.323528
N5	C18	1.324009
C6	H20	1.090255
C6	H21	1.089457
C6	C9	1.506400
C6	C7	1.508881
C7	C8	1.480831
C8	C10	1.391450
C8	C11	1.390976
C9	C12	1.389491
C9	C13	1.392264
C10	C14	1.384726
C11	H22	1.081385
C11	C15	1.383984
C12	H23	1.081999
C12	C17	1.384465
C13	H24	1.086357
C14	C16	1.385178
C14	H25	1.080502
C15	C16	1.384927
C15	H26	1.080562
C17	H27	1.081430
C17	C18	1.386790
C18	H28	1.084519
C19	H29	1.088480
C19	H30	1.092202
C19	H31	1.092191

Total SCF energy

	Value	Units
Total Energy	-1645.84666308	Eh
Nuclear Repulsion	1603.93957418	Eh
Electronic Energy	-3249.78623726	Eh
One Electron Energy	-5443.21307990	Eh
Two Electron Energy	2193.42684264	Eh
Potential Energy	-3287.32716937	Eh
Kinetic Energy	1641.48050629	Eh
Virial Ratio	2.00265989
Dispersion correction	-0.015484831	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.35309	-22.17308	1.18002
y	9.75286	-9.88526	-0.13239
z	-10.63936	10.36817	-0.27119
μ [Debye]			3.09590

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.84666308	Eh
Final Single Point Energy	-1645.86214791
Nuclear Repulsion	1603.93957418	Eh
Dispersion correction	-0.015484831	Eh

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