Flometoquin_CONF396_water

Title:	Flometoquin_CONF396_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348742
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_CONF396_water
F	6.352238	-2.472347	-1.237318
F	5.217931	-1.967870	-2.981314
F	7.200963	-1.167595	-2.727408
O	-2.562342	2.746494	0.742998
O	1.080363	-0.655022	1.611278
O	-3.539414	2.296591	2.665023
O	5.640158	-0.375831	-1.478737
O	-2.394732	4.210762	2.380848
N	-3.924766	-0.899472	-0.664399
C	-2.196928	0.410560	0.407502
C	-2.703714	-0.807242	-0.091249
C	-4.271511	1.456512	-0.301699
C	-4.670254	0.169125	-0.777375
C	-3.044028	1.531701	0.291683
C	-0.906024	0.448413	0.972625
C	-0.658435	-1.945916	0.570383
C	-1.913356	-1.971101	0.018351
C	-0.171604	-0.700184	1.037624
C	-5.985690	0.001977	-1.480912
C	-5.179196	2.641509	-0.416231
C	0.171397	-3.185246	0.689746
C	-5.855525	0.271033	-2.979460
C	2.170045	-0.593661	0.790273
C	3.408331	-0.770492	1.398127
C	2.085149	-0.351254	-0.574705
C	-2.816732	3.157232	1.992473
C	4.563702	-0.717161	0.638851
C	3.245349	-0.298640	-1.333735
C	4.469966	-0.485934	-0.723226
C	-3.848298	2.623192	4.026167
C	6.085036	-1.482933	-2.090437
H	-0.484552	1.372934	1.346088
H	-2.321867	-2.903601	-0.351086
H	-6.332349	-1.020101	-1.328073
H	-6.740492	0.661324	-1.050905
H	-5.984634	2.585292	0.318479
H	-4.656903	3.582078	-0.258205
H	-5.643885	2.694991	-1.399224
H	-0.398265	-4.057656	0.375638
H	1.066705	-3.135414	0.066934
H	0.502335	-3.351333	1.715561
H	-5.496816	1.280507	-3.181981
H	-5.158592	-0.427511	-3.441934
H	-6.819700	0.156700	-3.474174
H	3.467272	-0.950734	2.463505
H	1.133020	-0.195527	-1.063562
H	5.528105	-0.844901	1.112463
H	3.180552	-0.092521	-2.393646
H	-4.448537	1.797991	4.395208
H	-4.421640	3.546217	4.086489
H	-2.940473	2.707333	4.620604

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	1.333473
F2	C31	1.334428
F3	C31	1.323051
O4	C14	1.382544
O4	C26	1.339630
O5	C18	1.377875
O5	C23	1.365731
O6	C30	1.433454
O6	C26	1.309693
O7	C29	1.397236
O7	C31	1.340809
O8	C26	1.199518
N9	C11	1.352026
N9	C13	1.307829
C10	C15	1.409691
C10	C14	1.409947
C10	C11	1.410187
C11	C17	1.411115
C12	C14	1.365456
C12	C13	1.429206
C12	C20	1.497073
C13	C19	1.501091
C15	C18	1.364871
C15	H32	1.082521
C16	C21	1.496265
C16	C17	1.371204
C16	C18	1.416745
C17	H33	1.083015
C19	H35	1.090583
C19	C22	1.528064
C19	H34	1.090035
C20	H37	1.087397
C20	H38	1.088610
C20	H36	1.091645
C21	H39	1.088245
C21	H41	1.090597
C21	H40	1.091767
C22	H42	1.090287
C22	H43	1.089753
C22	H44	1.089701
C23	C24	1.390722
C23	C25	1.388932
C24	C27	1.383556
C24	H45	1.082124
C25	C28	1.387429
C25	H46	1.081564
C27	C29	1.384740
C27	H47	1.081988
C28	C29	1.381118
C28	H48	1.081709
C30	H51	1.088385
C30	H50	1.088272
C30	H49	1.085097

Solvation input


CPCM Dielectric	-0.03503124Eh
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	-1581.00973346	Eh
Nuclear Repulsion	3035.68023881	Eh
Electronic Energy	-4616.68997227	Eh
One Electron Energy	-8200.27270447	Eh
Two Electron Energy	3583.58273220	Eh
Potential Energy	-3155.76680407	Eh
Kinetic Energy	1574.75707061	Eh
Virial Ratio	2.00397056
Dispersion correction	-0.025339361	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-61.85408	59.63912	-2.21495
y	8.18818	-8.60741	-0.41923
z	9.62626	-8.75663	0.86963
μ [Debye]			6.14149

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.00973346	Eh
Final Single Point Energy	-1581.03507282
CPCM Dielectric	-0.03503124	Eh
Nuclear Repulsion	3035.68023881	Eh
Dispersion correction	-0.025339361	Eh

Report data

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