Flometoquin_CONF275_water

Title:	Flometoquin_CONF275_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348773
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_CONF275_water
F	7.246379	0.369921	1.002877
F	5.941539	-1.131292	1.831653
F	6.607095	-1.302478	-0.194214
O	-1.834796	2.126773	0.262307
O	0.503451	-2.295707	-0.808432
O	-0.688710	3.586074	-0.796912
O	5.200693	0.344486	0.334824
O	-2.300291	2.479672	-1.914867
N	-4.624726	-0.909529	0.593034
C	-2.363838	-0.194240	0.115695
C	-3.347301	-1.193670	0.258112
C	-4.080971	1.434633	0.672971
C	-4.984241	0.332470	0.789312
C	-2.791914	1.131356	0.337617
C	-1.044972	-0.549201	-0.235058
C	-1.704275	-2.897362	-0.298624
C	-2.981306	-2.539062	0.040310
C	-0.736684	-1.867626	-0.430733
C	-6.432389	0.570302	1.108230
C	-4.546507	2.835591	0.922701
C	-1.321164	-4.325814	-0.525876
C	-7.259878	0.808214	-0.153843
C	1.626263	-1.573237	-0.502923
C	2.537969	-1.349858	-1.522608
C	1.885458	-1.141688	0.791937
C	-1.661546	2.718828	-0.926741
C	3.740839	-0.718716	-1.243267
C	3.079920	-0.498939	1.068541
C	3.999373	-0.308249	0.051089
C	-0.332700	4.334999	-1.965686
C	6.224460	-0.426365	0.735494
H	-0.285508	0.213811	-0.346034
H	-3.741915	-3.301770	0.152976
H	-6.818337	-0.305780	1.630076
H	-6.546283	1.417577	1.785309
H	-3.755123	3.572144	0.809284
H	-5.349778	3.110630	0.238514
H	-4.938942	2.938744	1.935205
H	-2.175927	-4.979748	-0.363885
H	-0.963253	-4.491585	-1.543222
H	-0.525148	-4.642731	0.149744
H	-6.915210	1.681810	-0.708040
H	-7.211755	-0.051389	-0.822536
H	-8.306552	0.971647	0.103035
H	2.319387	-1.680910	-2.529279
H	1.172209	-1.310626	1.587933
H	4.457213	-0.541366	-2.034244
H	3.286862	-0.153251	2.072465
H	-1.170144	4.934684	-2.319088
H	0.015721	3.677925	-2.761198
H	0.476233	4.990246	-1.658814

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	1.322832
F2	C31	1.333616
F3	C31	1.333544
O4	C14	1.382968
O4	C26	1.339545
O5	C18	1.365227
O5	C23	1.369673
O6	C30	1.433061
O6	C26	1.309726
O7	C29	1.396330
O7	C31	1.342701
O8	C26	1.200660
N9	C13	1.307799
N9	C11	1.350823
C10	C11	1.409377
C10	C14	1.410568
C10	C15	1.410118
C11	C17	1.411194
C12	C14	1.366055
C12	C20	1.497255
C12	C13	1.429754
C13	C19	1.501801
C15	H32	1.082261
C15	C18	1.368055
C16	C21	1.496293
C16	C17	1.368964
C16	C18	1.419169
C17	H33	1.083025
C19	C22	1.527799
C19	H34	1.090320
C19	H35	1.090542
C20	H36	1.087043
C20	H38	1.090784
C20	H37	1.090414
C21	H39	1.088343
C21	H40	1.091134
C21	H41	1.091119
C22	H42	1.090459
C22	H44	1.090056
C22	H43	1.090130
C23	C24	1.385952
C23	C25	1.389273
C24	H45	1.082017
C24	C27	1.386819
C25	H46	1.082069
C25	C28	1.384332
C27	C29	1.382274
C27	H47	1.081799
C28	C29	1.384545
C28	H48	1.081753
C30	H49	1.088957
C30	H50	1.089028
C30	H51	1.085307

Solvation input


CPCM Dielectric	-0.03459354Eh
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	-1581.01190273	Eh
Nuclear Repulsion	3056.60241881	Eh
Electronic Energy	-4637.61432153	Eh
One Electron Energy	-8242.82780823	Eh
Two Electron Energy	3605.21348669	Eh
Potential Energy	-3155.76836934	Eh
Kinetic Energy	1574.75646661	Eh
Virial Ratio	2.00397232
Dispersion correction	-0.024488149	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-62.71399	62.55272	-0.16127
y	8.08385	-6.85544	1.22841
z	-6.67745	6.68537	0.00791
μ [Debye]			3.14922

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.01190273	Eh
Final Single Point Energy	-1581.03639087
CPCM Dielectric	-0.03459354	Eh
Nuclear Repulsion	3056.60241881	Eh
Dispersion correction	-0.024488149	Eh

Report data

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