flumorph_E_CONF17_water

Title:	flumorph_E_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399170
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_CONF17_water
F	1.638948	5.307874	-0.339402
O	4.713758	-3.883493	-0.643442
O	2.768428	0.007924	1.577090
O	-4.484397	0.901704	-1.372409
O	-5.515329	-0.936665	0.104372
N	3.179074	-1.631995	0.078561
C	2.786510	-2.471873	-1.039807
C	4.610103	-1.657637	0.327588
C	3.314145	-3.879154	-0.841790
C	5.075966	-3.094764	0.472513
C	2.354657	-0.811398	0.756422
C	0.022205	0.006950	0.365685
C	0.898188	-0.996020	0.525849
C	-1.429138	-0.260770	0.334609
C	0.454272	1.409596	0.173146
C	-2.260818	0.490479	-0.507991
C	-1.997870	-1.252519	1.119854
C	-3.617432	0.239385	-0.576526
C	1.383219	1.745034	-0.809133
C	-0.083303	2.425857	0.962121
C	-4.183229	-0.773468	0.224504
C	-3.364011	-1.507240	1.065951
C	1.789037	3.058816	-0.990763
C	0.319042	3.741950	0.803459
C	1.251471	4.033467	-0.173827
C	-3.987171	1.976858	-2.147241
C	-6.139165	-1.923609	0.905574
H	3.192924	-2.047562	-1.963697
H	1.705238	-2.498911	-1.150852
H	4.845621	-1.109976	1.236516
H	5.135858	-1.170892	-0.500021
H	2.801526	-4.349284	0.008033
H	3.108199	-4.476619	-1.730514
H	6.163553	-3.119267	0.549751
H	4.663310	-3.523069	1.395604
H	0.529280	-2.014848	0.562101
H	-1.822559	1.263052	-1.125552
H	-1.387111	-1.825672	1.804791
H	1.788506	0.974924	-1.453678
H	-0.816030	2.188463	1.722588
H	-3.775346	-2.278577	1.702590
H	2.506153	3.316578	-1.758905
H	-0.087897	4.526406	1.427826
H	-4.838957	2.390751	-2.681677
H	-3.243434	1.646814	-2.876808
H	-3.548710	2.759709	-1.523211
H	-5.762375	-2.925385	0.685500
H	-7.199396	-1.888404	0.666983
H	-6.012304	-1.721789	1.971967

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	1.342262
O2	C9	1.413604
O2	C10	1.413734
O3	C11	1.231256
O4	C18	1.350453
O4	C26	1.415470
O5	C27	1.416035
O5	C21	1.347425
N6	C11	1.346305
N6	C8	1.452761
N6	C7	1.452669
C7	H28	1.094890
C7	H29	1.087295
C7	C9	1.515932
C8	C10	1.517684
C8	H30	1.086992
C8	H31	1.094658
C9	H32	1.098180
C9	H33	1.090508
C10	H35	1.098102
C10	H34	1.090601
C11	C13	1.486119
C12	C15	1.480260
C12	C14	1.476156
C12	C13	1.341249
C13	H36	1.084167
C14	C17	1.386951
C14	C16	1.402156
C15	C19	1.392958
C15	C20	1.394365
C16	C18	1.381357
C16	H37	1.081814
C17	C22	1.390730
C17	H38	1.081975
C18	C21	1.409839
C19	C23	1.386975
C19	H39	1.082943
C20	C24	1.385336
C20	H40	1.082384
C21	C22	1.384764
C22	H41	1.081419
C23	H42	1.082007
C23	C25	1.380690
C24	H43	1.082037
C24	C25	1.381844
C26	H46	1.092940
C26	H45	1.092859
C26	H44	1.087414
C27	H49	1.092712
C27	H48	1.087315
C27	H47	1.092684

Solvation input


CPCM Dielectric	-0.05461867Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1269.07389656	Eh
Nuclear Repulsion	2424.52475511	Eh
Electronic Energy	-3693.59865166	Eh
One Electron Energy	-6550.82059212	Eh
Two Electron Energy	2857.22194046	Eh
Potential Energy	-2532.76324438	Eh
Kinetic Energy	1263.68934783	Eh
Virial Ratio	2.00426098
Dispersion correction	-0.023570628	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.44643	2.39318	-1.05325
y	-20.17437	18.36297	-1.81140
z	-2.40876	1.40296	-1.00580
μ [Debye]			5.90778

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.07389656	Eh
Final Single Point Energy	-1269.09746719
CPCM Dielectric	-0.05461867	Eh
Nuclear Repulsion	2424.52475511	Eh
Dispersion correction	-0.023570628	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License