Flometoquin_CONF343_water

Title:	Flometoquin_CONF343_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348760
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_CONF343_water
F	5.190012	1.133409	1.052556
F	7.022063	0.044391	1.373090
F	6.166461	0.184840	-0.598868
O	-2.542358	2.164832	-1.527804
O	0.432639	-1.961478	-1.592850
O	-1.173569	2.656832	0.127669
O	5.237509	-1.092859	0.973989
O	-1.033011	3.736736	-1.840353
N	-4.342468	-0.716874	0.839026
C	-2.509443	-0.044081	-0.590227
C	-3.172010	-0.990902	0.217055
C	-4.295475	1.515137	-0.063646
C	-4.883657	0.462934	0.711571
C	-3.123210	1.224238	-0.696402
C	-1.291139	-0.391455	-1.206364
C	-1.399209	-2.605973	-0.188035
C	-2.596219	-2.266913	0.389710
C	-0.762149	-1.631627	-0.991077
C	-6.182174	0.734599	1.415803
C	-4.958562	2.852995	-0.147263
C	-0.777279	-3.952211	0.010602
C	-6.750159	-0.425237	2.211990
C	1.587307	-1.725880	-0.903214
C	2.762010	-2.160968	-1.508075
C	1.626176	-1.093111	0.333197
C	-1.522489	2.923288	-1.106481
C	3.979401	-1.940096	-0.889855
C	2.848920	-0.875714	0.951994
C	4.011625	-1.291465	0.333534
C	-0.046760	3.368834	0.656162
C	5.884238	0.050597	0.698017
H	-0.759983	0.300776	-1.847374
H	-3.120337	-2.984755	1.008511
H	-6.044449	1.599497	2.072533
H	-6.914868	1.064038	0.672215
H	-4.408365	3.558822	-0.763822
H	-5.963022	2.765629	-0.564381
H	-5.065806	3.295468	0.844339
H	-1.433727	-4.595185	0.593797
H	-0.577955	-4.448943	-0.939547
H	0.173560	-3.881192	0.542503
H	-7.690767	-0.125397	2.673833
H	-6.953152	-1.291213	1.583064
H	-6.078516	-0.741944	3.008967
H	2.723063	-2.666249	-2.464198
H	0.725125	-0.755967	0.827081
H	4.891946	-2.284980	-1.357627
H	2.880068	-0.391474	1.918980
H	0.849343	3.164507	0.073153
H	0.086344	2.996664	1.666910
H	-0.239022	4.439413	0.684516

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	1.334215
F2	C31	1.323030
F3	C31	1.334010
O4	C14	1.383234
O4	C26	1.338993
O5	C23	1.365417
O5	C18	1.377843
O6	C26	1.309912
O6	C30	1.433859
O7	C31	1.342353
O7	C29	1.397290
O8	C26	1.199939
N9	C13	1.304254
N9	C11	1.353481
C10	C11	1.409670
C10	C15	1.408743
C10	C14	1.413017
C11	C17	1.410514
C12	C13	1.433196
C12	C14	1.363528
C12	C20	1.495507
C13	C19	1.501962
C15	H32	1.082684
C15	C18	1.365359
C16	C17	1.371708
C16	C21	1.496199
C16	C18	1.414239
C17	H33	1.083010
C19	H34	1.094674
C19	H35	1.094666
C19	C22	1.517149
C20	H36	1.086763
C20	H37	1.091128
C20	H38	1.091127
C21	H41	1.091814
C21	H40	1.090530
C21	H39	1.088327
C22	H44	1.089303
C22	H42	1.089930
C22	H43	1.089343
C23	C25	1.389467
C23	C24	1.391074
C24	H45	1.082126
C24	C27	1.383120
C25	H46	1.081425
C25	C28	1.387542
C27	C29	1.385078
C27	H47	1.081894
C28	H48	1.081906
C28	C29	1.381023
C30	H49	1.088416
C30	H51	1.088075
C30	H50	1.085283

Solvation input


CPCM Dielectric	-0.03558154Eh
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	-1581.00941104	Eh
Nuclear Repulsion	3093.67165753	Eh
Electronic Energy	-4674.68106857	Eh
One Electron Energy	-8315.94066930	Eh
Two Electron Energy	3641.25960073	Eh
Potential Energy	-3155.75705099	Eh
Kinetic Energy	1574.74763995	Eh
Virial Ratio	2.00397636
Dispersion correction	-0.025685801	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-57.33238	56.28821	-1.04417
y	-2.24216	2.13988	-0.10228
z	8.19920	-6.71541	1.48378
μ [Debye]			4.61906

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.00941104	Eh
Final Single Point Energy	-1581.03509684
CPCM Dielectric	-0.03558154	Eh
Nuclear Repulsion	3093.67165753	Eh
Dispersion correction	-0.025685801	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License