Flometoquin_CONF406_gas

Title:	Flometoquin_CONF406_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348801
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H20F3NO5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Flometoquin_CONF406_gas
F	5.619959	-3.276118	1.399879
F	6.616003	-2.605568	-0.374151
F	7.520125	-2.272810	1.552010
O	-2.641151	2.758347	0.354779
O	1.029894	-0.105041	-1.532231
O	-2.463460	4.690357	-0.542711
O	5.800331	-1.088593	1.035177
O	-3.900295	3.223495	-1.461000
N	-3.943477	-1.157771	0.551567
C	-2.238475	0.451974	-0.029741
C	-2.719515	-0.869639	0.067050
C	-4.350346	1.186631	0.914494
C	-4.725831	-0.192285	0.953021
C	-3.111398	1.466372	0.409294
C	-0.948039	0.683351	-0.545808
C	-0.651518	-1.711640	-0.900416
C	-1.899178	-1.928471	-0.377347
C	-0.190743	-0.371281	-0.967091
C	-6.094531	-0.608496	1.415742
C	-5.266108	2.277067	1.381599
C	0.192501	-2.841543	-1.407376
C	-7.148041	-0.400701	0.328088
C	2.167543	-0.365051	-0.840090
C	3.358579	-0.182606	-1.535224
C	2.192661	-0.778844	0.485655
C	-3.088785	3.534926	-0.643635
C	4.567865	-0.432186	-0.915731
C	3.408925	-1.042695	1.099502
C	4.586345	-0.875046	0.397074
C	-2.794385	5.667365	-1.522376
C	6.370865	-2.293754	0.899895
H	-0.548392	1.685845	-0.619373
H	-2.299853	-2.931758	-0.306261
H	-6.044568	-1.665334	1.675625
H	-6.385475	-0.072384	2.321819
H	-5.920127	1.940167	2.182753
H	-4.711753	3.133245	1.762617
H	-5.901459	2.632251	0.568626
H	1.061909	-3.018079	-0.771777
H	-0.384226	-3.764031	-1.439142
H	0.565672	-2.644468	-2.412480
H	-6.890619	-0.966917	-0.566458
H	-8.127197	-0.737339	0.668559
H	-7.240623	0.646636	0.040294
H	3.329184	0.155733	-2.562268
H	1.276541	-0.899059	1.048718
H	5.493046	-0.274614	-1.452853
H	3.432228	-1.363988	2.132009
H	-2.188822	6.537469	-1.286583
H	-3.849726	5.935975	-1.480590
H	-2.558277	5.320919	-2.528268

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	C31	1.333748
F2	C31	1.334359
F3	C31	1.321549
O4	C14	1.375974
O4	C26	1.341746
O5	C23	1.356801
O5	C18	1.371212
O6	C30	1.422603
O6	C26	1.317664
O7	C31	1.340233
O7	C29	1.387998
O8	C26	1.193157
N9	C13	1.305912
N9	C11	1.347538
C10	C11	1.409762
C10	C14	1.408456
C10	C15	1.408931
C11	C17	1.411229
C12	C20	1.498619
C12	C14	1.366921
C12	C13	1.429644
C13	C19	1.503556
C15	H32	1.081723
C15	C18	1.365000
C16	C21	1.498685
C16	C17	1.370136
C16	C18	1.418916
C17	H33	1.082672
C19	H34	1.089469
C19	H35	1.092264
C19	C22	1.528415
C20	H37	1.088818
C20	H38	1.091216
C20	H36	1.087699
C21	H41	1.090105
C21	H39	1.091339
C21	H40	1.088397
C22	H44	1.090097
C22	H42	1.089532
C22	H43	1.089951
C23	C25	1.389048
C23	C24	1.391066
C24	C27	1.381461
C24	H45	1.081738
C25	C28	1.387704
C25	H46	1.082020
C27	H47	1.081337
C27	C29	1.385613
C28	C29	1.381242
C28	H48	1.081593
C30	H49	1.085995
C30	H51	1.089766
C30	H50	1.089790

Total SCF energy

	Value	Units
Total Energy	-1581.00147899	Eh
Nuclear Repulsion	3012.30637969	Eh
Electronic Energy	-4593.30785868	Eh
One Electron Energy	-8153.30723767	Eh
Two Electron Energy	3559.99937898	Eh
Potential Energy	-3155.84288074	Eh
Kinetic Energy	1574.84140175	Eh
Virial Ratio	2.00391155
Dispersion correction	-0.024968077	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-63.88936	62.91078	-0.97858
y	16.93750	-15.74639	1.19111
z	-5.37679	5.26446	-0.11233
μ [Debye]			3.92868

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.00147899	Eh
Final Single Point Energy	-1581.02644707
Nuclear Repulsion	3012.30637969	Eh
Dispersion correction	-0.024968077	Eh

Report data

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