Fluxametamide_CONF23_octanol

Title:	Fluxametamide_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348396
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_CONF23_octanol
Cl	5.693393	1.057538	-3.178920
Cl	5.226766	3.077041	1.769786
F	3.550776	-1.696003	2.243834
F	2.262723	-3.149227	1.311521
F	4.137341	-2.629525	0.395964
O	1.924911	-1.652733	-0.911507
O	-6.123409	-0.228989	1.741771
O	-9.436318	0.920099	-1.537052
N	0.558660	-1.603689	-0.973850
N	-6.191736	0.286672	-0.458881
N	-8.071901	0.816266	-1.627851
C	2.404699	-1.020871	0.276746
C	1.141966	-0.500793	0.977692
C	3.421218	0.045856	-0.074550
C	0.089998	-0.988810	0.034127
C	3.096837	-2.137798	1.068500
C	-1.347018	-0.772077	0.196422
C	3.794679	0.978910	0.885847
C	4.010901	0.063709	-1.331583
C	-1.819039	-0.047595	1.287103
C	-2.261194	-1.267198	-0.732789
C	-3.174527	0.200502	1.485522
C	4.965136	1.027976	-1.611882
C	4.757925	1.922174	0.573187
C	-4.074677	-0.284074	0.528919
C	-3.606591	-1.013618	-0.565022
C	5.359281	1.965679	-0.673603
C	-3.596356	0.988066	2.691414
C	-5.543065	-0.077281	0.683797
C	-7.558246	0.445960	-0.530879
C	-9.970812	1.295622	-2.788647
H	1.128004	0.587780	1.047875
H	0.994352	-0.886027	1.988172
H	3.338600	0.986350	1.866882
H	3.733789	-0.652164	-2.091981
H	-1.119443	0.346033	2.014575
H	-1.927688	-1.845973	-1.583373
H	-4.304035	-1.412185	-1.291468
H	6.110039	2.707878	-0.906781
H	-2.731790	1.457258	3.157890
H	-4.066872	0.351726	3.440514
H	-4.305868	1.777507	2.444867
H	-5.657205	0.483933	-1.294669
H	-8.120275	0.235860	0.373504
H	-11.047949	1.373419	-2.647864
H	-9.770226	0.548363	-3.561151
H	-9.589596	2.264043	-3.123696

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	1.728248
Cl2	C24	1.727825
F3	C16	1.335160
F4	C16	1.333339
F5	C16	1.332947
O6	C12	1.428773
O6	N9	1.368552
O7	C29	1.216192
O8	N11	1.371371
O8	C31	1.411804
N9	C15	1.270330
N10	C29	1.363433
N10	H43	1.011522
N10	C30	1.377645
N11	C30	1.266616
C12	C14	1.514802
C12	C16	1.534098
C12	C13	1.535025
C13	H33	1.091451
C13	C15	1.495029
C13	H32	1.090922
C14	C19	1.388588
C14	C18	1.390117
C15	C17	1.462302
C17	C21	1.394380
C17	C20	1.391856
C18	C24	1.383960
C18	H34	1.081893
C19	C23	1.385259
C19	H35	1.080495
C20	C22	1.392218
C20	H36	1.083325
C21	C26	1.379327
C21	H37	1.081527
C22	C25	1.400062
C22	C28	1.500791
C23	C27	1.383837
C24	C27	1.384921
C25	C29	1.490944
C25	C26	1.395724
C26	H38	1.083055
C27	H39	1.081142
C28	H41	1.089709
C28	H42	1.089683
C28	H40	1.088676
C30	H44	1.085324
C31	H46	1.093340
C31	H45	1.089081
C31	H47	1.093354

Solvation input


CPCM Dielectric	-0.03849027Eh
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	-2381.75208580	Eh
Nuclear Repulsion	3229.05846061	Eh
Electronic Energy	-5610.81054642	Eh
One Electron Energy	-9693.19395461	Eh
Two Electron Energy	4082.38340819	Eh
Potential Energy	-4756.47669037	Eh
Kinetic Energy	2374.72460457	Eh
Virial Ratio	2.00295928
Dispersion correction	-0.023010344	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-68.55071	68.24303	-0.30768
y	9.15883	-7.72014	1.43869
z	-1.94029	1.98407	0.04378
μ [Debye]			3.74121

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2381.7520858	Eh
Final Single Point Energy	-2381.77509615
CPCM Dielectric	-0.03849027	Eh
Nuclear Repulsion	3229.05846061	Eh
Dispersion correction	-0.023010344	Eh

Report data

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