flumorph_E_CONF3_water

Title:	flumorph_E_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399167
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_CONF3_water
F	2.255034	4.486808	-0.747897
O	4.945693	-2.070097	-1.319272
O	2.277974	-1.486787	2.676559
O	-4.643082	1.464815	0.178220
O	-5.616435	-0.785279	-0.595487
N	2.940510	-1.307599	0.521205
C	2.690565	-1.267781	-0.909425
C	4.350562	-1.174727	0.853885
C	3.579947	-2.272897	-1.617646
C	5.174917	-2.177180	0.071062
C	2.001990	-1.389608	1.478184
C	-0.116197	-0.408807	0.522066
C	0.567122	-1.415305	1.083985
C	-1.553321	-0.548720	0.209207
C	0.521953	0.885719	0.195086
C	-2.403891	0.558646	0.338053
C	-2.090506	-1.755647	-0.210867
C	-3.754995	0.453423	0.071413
C	1.267950	1.583983	1.142252
C	0.371101	1.438090	-1.078064
C	-4.291279	-0.781069	-0.347984
C	-3.450156	-1.872452	-0.484797
C	1.862532	2.798285	0.831242
C	0.962932	2.645374	-1.408448
C	1.695696	3.306628	-0.441047
C	-4.155033	2.740496	0.549622
C	-6.208306	-1.997232	-1.026442
H	2.888433	-0.260840	-1.289728
H	1.653291	-1.509512	-1.126007
H	4.505111	-1.332157	1.918045
H	4.674738	-0.155777	0.617399
H	3.274163	-3.291753	-1.344551
H	3.458676	-2.164824	-2.696141
H	6.235319	-1.990879	0.245333
H	4.950418	-3.193787	0.420635
H	0.042361	-2.310534	1.400496
H	-1.989974	1.502148	0.667564
H	-1.452581	-2.618298	-0.352283
H	1.373392	1.193830	2.146249
H	-0.209723	0.915154	-1.826988
H	-3.834220	-2.826190	-0.819874
H	2.433756	3.341805	1.572125
H	0.851683	3.067122	-2.398624
H	-3.712882	2.733776	1.549061
H	-5.012008	3.409727	0.551124
H	-3.416299	3.117443	-0.162410
H	-6.104876	-2.788993	-0.280579
H	-5.786313	-2.342648	-1.973355
H	-7.265720	-1.788752	-1.170689

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	1.341581
O2	C9	1.412592
O2	C10	1.413166
O3	C11	1.233578
O4	C18	1.350193
O4	C26	1.415448
O5	C27	1.415932
O5	C21	1.348078
N6	C7	1.452846
N6	C11	1.342890
N6	C8	1.454846
C7	H28	1.094400
C7	C9	1.517510
C7	H29	1.086867
C8	H31	1.095114
C8	H30	1.086787
C8	C10	1.515680
C9	H33	1.090659
C9	H32	1.098250
C10	H34	1.090656
C10	H35	1.098222
C11	C13	1.488254
C12	C13	1.340043
C12	C15	1.479848
C12	C14	1.477424
C13	H36	1.084891
C14	C17	1.386255
C14	C16	1.402259
C15	C20	1.395987
C15	C19	1.393272
C16	H37	1.081712
C16	C18	1.381177
C17	H38	1.082180
C17	C22	1.391880
C18	C21	1.409775
C19	C23	1.387366
C19	H39	1.082288
C20	H40	1.082454
C20	C24	1.384540
C21	C22	1.384674
C22	H41	1.081387
C23	H42	1.081951
C23	C25	1.380205
C24	C25	1.382051
C24	H43	1.081987
C26	H44	1.092896
C26	H45	1.087326
C26	H46	1.093072
C27	H49	1.087380
C27	H48	1.092719
C27	H47	1.092655

Solvation input


CPCM Dielectric	-0.04924025Eh
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	-1269.07294740	Eh
Nuclear Repulsion	2472.37306874	Eh
Electronic Energy	-3741.44601614	Eh
One Electron Energy	-6645.60216219	Eh
Two Electron Energy	2904.15614605	Eh
Potential Energy	-2532.76116224	Eh
Kinetic Energy	1263.68821484	Eh
Virial Ratio	2.00426112
Dispersion correction	-0.025610575	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.26361	3.48914	-0.77446
y	-13.12360	12.66311	-0.46050
z	-3.45941	1.60346	-1.85595
μ [Debye]			5.24400

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.0729474	Eh
Final Single Point Energy	-1269.09855798
CPCM Dielectric	-0.04924025	Eh
Nuclear Repulsion	2472.37306874	Eh
Dispersion correction	-0.025610575	Eh

Report data

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