flumorph_E_CONF5_water

Title:	flumorph_E_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399166
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_water
F	2.804222	4.130494	2.012763
O	4.648583	-0.831961	-2.395745
O	2.203587	-2.637042	1.356740
O	-4.343500	-1.444285	-1.836481
O	-5.715611	0.079095	-0.289192
N	2.785533	-1.224171	-0.309889
C	2.481465	-0.332275	-1.414595
C	4.212949	-1.366972	-0.072608
C	3.260240	-0.757471	-2.647303
C	4.925002	-1.747898	-1.355150
C	1.885595	-1.821233	0.488606
C	-0.166456	-0.357267	0.517878
C	0.439968	-1.531583	0.292651
C	-1.622437	-0.206932	0.322914
C	0.592112	0.835899	0.954086
C	-2.275483	-0.913937	-0.696396
C	-2.372903	0.620457	1.144365
C	-3.640118	-0.806906	-0.876360
C	1.485368	0.778644	2.022459
C	0.441606	2.044269	0.272539
C	-4.394359	0.030295	-0.028856
C	-3.750233	0.732267	0.975426
C	2.235261	1.886952	2.388386
C	1.186434	3.158971	0.620000
C	2.076102	3.055990	1.672472
C	-3.641557	-2.306644	-2.711619
C	-6.522114	0.926486	0.508047
H	2.743115	0.695124	-1.143208
H	1.420214	-0.356934	-1.649007
H	4.396969	-2.124344	0.684447
H	4.604152	-0.416380	0.305252
H	2.882081	-1.723791	-3.006379
H	3.109647	-0.023718	-3.439816
H	6.002799	-1.739749	-1.189417
H	4.636707	-2.765291	-1.650476
H	-0.155083	-2.407645	0.056589
H	-1.688026	-1.531801	-1.362220
H	-1.900061	1.178027	1.942049
H	1.592070	-0.134225	2.593826
H	-0.252060	2.114053	-0.555394
H	-4.306225	1.377794	1.641785
H	2.923829	1.839643	3.221728
H	1.078107	4.090268	0.080115
H	-2.890012	-1.771006	-3.297125
H	-4.380473	-2.724468	-3.391071
H	-3.155720	-3.125238	-2.174504
H	-6.513685	0.627249	1.558947
H	-7.536159	0.833719	0.126618
H	-6.212933	1.971900	0.432824

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	1.341833
O2	C10	1.413572
O2	C9	1.412914
O3	C11	1.233013
O4	C18	1.350122
O4	C26	1.415010
O5	C21	1.347540
O5	C27	1.415665
N6	C8	1.454033
N6	C11	1.343118
N6	C7	1.452002
C7	H29	1.087111
C7	H28	1.094377
C7	C9	1.518832
C8	H31	1.095191
C8	H30	1.086558
C8	C10	1.515598
C9	H32	1.098050
C9	H33	1.090481
C10	H34	1.090495
C10	H35	1.097916
C11	C13	1.487324
C12	C15	1.479645
C12	C13	1.340707
C12	C14	1.476649
C13	H36	1.085033
C14	C16	1.401898
C14	C17	1.386562
C15	C19	1.393774
C15	C20	1.395463
C16	C18	1.380605
C16	H37	1.081750
C17	C22	1.392149
C17	H38	1.082018
C18	C21	1.409982
C19	C23	1.387295
C19	H39	1.082209
C20	H40	1.082366
C20	C24	1.384940
C21	C22	1.384285
C22	H41	1.081604
C23	C25	1.380041
C23	H42	1.082046
C24	C25	1.381959
C24	H43	1.081908
C26	H46	1.092990
C26	H45	1.087303
C26	H44	1.092953
C27	H47	1.092705
C27	H49	1.092768
C27	H48	1.087373

Solvation input


CPCM Dielectric	-0.04974452Eh
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	-1269.07296380	Eh
Nuclear Repulsion	2469.44945562	Eh
Electronic Energy	-3738.52241942	Eh
One Electron Energy	-6639.68621231	Eh
Two Electron Energy	2901.16379289	Eh
Potential Energy	-2532.76734489	Eh
Kinetic Energy	1263.69438110	Eh
Virial Ratio	2.00425624
Dispersion correction	-0.025567259	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.97418	5.02118	-0.95299
y	-9.69135	10.67679	0.98544
z	-11.57726	10.17322	-1.40404
μ [Debye]			4.98776

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.0729638	Eh
Final Single Point Energy	-1269.09853106
CPCM Dielectric	-0.04974452	Eh
Nuclear Repulsion	2469.44945562	Eh
Dispersion correction	-0.025567259	Eh

Report data

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