Fluxametamide_CONF19_octanol

Title:	Fluxametamide_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348397
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H16Cl2F3N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Fluxametamide_CONF19_octanol
Cl	5.053884	3.537444	-1.192201
Cl	6.586503	-1.573047	-1.768276
F	3.716654	-0.960953	2.700852
F	2.870517	1.018426	2.762408
F	1.629880	-0.700298	3.145871
O	2.035386	-1.725221	0.672879
O	-5.942019	-1.020500	-2.038458
O	-9.458168	1.468845	0.091105
N	0.724095	-1.922348	0.335001
N	-6.195288	0.312280	-0.228713
N	-8.146741	1.272461	0.437662
C	2.298949	-0.339625	0.904796
C	0.979029	0.368380	0.570978
C	3.488985	0.104508	0.080066
C	0.110590	-0.811771	0.274466
C	2.635284	-0.243646	2.397203
C	-1.306970	-0.734630	-0.073442
C	4.386537	-0.835270	-0.410879
C	3.698433	1.458287	-0.155258
C	-2.030470	-1.884743	-0.393532
C	-1.954908	0.495330	-0.078471
C	-3.376584	-1.840601	-0.723382
C	4.800199	1.854127	-0.893814
C	5.476411	-0.402969	-1.147778
C	-4.019014	-0.591479	-0.701509
C	-3.304135	0.557708	-0.381305
C	5.705608	0.938128	-1.402194
C	-4.085578	-3.119069	-1.061540
C	-5.459892	-0.472242	-1.065973
C	-7.529824	0.587896	-0.430952
C	-10.116736	2.187387	1.112543
H	1.063439	1.013726	-0.304736
H	0.578890	0.982272	1.379511
H	4.242578	-1.892293	-0.238934
H	3.008526	2.204965	0.215080
H	-1.529947	-2.845078	-0.384842
H	-1.424115	1.408663	0.155690
H	-3.792489	1.524338	-0.387048
H	6.559988	1.259196	-1.982056
H	-3.474195	-3.974734	-0.779855
H	-4.284663	-3.196316	-2.130131
H	-5.040507	-3.212298	-0.545447
H	-5.766862	0.683402	0.609266
H	-7.976086	0.192232	-1.337643
H	-10.125191	1.639695	2.058824
H	-11.143952	2.321902	0.776562
H	-9.668548	3.171201	1.275480

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C23	1.728279
Cl2	C24	1.728122
F3	C16	1.332701
F4	C16	1.334742
F5	C16	1.334118
O6	C12	1.429380
O6	N9	1.368395
O7	C29	1.216043
O8	N11	1.370587
O8	C31	1.411860
N9	C15	1.270210
N10	C30	1.377625
N10	H43	1.011676
N10	C29	1.362823
N11	C30	1.266375
C12	C16	1.532844
C12	C13	1.534567
C12	C14	1.514470
C13	H33	1.091192
C13	H32	1.091087
C13	C15	1.494945
C14	C19	1.389951
C14	C18	1.389176
C15	C17	1.461666
C17	C20	1.395948
C17	C21	1.390198
C18	C24	1.384821
C18	H34	1.080549
C19	H35	1.081966
C19	C23	1.384212
C20	C22	1.386641
C20	H36	1.082978
C21	H37	1.082012
C21	C26	1.384201
C22	C25	1.404813
C22	C28	1.500501
C23	C27	1.384655
C24	C27	1.384124
C25	C29	1.491033
C25	C26	1.390760
C26	H38	1.083003
C27	H39	1.081337
C28	H40	1.088714
C28	H41	1.089720
C28	H42	1.089465
C30	H44	1.085260
C31	H47	1.093303
C31	H46	1.089105
C31	H45	1.093383

Solvation input


CPCM Dielectric	-0.03892081Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2381.75228413	Eh
Nuclear Repulsion	3225.91049268	Eh
Electronic Energy	-5607.66277681	Eh
One Electron Energy	-9686.95691410	Eh
Two Electron Energy	4079.29413729	Eh
Potential Energy	-4756.48746428	Eh
Kinetic Energy	2374.73518016	Eh
Virial Ratio	2.00295490
Dispersion correction	-0.022975703	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-69.26169	68.66127	-0.60042
y	-0.87717	2.88688	2.00970
z	-5.56324	6.31662	0.75338
μ [Debye]			5.66484

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2381.75228413	Eh
Final Single Point Energy	-2381.77525983
CPCM Dielectric	-0.03892081	Eh
Nuclear Repulsion	3225.91049268	Eh
Dispersion correction	-0.022975703	Eh

Report data

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