Flometoquin_CONF284_water

Title:	Flometoquin_CONF284_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348772
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_CONF284_water
F	5.858077	-1.390333	1.880380
F	6.702778	-1.163389	-0.074956
F	7.119884	0.299751	1.445949
O	-1.840046	2.170510	0.072277
O	0.530827	-2.180328	-1.156019
O	-0.775407	3.725793	-0.934785
O	5.144569	0.281448	0.590189
O	-2.382820	2.627517	-2.065696
N	-4.609068	-0.894305	0.308282
C	-2.353173	-0.147918	-0.145892
C	-3.329583	-1.158892	-0.037146
C	-4.074814	1.446669	0.487436
C	-4.972230	0.336098	0.561101
C	-2.787738	1.165538	0.127785
C	-1.035505	-0.480078	-0.518445
C	-1.675602	-2.829380	-0.658772
C	-2.955554	-2.492208	-0.305865
C	-0.717536	-1.788604	-0.758459
C	-6.400139	0.546157	0.976182
C	-4.550745	2.838523	0.768175
C	-1.281952	-4.246433	-0.933943
C	-6.567616	0.479448	2.493406
C	1.645954	-1.536086	-0.691429
C	2.653890	-1.270885	-1.605544
C	1.802118	-1.211604	0.650889
C	-1.724277	2.835717	-1.084029
C	3.836576	-0.686463	-1.177914
C	2.979296	-0.619621	1.076203
C	3.984132	-0.365057	0.158695
C	-0.480954	4.547449	-2.070507
C	6.181355	-0.491367	0.952680
H	-0.282135	0.291730	-0.610724
H	-3.710695	-3.263617	-0.217668
H	-6.772872	1.502175	0.606466
H	-7.010043	-0.230639	0.514172
H	-5.229033	3.181713	-0.014736
H	-5.097042	2.886787	1.709471
H	-3.736179	3.555835	0.834040
H	-0.933963	-4.377615	-1.959772
H	-0.475187	-4.575238	-0.277066
H	-2.128268	-4.913778	-0.782740
H	-6.259005	-0.492680	2.878168
H	-5.976876	1.241577	3.002805
H	-7.611036	0.630764	2.769549
H	2.520656	-1.525170	-2.648778
H	1.020403	-1.419316	1.369449
H	4.619043	-0.467561	-1.891772
H	3.103554	-0.353598	2.117516
H	0.322838	5.205491	-1.756375
H	-1.345480	5.143226	-2.358212
H	-0.146802	3.946330	-2.914630

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	1.331644
F2	C31	1.333991
F3	C31	1.322883
O4	C26	1.339009
O4	C14	1.382451
O5	C23	1.369087
O5	C18	1.367447
O6	C30	1.432371
O6	C26	1.309528
O7	C31	1.342970
O7	C29	1.396700
O8	C26	1.200290
N9	C13	1.307553
N9	C11	1.351447
C10	C11	1.409706
C10	C14	1.410288
C10	C15	1.409033
C11	C17	1.410617
C12	C20	1.497525
C12	C14	1.365631
C12	C13	1.429738
C13	C19	1.501779
C15	H32	1.082483
C15	C18	1.367827
C16	C21	1.496235
C16	C17	1.369856
C16	C18	1.418112
C17	H33	1.083092
C19	C22	1.527896
C19	H35	1.090343
C19	H34	1.090683
C20	H37	1.089407
C20	H38	1.087379
C20	H36	1.091239
C21	H39	1.091160
C21	H40	1.091087
C21	H41	1.088330
C22	H44	1.089898
C22	H42	1.090099
C22	H43	1.090551
C23	C25	1.389782
C23	C24	1.386316
C24	H45	1.082012
C24	C27	1.386781
C25	C28	1.384588
C25	H46	1.081920
C27	H47	1.081557
C27	C29	1.382606
C28	H48	1.081915
C28	C29	1.384312
C30	H51	1.088827
C30	H49	1.085256
C30	H50	1.088637

Solvation input


CPCM Dielectric	-0.03437247Eh
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	-1581.01191785	Eh
Nuclear Repulsion	3050.44890085	Eh
Electronic Energy	-4631.46081870	Eh
One Electron Energy	-8230.48450969	Eh
Two Electron Energy	3599.02369099	Eh
Potential Energy	-3155.77363492	Eh
Kinetic Energy	1574.76171707	Eh
Virial Ratio	2.00396898
Dispersion correction	-0.024433245	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-61.05140	60.80609	-0.24531
y	7.96143	-6.72729	1.23414
z	-2.33669	2.42443	0.08773
μ [Debye]			3.20606

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.01191785	Eh
Final Single Point Energy	-1581.0363511
CPCM Dielectric	-0.03437247	Eh
Nuclear Repulsion	3050.44890085	Eh
Dispersion correction	-0.024433245	Eh

Report data

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