Flometoquin_CONF191_water

Title:	Flometoquin_CONF191_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348781
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_CONF191_water
F	6.465010	-1.216650	-0.385841
F	5.568795	-0.214148	-2.052483
F	6.951627	0.844839	-0.787660
O	-2.077916	1.779902	1.430264
O	0.428050	-2.586947	0.671936
O	-0.663993	3.377921	1.524339
O	5.003786	0.413790	0.010481
O	-1.512020	2.823766	-0.485814
N	-4.650828	-0.826525	-0.483991
C	-2.478835	-0.362051	0.470732
C	-3.400084	-1.221978	-0.160368
C	-4.203941	1.351125	0.440029
C	-5.041056	0.392656	-0.212446
C	-2.941741	0.936923	0.758462
C	-1.180452	-0.818608	0.767851
C	-1.724851	-2.984017	-0.213511
C	-2.993477	-2.535670	-0.475397
C	-0.820448	-2.087992	0.408958
C	-6.423201	0.769530	-0.661425
C	-4.668310	2.741825	0.744147
C	-1.291467	-4.371311	-0.569589
C	-6.402582	1.622050	-1.928741
C	1.536867	-1.811482	0.474868
C	1.623832	-0.877827	-0.550839
C	2.612079	-2.028466	1.324748
C	-1.416184	2.689118	0.703078
C	2.789350	-0.148172	-0.713109
C	3.783189	-1.308196	1.152737
C	3.855294	-0.369555	0.139927
C	0.111082	4.439347	0.953464
C	5.973538	-0.045498	-0.792765
H	-0.472320	-0.167266	1.263984
H	-3.707939	-3.192987	-0.955271
H	-6.978687	-0.148153	-0.853353
H	-6.955301	1.300889	0.130058
H	-4.170988	3.153392	1.620931
H	-4.469313	3.416277	-0.090780
H	-5.738309	2.776188	0.936814
H	-2.104043	-4.914515	-1.048348
H	-0.444371	-4.364495	-1.257206
H	-0.985507	-4.938266	0.310889
H	-5.905958	1.096721	-2.745056
H	-7.418894	1.850356	-2.249926
H	-5.885032	2.569576	-1.778609
H	0.796349	-0.706402	-1.225693
H	2.536698	-2.758769	2.119698
H	2.853804	0.594411	-1.497266
H	4.617155	-1.465398	1.823587
H	0.637679	4.897127	1.784826
H	-0.530069	5.180769	0.478969
H	0.833017	4.056575	0.233828

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	1.333690
F2	C31	1.333848
F3	C31	1.322643
O4	C26	1.339165
O4	C14	1.381349
O5	C23	1.367354
O5	C18	1.369986
O6	C30	1.432922
O6	C26	1.309470
O7	C29	1.396216
O7	C31	1.340361
O8	C26	1.200324
N9	C13	1.308593
N9	C11	1.351102
C10	C15	1.408021
C10	C14	1.408689
C10	C11	1.409419
C11	C17	1.410801
C12	C20	1.497389
C12	C14	1.366057
C12	C13	1.430087
C13	C19	1.501313
C15	C18	1.367385
C15	H32	1.082518
C16	C17	1.370770
C16	C21	1.496395
C16	C18	1.417136
C17	H33	1.082959
C19	H34	1.089745
C19	C22	1.527516
C19	H35	1.091750
C20	H36	1.088791
C20	H38	1.087750
C20	H37	1.091599
C21	H39	1.088375
C21	H40	1.091071
C21	H41	1.091005
C22	H42	1.090402
C22	H44	1.090047
C22	H43	1.090034
C23	C25	1.387609
C23	C24	1.389730
C24	H45	1.081454
C24	C27	1.384616
C25	C28	1.385596
C25	H46	1.082114
C27	C29	1.383083
C27	H47	1.081890
C28	C29	1.382762
C28	H48	1.081782
C30	H51	1.088844
C30	H49	1.085371
C30	H50	1.089003

Solvation input


CPCM Dielectric	-0.03299647Eh
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	-1581.01117980	Eh
Nuclear Repulsion	3076.83543261	Eh
Electronic Energy	-4657.84661242	Eh
One Electron Energy	-8283.13162627	Eh
Two Electron Energy	3625.28501385	Eh
Potential Energy	-3155.78870945	Eh
Kinetic Energy	1574.77752964	Eh
Virial Ratio	2.00395843
Dispersion correction	-0.025001711	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-58.32382	57.88711	-0.43670
y	8.12545	-7.04554	1.07992
z	0.06981	0.73042	0.80024
μ [Debye]			3.59222

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.0111798	Eh
Final Single Point Energy	-1581.03618151
CPCM Dielectric	-0.03299647	Eh
Nuclear Repulsion	3076.83543261	Eh
Dispersion correction	-0.025001711	Eh

Report data

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