Flometoquin_CONF345_water

Title:	Flometoquin_CONF345_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348758
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_CONF345_water
F	7.489899	-2.073432	1.502539
F	6.701397	-0.504602	0.251015
F	5.961577	-0.755481	2.245272
O	-2.407619	2.808521	-0.042988
O	0.817119	-0.696494	-1.690750
O	-2.177452	4.612346	-1.168916
O	5.498757	-2.317704	0.725058
O	-3.669860	3.090202	-1.890240
N	-4.119557	-0.876978	0.737397
C	-2.278972	0.430515	-0.132583
C	-2.897948	-0.801154	0.160954
C	-4.228651	1.526137	0.814455
C	-4.757665	0.216569	1.052068
C	-3.005939	1.589662	0.212552
C	-1.005374	0.442953	-0.734975
C	-0.994837	-1.997190	-0.773150
C	-2.230109	-1.996192	-0.176246
C	-0.394883	-0.740735	-1.039379
C	-6.114384	0.090419	1.685361
C	-5.012987	2.743060	1.191990
C	-0.314702	-3.278227	-1.144319
C	-6.648209	-1.324924	1.798291
C	1.950901	-1.067098	-1.027185
C	3.070009	-1.308849	-1.816637
C	2.021510	-1.201326	0.353047
C	-2.834245	3.480388	-1.121804
C	4.260769	-1.691433	-1.226699
C	3.214743	-1.597246	0.942262
C	4.319150	-1.840755	0.148843
C	-2.522229	5.511957	-2.230203
C	6.388533	-1.418584	1.168689
H	-0.507505	1.376021	-0.965624
H	-2.725134	-2.935378	0.038411
H	-6.076407	0.549021	2.678953
H	-6.820223	0.706171	1.119405
H	-5.854983	2.892030	0.513048
H	-5.426605	2.645675	2.195327
H	-4.413792	3.650925	1.181627
H	0.064931	-3.256557	-2.166396
H	0.532598	-3.491014	-0.489783
H	-1.008495	-4.112884	-1.061751
H	-6.009203	-1.955850	2.414360
H	-7.636075	-1.307056	2.258340
H	-6.748009	-1.801255	0.823541
H	3.007003	-1.202482	-2.891793
H	1.161846	-1.011476	0.982202
H	5.127533	-1.896010	-1.841165
H	3.262586	-1.729597	2.014932
H	-2.352128	5.057638	-3.205043
H	-1.867701	6.369565	-2.112001
H	-3.559325	5.833469	-2.146093

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	1.324118
F2	C31	1.332431
F3	C31	1.334552
O4	C14	1.381631
O4	C26	1.340619
O5	C23	1.364964
O5	C18	1.376659
O6	C30	1.433353
O6	C26	1.309552
O7	C31	1.340495
O7	C29	1.396774
O8	C26	1.200413
N9	C13	1.304624
N9	C11	1.352910
C10	C11	1.409363
C10	C14	1.411106
C10	C15	1.408930
C11	C17	1.409904
C12	C14	1.364312
C12	C20	1.496201
C12	C13	1.432230
C13	C19	1.502551
C15	H32	1.082446
C15	C18	1.366191
C16	C21	1.497133
C16	C18	1.417569
C16	C17	1.371930
C17	H33	1.083143
C19	H35	1.094379
C19	H34	1.094981
C19	C22	1.516878
C20	H38	1.087824
C20	H36	1.091839
C20	H37	1.089609
C21	H40	1.091610
C21	H39	1.090519
C21	H41	1.088494
C22	H43	1.089882
C22	H42	1.089007
C22	H44	1.089490
C23	C24	1.390712
C23	C25	1.388540
C24	H45	1.082240
C24	C27	1.382862
C25	H46	1.082082
C25	C28	1.388428
C27	H47	1.081989
C27	C29	1.384854
C28	C29	1.381494
C28	H48	1.081863
C30	H49	1.088877
C30	H51	1.089042
C30	H50	1.085297

Solvation input


CPCM Dielectric	-0.03346482Eh
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	-1581.01150437	Eh
Nuclear Repulsion	3005.84851659	Eh
Electronic Energy	-4586.86002095	Eh
One Electron Energy	-8141.43359641	Eh
Two Electron Energy	3554.57357545	Eh
Potential Energy	-3155.75880554	Eh
Kinetic Energy	1574.74730117	Eh
Virial Ratio	2.00397791
Dispersion correction	-0.024604921	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-63.81749	62.79604	-1.02146
y	7.38176	-6.03427	1.34749
z	-4.29854	4.28223	-0.01631
μ [Debye]			4.29809

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.01150437	Eh
Final Single Point Energy	-1581.03610929
CPCM Dielectric	-0.03346482	Eh
Nuclear Repulsion	3005.84851659	Eh
Dispersion correction	-0.024604921	Eh

Report data

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