beflubutamid_CONF60_water

Title:	beflubutamid_CONF60_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358209
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_CONF60_water
H	-0.342334	-0.123784	1.098068
C	0.121596	-1.052856	0.801263
C	1.511823	-1.127897	0.760961
C	2.359093	0.046992	1.143988
C	2.114278	-2.321544	0.408291
F	3.451625	-2.401499	0.375895
C	1.367542	-3.438706	0.094295
C	-0.010401	-3.361497	0.135779
H	-0.606144	-4.232415	-0.104758
C	-0.642351	-2.170701	0.489185
O	-1.994356	-2.213640	0.524597
F	1.627390	1.130736	1.412024
F	3.223379	0.387475	0.181203
F	3.088506	-0.214140	2.237782
C	-2.744180	-1.024834	0.691514
C	-4.201802	-1.454878	0.817319
C	-5.153856	-0.303627	1.098277
H	-4.257264	-2.177074	1.634679
H	-4.502575	-1.977891	-0.093529
H	-5.224490	0.391559	0.262507
H	-4.851072	0.260926	1.981445
H	-6.156465	-0.687812	1.282543
C	-2.537317	-0.130477	-0.532914
H	-2.446962	-0.505347	1.611134
O	-2.447673	-0.626256	-1.650831
N	-2.503366	1.180559	-0.285041
H	1.370805	4.928196	-0.272035
C	1.022719	4.033598	-0.771950
C	-0.325182	3.700159	-0.731815
H	-1.021972	4.337858	-0.200436
C	-0.793504	2.558678	-1.373731
C	0.112775	1.749653	-2.057456
H	-0.236414	0.860804	-2.568181
C	1.459452	2.079840	-2.097954
H	2.151337	1.448952	-2.640635
C	1.917939	3.223609	-1.455526
H	2.967744	3.483776	-1.492463
H	1.859949	-4.362509	-0.178699
C	-2.252484	2.190092	-1.296527
H	-2.492067	1.485203	0.677753
H	-2.847994	3.068098	-1.048555
H	-2.612451	1.820723	-2.255339

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	1.080046
C2	C3	1.392834
C2	C10	1.389455
C3	C5	1.382795
C3	C4	1.498312
C4	F14	1.340380
C4	F13	1.337862
C4	F12	1.334816
C5	F6	1.340127
C5	C7	1.379949
C7	H38	1.081851
C7	C8	1.380728
C8	C10	1.393647
C8	H9	1.082250
C10	O11	1.353150
O11	C15	1.415400
C15	C16	1.524935
C15	H24	1.097227
C15	C23	1.530324
C16	C17	1.520106
C16	H18	1.092117
C16	H19	1.092543
C17	H20	1.089396
C17	H21	1.091047
C17	H22	1.089393
C23	N26	1.334694
C23	O25	1.226202
N26	H40	1.009905
N26	C39	1.450932
H27	C28	1.082305
C28	C36	1.387363
C28	C29	1.389111
C29	C31	1.390813
C29	H30	1.083762
C31	C39	1.506798
C31	C32	1.394038
C32	H33	1.082971
C32	C34	1.387156
C34	C36	1.389652
C34	H35	1.082233
C36	H37	1.082193
C39	H41	1.089503
C39	H42	1.088729

Solvation input


CPCM Dielectric	-0.04495087Eh
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	-1300.91895368	Eh
Nuclear Repulsion	2349.51688694	Eh
Electronic Energy	-3650.43584062	Eh
One Electron Energy	-6455.76374565	Eh
Two Electron Energy	2805.32790502	Eh
Potential Energy	-2596.70375843	Eh
Kinetic Energy	1295.78480475	Eh
Virial Ratio	2.00396219
Dispersion correction	-0.022886775	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.09542	36.28256	-1.81286
y	8.61821	-7.51234	1.10587
z	-6.39164	7.96818	1.57654
μ [Debye]			6.72251

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.91895368	Eh
Final Single Point Energy	-1300.94184046
CPCM Dielectric	-0.04495087	Eh
Nuclear Repulsion	2349.51688694	Eh
Dispersion correction	-0.022886775	Eh

Report data

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