flumorph_E_CONF1_water

Title:	flumorph_E_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399173
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_CONF1_water
F	2.732572	4.043120	0.512566
O	4.714880	-0.631349	1.554611
O	2.254775	-2.125243	-2.353884
O	-4.578200	1.456781	-0.600555
O	-5.682134	-0.602871	0.472880
N	2.849103	-1.833800	-0.192842
C	2.560344	-1.690616	1.224263
C	4.275903	-1.885713	-0.473313
C	3.327966	-0.516298	1.803616
C	4.965790	-0.694838	0.165341
C	1.943736	-1.901474	-1.181649
C	-0.134916	-0.649860	-0.466429
C	0.497018	-1.765768	-0.856305
C	-1.588582	-0.667611	-0.200267
C	0.587081	0.623372	-0.250591
C	-2.379430	0.440749	-0.535058
C	-2.197387	-1.767748	0.383267
C	-3.742326	0.437205	-0.305838
C	0.383432	1.346299	0.925841
C	1.501979	1.111803	-1.182142
C	-4.350777	-0.691627	0.279905
C	-3.568463	-1.781952	0.619070
C	1.103302	2.499443	1.190903
C	2.227959	2.267755	-0.935900
C	2.022153	2.934708	0.254800
C	-4.023957	2.629930	-1.165705
C	-6.339202	-1.700613	1.079941
H	2.859600	-2.610487	1.736731
H	1.495401	-1.559026	1.395153
H	4.450675	-1.874374	-1.545723
H	4.690552	-2.817988	-0.077799
H	2.945220	0.423119	1.388032
H	3.187574	-0.487931	2.884868
H	6.044497	-0.779054	0.028734
H	4.631945	0.228926	-0.326946
H	-0.081591	-2.657743	-1.073323
H	-1.909755	1.301820	-0.991903
H	-1.607493	-2.623333	0.684812
H	-0.328051	0.992555	1.660805
H	1.647043	0.597860	-2.123307
H	-4.007169	-2.653815	1.084584
H	0.958241	3.045105	2.113834
H	2.936539	2.641051	-1.663576
H	-4.848275	3.326856	-1.297788
H	-3.567784	2.438109	-2.140117
H	-3.279655	3.087425	-0.508970
H	-5.958603	-1.898109	2.085085
H	-6.250813	-2.610510	0.481336
H	-7.389813	-1.429927	1.151757

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	1.341535
O2	C9	1.413779
O2	C10	1.413173
O3	C11	1.233269
O4	C26	1.415224
O4	C18	1.350955
O5	C21	1.348195
O5	C27	1.416086
N6	C8	1.455032
N6	C11	1.342389
N6	C7	1.453296
C7	C9	1.517866
C7	H28	1.094687
C7	H29	1.086565
C8	H30	1.086617
C8	H31	1.094304
C8	C10	1.517236
C9	H32	1.096225
C9	H33	1.090697
C10	H34	1.090579
C10	H35	1.098699
C11	C13	1.489046
C12	C15	1.479522
C12	C14	1.477938
C12	C13	1.340371
C13	H36	1.085129
C14	C17	1.386166
C14	C16	1.402137
C15	C20	1.394055
C15	C19	1.395739
C16	C18	1.382042
C16	H37	1.082010
C17	C22	1.391278
C17	H38	1.082095
C18	C21	1.409812
C19	H39	1.082365
C19	C23	1.384995
C20	C24	1.387050
C20	H40	1.082115
C21	C22	1.384145
C22	H41	1.081347
C23	C25	1.382039
C23	H42	1.081939
C24	C25	1.380199
C24	H43	1.082103
C26	H45	1.092871
C26	H44	1.087498
C26	H46	1.092972
C27	H47	1.092783
C27	H49	1.087296
C27	H48	1.092727

Solvation input


CPCM Dielectric	-0.04891297Eh
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	-1269.07295052	Eh
Nuclear Repulsion	2508.86572402	Eh
Electronic Energy	-3777.93867454	Eh
One Electron Energy	-6718.44385315	Eh
Two Electron Energy	2940.50517861	Eh
Potential Energy	-2532.76290196	Eh
Kinetic Energy	1263.68995145	Eh
Virial Ratio	2.00425975
Dispersion correction	-0.027440485	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.76895	4.89303	-0.87592
y	-9.21149	9.13543	-0.07606
z	4.06127	-2.23310	1.82817
μ [Debye]			5.15630

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.07295052	Eh
Final Single Point Energy	-1269.100391
CPCM Dielectric	-0.04891297	Eh
Nuclear Repulsion	2508.86572402	Eh
Dispersion correction	-0.027440485	Eh

Report data

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