flumorph_Z_CONF1_gas

Title:	flumorph_Z_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399165
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H22FNO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
flumorph_Z_CONF1_gas
F	-6.651879	0.664853	0.164890
O	3.358426	-1.634747	2.023964
O	0.827165	-2.774619	-1.959900
O	2.900799	1.637433	-1.686581
O	2.761412	3.261062	0.306325
N	1.364346	-2.422242	0.205914
C	1.035506	-2.147611	1.589137
C	2.740152	-2.840689	0.018384
C	2.041022	-1.170189	2.178026
C	3.669611	-1.828214	0.668166
C	0.510704	-2.394364	-0.846399
C	-1.237223	-0.631233	-0.342992
C	-0.879781	-1.893397	-0.622471
C	-0.240544	0.447119	-0.180296
C	-2.664920	-0.279445	-0.188159
C	0.831505	0.555719	-1.075126
C	-0.320049	1.342545	0.873065
C	1.828235	1.494039	-0.891560
C	-3.557634	-1.152559	0.432612
C	-3.158773	0.932863	-0.671094
C	1.752972	2.383857	0.201792
C	0.671643	2.300900	1.063884
C	-4.902567	-0.845005	0.551963
C	-4.500760	1.256545	-0.562038
C	-5.356074	0.358340	0.047979
C	3.017981	0.788342	-2.800935
C	2.739341	4.182726	1.363757
H	1.063304	-3.085980	2.157132
H	0.029920	-1.742223	1.670026
H	2.948761	-2.928410	-1.045718
H	2.890422	-3.829290	0.468252
H	1.912513	-0.187458	1.704904
H	1.861282	-1.054520	3.248481
H	4.700841	-2.182807	0.620157
H	3.612002	-0.877185	0.117622
H	-1.649265	-2.623177	-0.849480
H	0.862720	-0.106055	-1.929590
H	-1.146780	1.293340	1.569806
H	-3.193115	-2.082881	0.848731
H	-2.484942	1.630040	-1.151526
H	0.585382	2.976287	1.903915
H	-5.588782	-1.523655	1.040121
H	-4.879897	2.192699	-0.949171
H	3.955725	1.046191	-3.287163
H	2.201746	0.930338	-3.515971
H	3.046468	-0.269222	-2.518593
H	1.865056	4.840356	1.321949
H	3.635365	4.790338	1.262063
H	2.760753	3.690880	2.341624

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	C25	1.336686
O2	C9	1.405383
O2	C10	1.404441
O3	C11	1.218452
O4	C26	1.405871
O4	C18	1.342763
O5	C21	1.340659
O5	C27	1.402895
N6	C7	1.448055
N6	C8	1.450209
N6	C11	1.355302
C7	C9	1.520923
C7	H28	1.097236
C7	H29	1.087238
C8	H30	1.087900
C8	H31	1.096492
C8	C10	1.520268
C9	H32	1.098235
C9	H33	1.091586
C10	H34	1.091548
C10	H35	1.100397
C11	C13	1.494845
C12	C15	1.478529
C12	C13	1.341242
C12	C14	1.477390
C13	H36	1.084536
C14	C17	1.384803
C14	C16	1.400644
C15	C19	1.394497
C15	C20	1.395281
C16	H37	1.081216
C16	C18	1.381163
C17	C22	1.392232
C17	H38	1.082291
C18	C21	1.411687
C19	H39	1.082372
C19	C23	1.384803
C20	H40	1.082090
C20	C24	1.384772
C21	C22	1.385409
C22	H41	1.081314
C23	C25	1.381198
C23	H42	1.081552
C24	C25	1.382192
C24	H43	1.081666
C26	H44	1.087321
C26	H45	1.094385
C26	H46	1.094975
C27	H49	1.094804
C27	H47	1.094806
C27	H48	1.087379

Total SCF energy

	Value	Units
Total Energy	-1269.05236483	Eh
Nuclear Repulsion	2556.51320745	Eh
Electronic Energy	-3825.56557228	Eh
One Electron Energy	-6813.25130649	Eh
Two Electron Energy	2987.68573421	Eh
Potential Energy	-2532.81698406	Eh
Kinetic Energy	1263.76461923	Eh
Virial Ratio	2.00418412
Dispersion correction	-0.028766215	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.25895	-24.00436	0.25460
y	0.33897	0.39418	0.73315
z	4.56012	-3.60716	0.95296
μ [Debye]			3.12389

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.05236483	Eh
Final Single Point Energy	-1269.08113105
Nuclear Repulsion	2556.51320745	Eh
Dispersion correction	-0.028766215	Eh

Report data

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