flumorph_Z_CONF16_water

Title:	flumorph_Z_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399148
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_CONF16_water
F	-6.265871	0.654140	-0.351926
O	2.938290	-3.202574	3.156222
O	1.676893	-1.994338	-1.060634
O	0.771867	3.541785	-2.367450
O	2.756333	3.749155	-0.746576
N	1.364935	-3.228100	0.813023
C	0.744521	-3.350966	2.124694
C	2.724253	-3.745672	0.808394
C	1.622120	-2.688400	3.172246
C	3.539992	-3.054160	1.884555
C	0.968878	-2.324515	-0.109665
C	-0.811934	-0.557464	-0.174040
C	-0.427411	-1.829598	0.013501
C	0.141518	0.565067	-0.285674
C	-2.253046	-0.230831	-0.232911
C	-0.029700	1.526019	-1.291632
C	1.198246	0.703942	0.598316
C	0.855810	2.577735	-1.425695
C	-3.154063	-1.079304	-0.877749
C	-2.745875	0.932901	0.359748
C	1.943597	2.695139	-0.535413
C	2.096661	1.759535	0.473304
C	-4.508500	-0.790075	-0.920626
C	-4.097872	1.234866	0.332596
C	-4.956839	0.364784	-0.310548
C	-0.342355	3.524597	-3.240365
C	3.889025	3.894114	0.091293
H	0.610062	-4.410319	2.355319
H	-0.238041	-2.885056	2.138533
H	3.185051	-3.605560	-0.165709
H	2.684483	-4.820551	1.002527
H	1.630732	-1.602776	3.003385
H	1.212081	-2.869795	4.166692
H	4.535618	-3.495982	1.941694
H	3.654625	-1.990747	1.632407
H	-1.186671	-2.579780	0.206503
H	-0.860307	1.425865	-1.978097
H	1.331550	0.001067	1.410971
H	-2.795461	-1.971541	-1.374411
H	-2.071420	1.611201	0.865909
H	2.907813	1.838557	1.184274
H	-5.198974	-1.448053	-1.431738
H	-4.473162	2.132917	0.805354
H	-0.365164	2.624126	-3.859264
H	-0.237640	4.390527	-3.889729
H	-1.286600	3.605286	-2.695624
H	3.606878	4.048982	1.135570
H	4.422041	4.774145	-0.260725
H	4.555897	3.030715	0.027151

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	1.341269
O2	C10	1.414641
O2	C9	1.413130
O3	C11	1.230709
O4	C18	1.350312
O4	C26	1.415545
O5	C27	1.416343
O5	C21	1.347620
N6	C11	1.350807
N6	C8	1.454527
N6	C7	1.456190
C7	H29	1.087516
C7	H28	1.092472
C7	C9	1.518729
C8	H31	1.092993
C8	H30	1.086666
C8	C10	1.517149
C9	H32	1.098712
C9	H33	1.090852
C10	H35	1.098893
C10	H34	1.090753
C11	C13	1.486518
C12	C14	1.477027
C12	C13	1.342145
C12	C15	1.478837
C13	H36	1.084665
C14	C16	1.401676
C14	C17	1.384702
C15	C19	1.395548
C15	C20	1.395850
C16	H37	1.082207
C16	C18	1.381379
C17	C22	1.391781
C17	H38	1.082687
C18	C21	1.410555
C19	H39	1.082292
C19	C23	1.385638
C20	C24	1.385574
C20	H40	1.082210
C21	C22	1.384303
C22	H41	1.081522
C23	C25	1.380906
C23	H42	1.082093
C24	H43	1.082053
C24	C25	1.381485
C26	H44	1.092888
C26	H45	1.087416
C26	H46	1.093093
C27	H47	1.092751
C27	H48	1.087418
C27	H49	1.092836

Solvation input


CPCM Dielectric	-0.05485233Eh
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	-1269.07364391	Eh
Nuclear Repulsion	2464.53409253	Eh
Electronic Energy	-3733.60773643	Eh
One Electron Energy	-6630.93966388	Eh
Two Electron Energy	2897.33192744	Eh
Potential Energy	-2532.75896656	Eh
Kinetic Energy	1263.68532265	Eh
Virial Ratio	2.00426397
Dispersion correction	-0.024660321	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.43983	-20.94739	-0.50756
y	-2.65562	2.22700	-0.42863
z	6.14464	-4.58852	1.55612
μ [Debye]			4.30072

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.07364391	Eh
Final Single Point Energy	-1269.09830423
CPCM Dielectric	-0.05485233	Eh
Nuclear Repulsion	2464.53409253	Eh
Dispersion correction	-0.024660321	Eh

Report data

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