beflubutamid_CONF7_water

Title:	beflubutamid_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358207
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_CONF7_water
H	0.300348	-2.176942	-1.471052
C	0.449081	-1.634092	-0.547170
C	1.723640	-1.311115	-0.110509
C	2.935785	-1.710909	-0.893546
C	1.865343	-0.598071	1.071741
F	3.089700	-0.252453	1.492186
C	0.773798	-0.227622	1.818993
C	-0.500936	-0.561433	1.385950
H	-1.335688	-0.264204	2.004229
C	-0.667581	-1.257693	0.194235
O	-1.867854	-1.611345	-0.330353
F	3.740756	-2.513152	-0.184879
F	3.671348	-0.652498	-1.257686
F	2.618616	-2.366238	-2.011359
C	-3.051134	-1.065953	0.230485
C	-4.234639	-1.688383	-0.495864
C	-4.330523	-3.192607	-0.294502
H	-4.179681	-1.448924	-1.560558
H	-5.137905	-1.208207	-0.113756
H	-5.226165	-3.581548	-0.778162
H	-4.389817	-3.447176	0.764703
H	-3.476791	-3.719583	-0.719310
C	-3.070341	0.459397	0.114631
H	-3.121491	-1.312429	1.296067
O	-3.550832	1.143003	1.011962
N	-2.572915	0.961653	-1.021709
H	2.435030	1.960205	-1.184446
C	1.560140	2.332392	-0.667195
C	0.301815	2.143605	-1.217232
H	0.202493	1.625188	-2.164456
C	-0.837589	2.616082	-0.567080
C	-0.693203	3.273504	0.649569
H	-1.570038	3.642105	1.168244
C	0.568291	3.467488	1.201825
H	0.667174	3.983864	2.147948
C	1.696741	2.998584	0.545145
H	2.678888	3.149432	0.974150
H	0.908550	0.326327	2.738112
C	-2.198493	2.357929	-1.162511
H	-2.134825	0.320466	-1.667496
H	-2.955446	2.986662	-0.697829
H	-2.199697	2.592372	-2.226264

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	1.081834
C2	C10	1.392225
C2	C3	1.385456
C3	C5	1.387886
C3	C4	1.497424
C4	F12	1.339321
C4	F14	1.334001
C4	F13	1.339360
C5	C7	1.373713
C5	F6	1.339879
C7	H38	1.081572
C7	C8	1.387048
C8	C10	1.390228
C8	H9	1.080474
C10	O11	1.356804
O11	C15	1.418500
C15	H24	1.095977
C15	C16	1.521738
C15	C23	1.529864
C16	C17	1.520668
C16	H18	1.092673
C16	H19	1.092000
C17	H21	1.090980
C17	H20	1.089668
C17	H22	1.089506
C23	O25	1.226129
C23	N26	1.338268
N26	C39	1.452447
N26	H40	1.009992
H27	C28	1.082361
C28	C36	1.390050
C28	C29	1.386205
C29	H30	1.084368
C29	C31	1.394336
C31	C32	1.390426
C31	C39	1.507727
C32	H33	1.083388
C32	C34	1.390677
C34	C36	1.387263
C34	H35	1.082391
C36	H37	1.082318
C39	H42	1.089282
C39	H41	1.088215

Solvation input


CPCM Dielectric	-0.03479331Eh
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	-1300.91977131	Eh
Nuclear Repulsion	2371.82284405	Eh
Electronic Energy	-3672.74261536	Eh
One Electron Energy	-6499.39322351	Eh
Two Electron Energy	2826.65060815	Eh
Potential Energy	-2596.71719351	Eh
Kinetic Energy	1295.79742220	Eh
Virial Ratio	2.00395305
Dispersion correction	-0.025528248	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.20016	38.10106	-1.09910
y	9.38807	-9.62086	-0.23279
z	1.36000	-2.33222	-0.97223
μ [Debye]			3.77647

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.91977131	Eh
Final Single Point Energy	-1300.94529956
CPCM Dielectric	-0.03479331	Eh
Nuclear Repulsion	2371.82284405	Eh
Dispersion correction	-0.025528248	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License