flumorph_E_CONF5_gas

Title:	flumorph_E_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399183
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_E_CONF5_gas
F	2.823510	4.146200	1.910933
O	4.680379	-0.836679	-2.319223
O	2.169154	-2.697462	1.324363
O	-4.352571	-1.413761	-1.858606
O	-5.722312	0.072917	-0.275315
N	2.786308	-1.225903	-0.277238
C	2.513466	-0.309084	-1.362120
C	4.201154	-1.402070	-0.015453
C	3.309420	-0.724132	-2.591742
C	4.923245	-1.772652	-1.298784
C	1.865161	-1.862295	0.492282
C	-0.169978	-0.351851	0.492372
C	0.422960	-1.538968	0.293713
C	-1.625290	-0.195047	0.300758
C	0.595549	0.843568	0.906768
C	-2.284305	-0.889355	-0.723184
C	-2.373002	0.621994	1.131149
C	-3.650232	-0.789485	-0.898037
C	1.543125	0.780707	1.927494
C	0.397222	2.063392	0.259510
C	-4.403437	0.032542	-0.032922
C	-3.750936	0.728607	0.969788
C	2.298853	1.890353	2.271373
C	1.146845	3.180307	0.587464
C	2.094388	3.073242	1.588314
C	-3.666780	-2.261563	-2.740379
C	-6.528053	0.865796	0.556166
H	2.782748	0.711411	-1.066952
H	1.452885	-0.312968	-1.604150
H	4.334349	-2.178196	0.734696
H	4.609004	-0.466581	0.386496
H	2.908616	-1.675829	-2.973187
H	3.195172	0.025351	-3.376877
H	6.001143	-1.794763	-1.131466
H	4.609460	-2.779783	-1.611009
H	-0.196341	-2.410545	0.113052
H	-1.694077	-1.495598	-1.397231
H	-1.892952	1.170730	1.930361
H	1.684438	-0.142331	2.474739
H	-0.347771	2.137359	-0.522367
H	-4.303653	1.365245	1.646945
H	3.029187	1.839933	3.067614
H	0.999328	4.121657	0.075606
H	-2.918080	-1.726068	-3.333790
H	-4.412700	-2.673712	-3.415890
H	-3.172486	-3.088659	-2.220221
H	-6.487616	0.542932	1.601428
H	-7.548387	0.751764	0.197616
H	-6.257752	1.925617	0.506973

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	1.336765
O2	C10	1.405818
O2	C9	1.402306
O3	C11	1.217487
O4	C18	1.343761
O4	C26	1.402356
O5	C21	1.341572
O5	C27	1.403295
N6	C8	1.449605
N6	C11	1.358553
N6	C7	1.446364
C7	H29	1.087854
C7	H28	1.095923
C7	C9	1.522425
C8	H31	1.096834
C8	H30	1.087583
C8	C10	1.518448
C9	H32	1.100850
C9	H33	1.091428
C10	H34	1.091031
C10	H35	1.100117
C11	C13	1.491279
C12	C15	1.478777
C12	C13	1.341748
C12	C14	1.476224
C13	H36	1.084352
C14	C16	1.401721
C14	C17	1.384261
C15	C19	1.394178
C15	C20	1.395080
C16	C18	1.380690
C16	H37	1.081776
C17	C22	1.391440
C17	H38	1.081804
C18	C21	1.411195
C19	C23	1.385890
C19	H39	1.082333
C20	H40	1.082505
C20	C24	1.384553
C21	C22	1.384085
C22	H41	1.081363
C23	C25	1.381160
C23	H42	1.081633
C24	C25	1.382390
C24	H43	1.081619
C26	H46	1.094979
C26	H45	1.087464
C26	H44	1.095191
C27	H47	1.094737
C27	H49	1.094853
C27	H48	1.087494

Total SCF energy

	Value	Units
Total Energy	-1269.05091799	Eh
Nuclear Repulsion	2473.23307546	Eh
Electronic Energy	-3742.28399346	Eh
One Electron Energy	-6646.64780627	Eh
Two Electron Energy	2904.36381282	Eh
Potential Energy	-2532.81884684	Eh
Kinetic Energy	1263.76792884	Eh
Virial Ratio	2.00418035
Dispersion correction	-0.025659093	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.03327	5.03670	-0.99657
y	-9.75863	10.32745	0.56883
z	-11.00374	10.20534	-0.79840
μ [Debye]			3.55321

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.05091799	Eh
Final Single Point Energy	-1269.07657709
Nuclear Repulsion	2473.23307546	Eh
Dispersion correction	-0.025659093	Eh

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