Flometoquin_CONF351_water

Title:	Flometoquin_CONF351_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348754
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H20F3NO5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Flometoquin_CONF351_water
F	6.263469	-2.325418	-1.081212
F	5.472156	-1.033976	-2.595251
F	7.360540	-0.567782	-1.668454
O	-3.082553	1.845469	2.153382
O	0.577239	-1.592640	1.419938
O	-1.734406	3.032742	0.878533
O	5.578580	-0.284858	-0.498350
O	-1.846587	3.407879	3.093482
N	-4.148368	-0.425742	-1.139424
C	-2.563279	0.077162	0.617435
C	-2.982923	-0.673356	-0.498942
C	-4.594978	1.387687	0.379729
C	-4.921081	0.542031	-0.730632
C	-3.421504	1.124153	1.022646
C	-1.341341	-0.239682	1.243219
C	-0.975051	-2.040246	-0.363278
C	-2.168096	-1.726435	-0.962171
C	-0.581715	-1.264190	0.754146
C	-6.212368	0.776955	-1.461232
C	-5.514180	2.498193	0.779158
C	-0.128129	-3.171688	-0.855419
C	-6.469089	-0.144430	-2.638623
C	1.782340	-1.242086	0.882810
C	1.924085	-0.359163	-0.180037
C	2.901900	-1.809321	1.481616
C	-2.174137	2.827220	2.095384
C	3.193939	-0.060687	-0.656071
C	4.165878	-1.502522	1.012092
C	4.299491	-0.636688	-0.060687
C	-0.700142	4.013441	0.715032
C	6.147120	-1.047378	-1.444480
H	-0.995214	0.298568	2.116683
H	-2.512258	-2.300378	-1.813707
H	-7.034454	0.694958	-0.742604
H	-6.237914	1.818614	-1.796467
H	-5.164257	3.040455	1.653777
H	-5.626153	3.218967	-0.032635
H	-6.511926	2.118618	1.004373
H	0.160085	-3.844493	-0.046729
H	-0.667671	-3.754230	-1.599974
H	0.792178	-2.814839	-1.322388
H	-5.699876	-0.050468	-3.404217
H	-6.511616	-1.190120	-2.336866
H	-7.424782	0.104443	-3.098384
H	1.065004	0.105877	-0.645543
H	2.783030	-2.487309	2.316707
H	3.307979	0.634370	-1.477481
H	5.037317	-1.930263	1.489691
H	-0.491584	4.042271	-0.349644
H	0.200328	3.719405	1.254581
H	-1.032412	4.995867	1.049066

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	C31	1.333749
F2	C31	1.334178
F3	C31	1.323845
O4	C14	1.383383
O4	C26	1.338812
O5	C23	1.365160
O5	C18	1.376348
O6	C26	1.310087
O6	C30	1.434645
O7	C29	1.396926
O7	C31	1.341580
O8	C26	1.200272
N9	C11	1.352698
N9	C13	1.304140
C10	C11	1.409140
C10	C15	1.408946
C10	C14	1.413130
C11	C17	1.409787
C12	C14	1.363757
C12	C20	1.495894
C12	C13	1.433310
C13	C19	1.502128
C15	H32	1.082800
C15	C18	1.365958
C16	C18	1.416196
C16	C21	1.496543
C16	C17	1.371316
C17	H33	1.083038
C19	H35	1.094572
C19	C22	1.516940
C19	H34	1.094977
C20	H38	1.091007
C20	H37	1.091357
C20	H36	1.086946
C21	H39	1.090740
C21	H40	1.088496
C21	H41	1.091955
C22	H42	1.089335
C22	H44	1.089342
C22	H43	1.089189
C23	C24	1.388988
C23	C25	1.390589
C24	H45	1.082117
C24	C27	1.388606
C25	C28	1.382830
C25	H46	1.082208
C27	H47	1.082046
C27	C29	1.381486
C28	H48	1.081882
C28	C29	1.385054
C30	H50	1.090145
C30	H49	1.085294
C30	H51	1.089561

Solvation input


CPCM Dielectric	-0.03545090Eh
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	-1581.00947467	Eh
Nuclear Repulsion	3060.46972811	Eh
Electronic Energy	-4641.47920277	Eh
One Electron Energy	-8249.59650648	Eh
Two Electron Energy	3608.11730371	Eh
Potential Energy	-3155.74226025	Eh
Kinetic Energy	1574.73278558	Eh
Virial Ratio	2.00398588
Dispersion correction	-0.025420065	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-58.00430	57.01001	-0.99430
y	9.88917	-9.18368	0.70549
z	-2.28703	1.11435	-1.17268
μ [Debye]			4.29971

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.00947467	Eh
Final Single Point Energy	-1581.03489473
CPCM Dielectric	-0.0354509	Eh
Nuclear Repulsion	3060.46972811	Eh
Dispersion correction	-0.025420065	Eh

Report data

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