beflubutamid_CONF42_water

Title:	beflubutamid_CONF42_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358213
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H17F4NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
beflubutamid_CONF42_water
H	1.293968	-1.904543	-1.301259
C	1.188060	-1.913249	-0.224769
C	2.207669	-2.382313	0.585179
C	3.486214	-2.894766	-0.002194
C	2.026363	-2.375256	1.962148
F	3.005280	-2.827387	2.758038
C	0.861731	-1.914209	2.526916
C	-0.160717	-1.445321	1.712842
H	-1.064507	-1.092062	2.189465
C	0.001933	-1.443147	0.332787
O	-0.922088	-1.007741	-0.556339
F	3.722966	-4.162622	0.355723
F	4.541847	-2.174020	0.395876
F	3.475774	-2.863153	-1.335856
C	-2.191881	-0.586637	-0.095742
C	-3.123690	-0.538149	-1.301710
C	-3.328862	-1.896753	-1.951847
H	-2.737361	0.180048	-2.029664
H	-4.083638	-0.148634	-0.958352
H	-3.720899	-2.621821	-1.236985
H	-2.405789	-2.299348	-2.367651
H	-4.046208	-1.817776	-2.768390
C	-2.155828	0.788655	0.567248
H	-2.593282	-1.298139	0.634808
O	-3.033887	1.091362	1.370473
N	-1.173895	1.605353	0.179947
H	-4.371031	4.783432	-2.165434
C	-3.333404	4.804143	-1.858321
C	-2.888757	3.932584	-0.875865
H	-3.588024	3.241517	-0.420408
C	-1.555415	3.946087	-0.467886
C	-0.681382	4.850264	-1.060350
H	0.357632	4.868034	-0.753309
C	-1.125511	5.728136	-2.042099
H	-0.432025	6.425809	-2.493469
C	-2.451928	5.704609	-2.445720
H	-2.800588	6.384435	-3.212135
H	0.743189	-1.915387	3.602165
C	-1.060848	2.990651	0.587959
H	-0.538938	1.289841	-0.538664
H	-0.014598	3.198283	0.812209
H	-1.613537	3.123135	1.516819

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	C2	1.081722
C2	C3	1.384066
C2	C10	1.392394
C3	C5	1.388872
C3	C4	1.497429
C4	F13	1.338766
C4	F12	1.338512
C4	F14	1.334077
C5	F6	1.340202
C5	C7	1.374007
C7	H38	1.081764
C7	C8	1.388514
C8	H9	1.081110
C8	C10	1.389608
C10	O11	1.354230
O11	C15	1.414868
C15	C23	1.527182
C15	H24	1.095929
C15	C16	1.524788
C16	H18	1.093149
C16	C17	1.520059
C16	H19	1.091383
C17	H20	1.091075
C17	H22	1.089755
C17	H21	1.089513
C23	O25	1.227921
C23	N26	1.334612
N26	H40	1.009515
N26	C39	1.448552
H27	C28	1.082320
C28	C29	1.386559
C28	C36	1.390279
C29	C31	1.394428
C29	H30	1.083508
C31	C39	1.507403
C31	C32	1.390138
C32	H33	1.083577
C32	C34	1.389871
C34	C36	1.386667
C34	H35	1.082315
C36	H37	1.082183
C39	H41	1.089972
C39	H42	1.088944

Solvation input


CPCM Dielectric	-0.03446288Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
C	1.8500
F	1.7300
O	1.5200
N	1.8900

Total SCF energy

	Value	Units
Total Energy	-1300.92060800	Eh
Nuclear Repulsion	2183.58827385	Eh
Electronic Energy	-3484.50888185	Eh
One Electron Energy	-6122.30135973	Eh
Two Electron Energy	2637.79247788	Eh
Potential Energy	-2596.70904593	Eh
Kinetic Energy	1295.78843793	Eh
Virial Ratio	2.00396065
Dispersion correction	-0.019498744	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.28306	42.73613	-0.54693
y	30.27828	-29.39832	0.87995
z	-12.66344	11.63381	-1.02963
μ [Debye]			3.71276

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.920608	Eh
Final Single Point Energy	-1300.94010674
CPCM Dielectric	-0.03446288	Eh
Nuclear Repulsion	2183.58827385	Eh
Dispersion correction	-0.019498744	Eh

Report data

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