fluxapyroxad_CONF4_gas

Title:	fluxapyroxad_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422415
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H12F5N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
fluxapyroxad_CONF4_gas
F	0.345756	1.752163	-0.200669
F	0.799424	1.230033	1.865860
F	-2.686594	1.814209	-2.689395
F	-2.992323	2.166838	1.952705
F	-3.248401	3.270830	-0.491783
O	2.688281	-2.516832	0.016682
N	0.715443	-1.376087	-0.043252
N	4.587751	1.090017	-0.210225
N	3.623450	1.907776	0.182937
C	-1.584844	-2.045206	0.021886
C	-0.227675	-2.406140	0.043745
C	2.825615	-0.193343	-0.007320
C	-2.007571	-0.628175	-0.113337
C	2.549174	1.158559	0.309228
C	2.073521	-1.470379	-0.002571
C	4.164640	-0.174670	-0.329411
C	-2.560668	-3.026060	0.132135
C	0.111028	-3.755298	0.165036
C	-2.292636	0.125984	1.019680
C	-2.136636	-0.056221	-1.375437
C	-2.222599	-4.362713	0.259244
C	1.310337	1.833877	0.765882
C	-0.883562	-4.713447	0.272225
C	5.919590	1.594995	-0.442587
C	-2.553686	1.254298	-1.490136
C	-2.711055	1.433222	0.879558
C	-2.846797	2.011334	-0.369868
H	0.324770	-0.455302	-0.162163
H	4.812121	-0.983372	-0.626351
H	-3.600658	-2.725892	0.115417
H	1.144178	-4.056598	0.175770
H	-2.190043	-0.300786	2.008065
H	-1.921624	-0.629483	-2.267397
H	1.488723	2.888708	0.981732
H	-2.993790	-5.115815	0.344887
H	-0.595971	-5.752268	0.367099
H	6.630381	1.139199	0.244636
H	6.232988	1.395991	-1.465826
H	5.904611	2.667370	-0.278321

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C22	1.367960
F2	C22	1.354847
F3	C25	1.330183
F4	C26	1.330018
F5	C27	1.327584
O6	C15	1.213822
N7	C15	1.361955
N7	H28	1.007279
N7	C11	1.399303
N8	C16	1.338903
N8	N9	1.324078
N8	C24	1.443187
N9	C14	1.315806
C10	C13	1.484911
C10	C17	1.387970
C10	C11	1.404514
C11	C18	1.396302
C12	C15	1.482056
C12	C16	1.377345
C12	C14	1.415719
C13	C19	1.390592
C13	C20	1.391649
C14	C22	1.483005
C16	H29	1.077685
C17	C21	1.384590
C17	H30	1.082571
C18	H31	1.076242
C18	C23	1.385189
C19	H32	1.081463
C19	C26	1.379703
C20	C25	1.380053
C20	H33	1.081874
C21	C23	1.384270
C21	H35	1.081311
C22	H34	1.091367
C23	H36	1.082062
C24	H37	1.088692
C24	H38	1.088503
C24	H39	1.084987
C25	C27	1.383480
C26	C27	1.383367

Total SCF energy

	Value	Units
Total Energy	-1431.98789003	Eh
Nuclear Repulsion	2541.59958632	Eh
Electronic Energy	-3973.58747636	Eh
One Electron Energy	-7018.58593508	Eh
Two Electron Energy	3044.99845872	Eh
Potential Energy	-2858.69410778	Eh
Kinetic Energy	1426.70621775	Eh
Virial Ratio	2.00370200
Dispersion correction	-0.020573251	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.61686	-20.07694	1.53993
y	-20.76540	20.79356	0.02816
z	-0.99986	0.70676	-0.29311
μ [Debye]			3.98510

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1431.98789003	Eh
Final Single Point Energy	-1432.00846328
Nuclear Repulsion	2541.59958632	Eh
Dispersion correction	-0.020573251	Eh

Report data

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