ipflufenoquin_CONF46_gas

Title:	ipflufenoquin_CONF46_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380565
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H16F3NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
ipflufenoquin_CONF46_gas
C	4.433070	-0.727053	1.048077
C	3.642857	-1.876135	1.158298
C	2.366093	-1.875549	0.666535
C	1.842825	-0.723887	0.047973
C	3.954556	0.403714	0.445923
C	2.644377	0.433235	-0.075713
C	0.101056	0.511201	-1.033361
N	2.205498	1.566533	-0.662579
C	0.524617	-0.649653	-0.456248
F	5.670554	-0.742865	1.543574
H	4.060220	-2.751489	1.637338
H	1.751648	-2.762128	0.752094
F	4.715638	1.483352	0.353837
C	0.993531	1.625410	-1.130324
O	-1.135271	0.719796	-1.531878
H	-0.125707	-1.512028	-0.373853
C	0.523337	2.896708	-1.759268
H	-0.339950	3.295657	-1.224992
H	0.212502	2.741061	-2.793490
H	1.326280	3.628579	-1.740644
C	-2.829404	-0.192330	-0.049165
C	-3.825359	-1.168123	0.023591
F	-4.587696	-1.245197	1.126903
C	-4.111392	-2.082158	-0.969515
H	-4.904649	-2.801291	-0.817650
C	-3.378962	-2.042126	-2.140884
H	-3.584804	-2.743042	-2.937766
C	-2.381667	-1.097383	-2.280798
H	-1.796264	-1.036880	-3.188432
C	-2.119838	-0.192526	-1.259955
C	-2.632178	0.799199	1.120270
C	-3.883075	1.668195	1.260157
C	-2.316705	0.048842	2.419382
H	-4.053399	2.233847	0.344248
H	-3.740228	2.379732	2.073782
H	-4.775113	1.086557	1.472711
H	-3.124138	-0.590094	2.760854
H	-2.113604	0.774479	3.208252
H	-1.428631	-0.577401	2.298311
O	-1.587649	1.713724	0.880771
H	-0.760288	1.335023	1.190153

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	F10	1.333092
C1	C2	1.398919
C1	C5	1.367552
C2	H11	1.081626
C2	C3	1.368195
C3	H12	1.082075
C3	C4	1.408103
C4	C6	1.413052
C4	C9	1.413302
C5	C6	1.410512
C5	F13	1.324139
C6	N8	1.349589
C7	O15	1.349272
C7	C14	1.430865
C7	C9	1.363835
N8	C14	1.300429
C9	H16	1.083236
C14	C17	1.494273
O15	C30	1.369542
C17	H20	1.086600
C17	H18	1.090814
C17	H19	1.091082
C21	C30	1.403387
C21	C31	1.545835
C21	C22	1.396206
C22	F23	1.343278
C22	C24	1.379686
C24	H25	1.081421
C24	C26	1.382086
C26	C28	1.380838
C26	H27	1.081053
C28	C30	1.389043
C28	H29	1.081738
C31	C32	1.529531
C31	O40	1.408814
C31	C33	1.533053
C32	H35	1.090264
C32	H36	1.085916
C32	H34	1.089891
C33	H38	1.090924
C33	H37	1.084800
C33	H39	1.093396
O40	H41	0.961071

Total SCF energy

	Value	Units
Total Energy	-1238.49622071	Eh
Nuclear Repulsion	2234.00226044	Eh
Electronic Energy	-3472.49848115	Eh
One Electron Energy	-6134.48808442	Eh
Two Electron Energy	2661.98960327	Eh
Potential Energy	-2472.08502469	Eh
Kinetic Energy	1233.58880398	Eh
Virial Ratio	2.00397816
Dispersion correction	-0.022162459	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.22343	25.75280	-1.47063
y	2.93716	-4.33286	-1.39571
z	-0.48948	0.30816	-0.18132
μ [Debye]			5.17406

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.49622071	Eh
Final Single Point Energy	-1238.51838317
Nuclear Repulsion	2234.00226044	Eh
Dispersion correction	-0.022162459	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License