Flometoquin_CONF341_water

Title:	Flometoquin_CONF341_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348762
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_CONF341_water
F	7.353985	-1.486011	-1.983327
F	6.049308	-2.942224	-1.080858
F	5.338951	-1.734449	-2.700503
O	-3.037048	2.182774	1.849446
O	0.778301	-1.081067	1.614983
O	-2.404839	4.075373	2.604758
O	5.752424	-0.759598	-0.741356
O	-2.542853	3.814350	0.372311
N	-3.992586	-0.575369	-1.080634
C	-2.435072	0.273637	0.564009
C	-2.819770	-0.665993	-0.412966
C	-4.564365	1.383378	0.196498
C	-4.822773	0.392655	-0.805105
C	-3.364036	1.299936	0.839835
C	-1.189424	0.135548	1.208004
C	-0.758111	-1.909128	-0.053496
C	-1.959200	-1.746345	-0.695415
C	-0.387322	-0.927061	0.900184
C	-6.111204	0.465153	-1.574615
C	-5.572811	2.448335	0.492351
C	0.108445	-3.098670	-0.329044
C	-6.255830	-0.544672	-2.697323
C	1.980627	-0.976162	0.975471
C	2.149219	-0.294520	-0.222478
C	3.065058	-1.574256	1.606238
C	-2.644262	3.414333	1.499714
C	3.407795	-0.237961	-0.804721
C	4.320453	-1.509136	1.029213
C	4.476915	-0.850229	-0.178122
C	-1.996937	5.441893	2.467937
C	6.106206	-1.719258	-1.609340
H	-0.866726	0.848940	1.955218
H	-2.279630	-2.475163	-1.429720
H	-6.942018	0.350989	-0.870338
H	-6.220044	1.478246	-1.973521
H	-5.585237	3.207703	-0.292094
H	-6.577315	2.030246	0.546773
H	-5.387841	2.952059	1.438775
H	1.006919	-2.830208	-0.887687
H	0.434274	-3.584311	0.591568
H	-0.435650	-3.833361	-0.919914
H	-6.235135	-1.570460	-2.332230
H	-7.210190	-0.394640	-3.201878
H	-5.469012	-0.439971	-3.443712
H	1.316824	0.191703	-0.714643
H	2.926010	-2.093300	2.545553
H	3.543948	0.297554	-1.734999
H	5.167387	-1.967498	1.522317
H	-2.762930	6.031113	1.965916
H	-1.054540	5.518538	1.927794
H	-1.864084	5.810141	3.480286

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	1.323338
F2	C31	1.333483
F3	C31	1.333997
O4	C14	1.380449
O4	C26	1.339153
O5	C18	1.375984
O5	C23	1.365858
O6	C26	1.309740
O6	C30	1.432648
O7	C29	1.397272
O7	C31	1.341456
O8	C26	1.200556
N9	C11	1.352587
N9	C13	1.304683
C10	C14	1.411504
C10	C11	1.409034
C10	C15	1.409055
C11	C17	1.409794
C12	C14	1.364417
C12	C20	1.496204
C12	C13	1.432311
C13	C19	1.502483
C15	C18	1.366477
C15	H32	1.082308
C16	C21	1.497283
C16	C18	1.418254
C16	C17	1.371559
C17	H33	1.083077
C19	C22	1.516950
C19	H34	1.095122
C19	H35	1.094226
C20	H38	1.087966
C20	H37	1.089398
C20	H36	1.091855
C21	H39	1.091517
C21	H41	1.088548
C21	H40	1.090660
C22	H43	1.089903
C22	H42	1.089019
C22	H44	1.089560
C23	C24	1.388575
C23	C25	1.389811
C24	C27	1.387883
C24	H45	1.082368
C25	C28	1.383190
C25	H46	1.082152
C27	H47	1.082003
C27	C29	1.382214
C28	H48	1.081917
C28	C29	1.384304
C30	H51	1.085406
C30	H49	1.089014
C30	H50	1.088917

Solvation input


CPCM Dielectric	-0.03309164Eh
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	-1581.01130315	Eh
Nuclear Repulsion	3018.15512975	Eh
Electronic Energy	-4599.16643290	Eh
One Electron Energy	-8166.02569015	Eh
Two Electron Energy	3566.85925725	Eh
Potential Energy	-3155.76256740	Eh
Kinetic Energy	1574.75126425	Eh
Virial Ratio	2.00397526
Dispersion correction	-0.024725424	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-59.17578	57.93339	-1.24239
y	14.52512	-13.32064	1.20448
z	3.94610	-2.82482	1.12128
μ [Debye]			5.24102

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.01130315	Eh
Final Single Point Energy	-1581.03602858
CPCM Dielectric	-0.03309164	Eh
Nuclear Repulsion	3018.15512975	Eh
Dispersion correction	-0.024725424	Eh

Report data

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