beflubutamid_CONF22_water

Title:	beflubutamid_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358216
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_CONF22_water
H	-0.314554	-1.763156	1.026000
C	0.095324	-1.374512	0.105606
C	1.458388	-1.105462	0.034291
C	2.339609	-1.322645	1.226077
C	1.988851	-0.627309	-1.150349
F	3.298006	-0.352923	-1.227047
C	1.194967	-0.408322	-2.257503
C	-0.160789	-0.663922	-2.178405
H	-0.794784	-0.478640	-3.035617
C	-0.717143	-1.146387	-0.997259
O	-2.058851	-1.359691	-1.001995
F	3.243416	-2.286388	1.009490
F	1.642557	-1.679510	2.307152
F	3.023282	-0.219286	1.555153
C	-2.741341	-1.372645	0.244446
C	-4.218333	-1.602703	-0.036218
C	-4.495999	-2.952318	-0.679510
H	-4.606028	-0.795633	-0.662667
H	-4.742237	-1.535945	0.919741
H	-4.105634	-3.768921	-0.070219
H	-4.055060	-3.032934	-1.672540
H	-5.569603	-3.105518	-0.786923
C	-2.508984	-0.062983	1.003590
H	-2.375681	-2.187894	0.878133
O	-2.326667	-0.068128	2.216159
N	-2.560352	1.042553	0.251685
H	2.594239	2.418344	0.828522
C	1.698405	2.593425	0.248014
C	0.450135	2.371256	0.816519
H	0.377769	2.014543	1.837275
C	-0.710318	2.614178	0.087970
C	-0.599895	3.066353	-1.225281
H	-1.497341	3.256754	-1.802833
C	0.645450	3.277823	-1.798920
H	0.715811	3.626904	-2.820940
C	1.798676	3.044492	-1.060788
H	2.771452	3.214929	-1.503478
H	1.630997	-0.025217	-3.170334
C	-2.070695	2.341526	0.676274
H	-2.676624	0.924645	-0.745181
H	-2.039420	2.368674	1.763036
H	-2.781389	3.103955	0.356624

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	1.079893
C2	C3	1.391193
C2	C10	1.388688
C3	C5	1.383255
C3	C4	1.498023
C4	F14	1.339067
C4	F12	1.338872
C4	F13	1.334900
C5	F6	1.339797
C5	C7	1.379854
C7	C8	1.381905
C7	H38	1.081736
C8	H9	1.082170
C8	C10	1.391908
C10	O11	1.358566
O11	C15	1.421118
C15	H24	1.095398
C15	C16	1.520922
C15	C23	1.531504
C16	H18	1.092752
C16	H19	1.092149
C16	C17	1.520652
C17	H20	1.091082
C17	H21	1.089511
C17	H22	1.089786
C23	O25	1.226209
C23	N26	1.337987
N26	H40	1.010526
N26	C39	1.451679
H27	C28	1.081740
C28	C36	1.387976
C28	C29	1.389509
C29	H30	1.083708
C29	C31	1.391562
C31	C32	1.393300
C31	C39	1.507006
C32	C34	1.387323
C32	H33	1.084079
C34	C36	1.388961
C34	H35	1.082281
C36	H37	1.082274
C39	H42	1.090211
C39	H41	1.087551

Solvation input


CPCM Dielectric	-0.03663150Eh
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	-1300.91798341	Eh
Nuclear Repulsion	2402.14822898	Eh
Electronic Energy	-3703.06621239	Eh
One Electron Energy	-6560.48583580	Eh
Two Electron Energy	2857.41962341	Eh
Potential Energy	-2596.71465492	Eh
Kinetic Energy	1295.79667150	Eh
Virial Ratio	2.00395225
Dispersion correction	-0.025776326	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.24952	34.46279	-1.78673
y	8.51054	-7.83168	0.67886
z	-11.48664	8.91640	-2.57025
μ [Debye]			8.14146

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.91798341	Eh
Final Single Point Energy	-1300.94375974
CPCM Dielectric	-0.0366315	Eh
Nuclear Repulsion	2402.14822898	Eh
Dispersion correction	-0.025776326	Eh

Report data

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