epoxiconazole_RR_CONF8_gas

Title:	epoxiconazole_RR_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209742
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C17H13ClFN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
epoxiconazole_RR_CONF8_gas
Cl	0.056404	-3.178417	1.724675
F	-2.858605	3.397420	1.230113
O	0.996860	-0.687492	-1.752308
N	2.802459	1.421475	-0.158834
N	3.166077	1.781862	-1.392456
N	3.092265	3.571499	-0.041796
C	1.036349	-0.249151	-0.413893
C	0.715379	-1.641241	-0.758019
C	2.412802	0.068145	0.132674
C	-0.033416	0.698669	0.005941
C	-0.675662	-2.148716	-0.662650
C	-0.614224	0.586109	1.263556
C	-0.416935	1.739256	-0.830956
C	-1.078518	-2.887786	0.442997
C	-1.609014	-1.900374	-1.660881
C	-1.571679	1.494406	1.685223
C	-1.371698	2.656906	-0.422982
C	2.749966	2.504424	0.630931
C	-2.367663	-3.375187	0.564904
C	-2.903372	-2.382438	-1.555303
C	-1.934418	2.518202	0.830934
C	-3.282235	-3.120370	-0.444669
C	3.334807	3.076196	-1.273913
H	1.492418	-2.392883	-0.613786
H	3.159913	-0.609538	-0.282094
H	2.408828	-0.054772	1.216850
H	-0.333339	-0.228657	1.920351
H	0.035701	1.838080	-1.808922
H	-1.311514	-1.319596	-2.522940
H	-2.036645	1.406347	2.657704
H	-1.672445	3.472103	-1.066913
H	2.461388	2.464103	1.670321
H	-2.651865	-3.942230	1.440339
H	-3.617527	-2.180299	-2.341791
H	-4.292120	-3.497179	-0.356434
H	3.651241	3.685698	-2.105903

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	C14	1.736437
F2	C21	1.336596
O3	C7	1.408920
O3	C8	1.406229
N4	C9	1.438163
N4	C18	1.341366
N4	N5	1.335635
N5	C23	1.310657
N6	C23	1.349913
N6	C18	1.307050
C7	C9	1.514607
C7	C10	1.489638
C7	C8	1.469476
C8	C11	1.483786
C8	H24	1.090669
C9	H26	1.091129
C9	H25	1.090624
C10	C12	1.389821
C10	C13	1.389354
C11	C14	1.389594
C11	C15	1.388987
C12	C16	1.385470
C12	H27	1.083568
C13	C17	1.385676
C13	H28	1.082157
C14	C19	1.383588
C15	C20	1.385242
C15	H29	1.081182
C16	C21	1.381864
C16	H30	1.081511
C17	C21	1.381375
C17	H31	1.081500
C18	H32	1.079460
C19	C22	1.385861
C19	H33	1.081062
C20	C22	1.386214
C20	H34	1.081407
C22	H35	1.081498
C23	H36	1.078810

Total SCF energy

	Value	Units
Total Energy	-1455.20403043	Eh
Nuclear Repulsion	2042.55169615	Eh
Electronic Energy	-3497.75572658	Eh
One Electron Energy	-6049.63953743	Eh
Two Electron Energy	2551.88381085	Eh
Potential Energy	-2905.75817141	Eh
Kinetic Energy	1450.55414098	Eh
Virial Ratio	2.00320560
Dispersion correction	-0.020708068	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.20668	-0.92593	-0.71925
y	-0.31075	-0.97015	-1.28089
z	-5.61741	6.12397	0.50656
μ [Debye]			3.94971

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.20403043	Eh
Final Single Point Energy	-1455.22473849
Nuclear Repulsion	2042.55169615	Eh
Dispersion correction	-0.020708068	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License