Flometoquin_CONF372_water

Title:	Flometoquin_CONF372_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348748
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_CONF372_water
F	7.356626	-1.030954	-2.004011
F	6.568080	-2.548870	-0.698084
F	5.446153	-1.940199	-2.418240
O	-3.015122	2.034801	1.804939
O	0.757812	-1.288772	1.573010
O	-2.397841	3.950832	2.513760
O	5.698299	-0.496023	-0.741683
O	-2.528924	3.632614	0.289109
N	-4.059711	-0.780750	-1.033925
C	-2.457618	0.090935	0.553918
C	-2.871793	-0.864958	-0.395660
C	-4.582344	1.220442	0.199481
C	-4.876256	0.205354	-0.764183
C	-3.367704	1.133861	0.820713
C	-1.203610	-0.052190	1.182170
C	-0.810617	-2.115360	-0.062221
C	-2.023702	-1.955593	-0.680625
C	-0.419130	-1.127835	0.877562
C	-6.157674	0.244275	-1.545437
C	-5.551641	2.318252	0.514559
C	0.057270	-3.300002	-0.351670
C	-6.127578	1.292312	-2.655545
C	1.949424	-1.081530	0.940474
C	2.062193	-0.462546	-0.297428
C	3.084224	-1.509352	1.620876
C	-2.633082	3.260520	1.425641
C	3.317404	-0.293222	-0.863644
C	4.335889	-1.326938	1.060522
C	4.438977	-0.726096	-0.182886
C	-1.981351	5.310803	2.340824
C	6.247171	-1.494253	-1.450781
H	-0.861093	0.668697	1.913177
H	-2.361890	-2.689894	-1.401246
H	-6.313129	-0.740875	-1.984828
H	-7.006787	0.432720	-0.885613
H	-5.426521	3.167337	-0.159679
H	-6.581352	1.981151	0.417419
H	-5.433307	2.688023	1.531907
H	0.387532	-3.794889	0.562383
H	-0.484435	-4.029438	-0.950959
H	0.953937	-3.019913	-0.908185
H	-6.011417	2.303679	-2.266169
H	-5.306100	1.104950	-3.347740
H	-7.055517	1.265432	-3.226754
H	1.191171	-0.109860	-0.833858
H	2.988028	-1.981902	2.589743
H	3.410550	0.190638	-1.827032
H	5.218439	-1.644266	1.599816
H	-1.845667	5.704793	3.342986
H	-2.743952	5.891744	1.823698
H	-1.038994	5.367439	1.798022

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	1.323480
F2	C31	1.334823
F3	C31	1.332845
O4	C26	1.338734
O4	C14	1.380112
O5	C23	1.364914
O5	C18	1.376496
O6	C26	1.309913
O6	C30	1.432792
O7	C29	1.396810
O7	C31	1.341843
O8	C26	1.200420
N9	C13	1.308399
N9	C11	1.351156
C10	C11	1.409599
C10	C14	1.409656
C10	C15	1.409866
C11	C17	1.410655
C12	C13	1.430187
C12	C14	1.367032
C12	C20	1.497998
C13	C19	1.501301
C15	H32	1.082297
C15	C18	1.365726
C16	C21	1.496792
C16	C18	1.418330
C16	C17	1.370957
C17	H33	1.082988
C19	H35	1.091729
C19	H34	1.089840
C19	C22	1.526967
C20	H36	1.091420
C20	H37	1.087832
C20	H38	1.088913
C21	H41	1.091866
C21	H40	1.088425
C21	H39	1.090632
C22	H44	1.089988
C22	H42	1.089940
C22	H43	1.090442
C23	C24	1.388618
C23	C25	1.390593
C24	C27	1.387381
C24	H45	1.082046
C25	C28	1.383451
C25	H46	1.082248
C27	C29	1.381571
C27	H47	1.082087
C28	H48	1.081864
C28	C29	1.384811
C30	H49	1.085342
C30	H50	1.089253
C30	H51	1.088980

Solvation input


CPCM Dielectric	-0.03295174Eh
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	-1581.01119729	Eh
Nuclear Repulsion	3021.53636704	Eh
Electronic Energy	-4602.54756433	Eh
One Electron Energy	-8172.62602302	Eh
Two Electron Energy	3570.07845869	Eh
Potential Energy	-3155.76078752	Eh
Kinetic Energy	1574.74959023	Eh
Virial Ratio	2.00397626
Dispersion correction	-0.025019639	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-59.85379	58.62292	-1.23087
y	16.91378	-15.69699	1.21679
z	2.72448	-1.65960	1.06488
μ [Debye]			5.16527

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.01119729	Eh
Final Single Point Energy	-1581.03621693
CPCM Dielectric	-0.03295174	Eh
Nuclear Repulsion	3021.53636704	Eh
Dispersion correction	-0.025019639	Eh

Report data

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