Flometoquin_CONF52_gas

Title:	Flometoquin_CONF52_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348799
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_CONF52_gas
F	4.657516	1.623553	-0.418435
F	4.057055	1.400887	1.625875
F	6.149630	1.418415	1.123114
O	-1.238885	1.876816	0.132170
O	0.346662	-2.834869	-0.920183
O	0.091695	3.153707	-0.950015
O	5.008937	-0.326998	0.589767
O	-1.899563	2.667711	-1.876881
N	-4.508787	-0.635709	0.417875
C	-2.159215	-0.304805	-0.033422
C	-3.299852	-1.123237	0.071323
C	-3.562265	1.568010	0.598807
C	-4.642815	0.634236	0.676100
C	-2.349062	1.067943	0.225845
C	-0.915865	-0.871057	-0.372967
C	-1.964837	-3.064905	-0.534262
C	-3.167650	-2.501980	-0.200836
C	-0.829917	-2.217273	-0.601277
C	-6.012258	1.126182	1.064959
C	-3.773316	3.022016	0.887370
C	-1.825741	-4.529596	-0.814819
C	-7.099177	0.067662	1.015164
C	1.508004	-2.228142	-0.536921
C	2.400336	-1.805930	-1.507814
C	1.796144	-2.051493	0.810639
C	-1.095620	2.583237	-0.999011
C	3.576558	-1.172684	-1.132989
C	2.963624	-1.413029	1.185121
C	3.837189	-0.962885	0.208706
C	0.448167	3.948020	-2.074434
C	4.959110	1.007663	0.726408
H	-0.037200	-0.243374	-0.431466
H	-4.057615	-3.114049	-0.126725
H	-5.960803	1.551667	2.073587
H	-6.282703	1.966687	0.417390
H	-2.841720	3.532765	1.121703
H	-4.222243	3.529304	0.030922
H	-4.439763	3.166035	1.736496
H	-2.784790	-5.033033	-0.707516
H	-1.463936	-4.712324	-1.827411
H	-1.118557	-5.005862	-0.134677
H	-6.884730	-0.757393	1.691651
H	-8.056575	0.503483	1.300761
H	-7.200915	-0.351527	0.015729
H	2.170583	-1.962430	-2.553231
H	1.100048	-2.396178	1.563831
H	4.280171	-0.840964	-1.884176
H	3.194953	-1.270212	2.231698
H	1.444216	4.326375	-1.864263
H	-0.238391	4.783723	-2.209768
H	0.468951	3.358084	-2.990724

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	1.334520
F2	C31	1.333180
F3	C31	1.320390
O4	C14	1.376787
O4	C26	1.341315
O5	C23	1.365182
O5	C18	1.366552
O6	C30	1.422084
O6	C26	1.318163
O7	C31	1.342562
O7	C29	1.386562
O8	C26	1.193363
N9	C11	1.348816
N9	C13	1.302845
C10	C11	1.407784
C10	C14	1.409858
C10	C15	1.407782
C11	C17	1.411552
C12	C13	1.430209
C12	C14	1.364195
C12	C20	1.497312
C13	C19	1.506186
C15	C18	1.368141
C15	H32	1.081416
C16	C21	1.497792
C16	C17	1.369239
C16	C18	1.418102
C17	H33	1.082663
C19	H34	1.095909
C19	H35	1.094959
C19	C22	1.518004
C20	H38	1.088994
C20	H36	1.087956
C20	H37	1.091961
C21	H41	1.090657
C21	H40	1.090704
C21	H39	1.088457
C22	H43	1.090008
C22	H42	1.088273
C22	H44	1.088550
C23	C24	1.384613
C23	C25	1.389297
C24	H45	1.081746
C24	C27	1.387441
C25	C28	1.382347
C25	H46	1.081968
C27	H47	1.081384
C27	C29	1.382783
C28	C29	1.385327
C28	H48	1.081311
C30	H49	1.086019
C30	H51	1.089974
C30	H50	1.089989

Total SCF energy

	Value	Units
Total Energy	-1581.00165088	Eh
Nuclear Repulsion	3129.39063960	Eh
Electronic Energy	-4710.39229048	Eh
One Electron Energy	-8387.73478629	Eh
Two Electron Energy	3677.34249581	Eh
Potential Energy	-3155.85535848	Eh
Kinetic Energy	1574.85370760	Eh
Virial Ratio	2.00390382
Dispersion correction	-0.024748306	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-52.49631	52.64883	0.15252
y	-4.50073	4.75903	0.25829
z	-3.96664	3.87174	-0.09489
μ [Debye]			0.79968

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.00165088	Eh
Final Single Point Energy	-1581.02639918
Nuclear Repulsion	3129.3906396	Eh
Dispersion correction	-0.024748306	Eh

Report data

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