beflubutamid_CONF133_octanol

Title:	beflubutamid_CONF133_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358284
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_CONF133_octanol
H	0.451011	-1.241200	1.363958
C	0.808819	-1.811080	0.518360
C	2.063791	-2.410445	0.588956
C	2.907471	-2.292726	1.821510
C	2.532233	-3.133795	-0.493088
F	3.745997	-3.698123	-0.436890
C	1.773262	-3.288916	-1.634806
C	0.524241	-2.704302	-1.698222
H	-0.082556	-2.823000	-2.586889
C	0.036549	-1.958163	-0.627042
O	-1.195320	-1.429326	-0.799574
F	4.072086	-1.683988	1.571022
F	3.198967	-3.494289	2.335708
F	2.302063	-1.595139	2.784688
C	-1.811881	-0.677202	0.231080
C	-3.298640	-0.621234	-0.119758
C	-4.152999	0.131909	0.887985
H	-3.647077	-1.654228	-0.187584
H	-3.418887	-0.180699	-1.113056
H	-5.207127	-0.007867	0.650698
H	-3.961688	1.203895	0.882181
H	-3.996443	-0.232192	1.904049
C	-1.230451	0.729883	0.349915
H	-1.696862	-1.170701	1.202644
O	-1.281063	1.330161	1.413538
N	-0.724335	1.253614	-0.773386
H	-4.484959	3.980536	-2.382356
C	-3.563626	4.256862	-1.884985
C	-2.582466	3.296566	-1.674661
H	-2.755917	2.282003	-2.013041
C	-1.391185	3.628957	-1.037051
C	-1.204512	4.941289	-0.610798
H	-0.285491	5.214239	-0.104462
C	-2.181595	5.903201	-0.823417
H	-2.019330	6.918309	-0.483549
C	-3.366294	5.564126	-1.463611
H	-4.131572	6.311698	-1.627889
H	2.156336	-3.864503	-2.467282
C	-0.278345	2.622669	-0.851954
H	-0.759089	0.716238	-1.624947
H	0.413868	2.689839	-1.692443
H	0.298355	2.868177	0.040294

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	1.080660
C2	C3	1.392543
C2	C10	1.389237
C3	C5	1.383290
C3	C4	1.498280
C4	F13	1.339075
C4	F14	1.334488
C4	F12	1.337772
C5	F6	1.339719
C5	C7	1.379717
C7	C8	1.380525
C7	H38	1.082156
C8	C10	1.393554
C8	H9	1.082599
C10	O11	1.351642
O11	C15	1.417069
C15	C16	1.528618
C15	C23	1.527112
C15	H24	1.095768
C16	H19	1.093239
C16	H18	1.092284
C16	C17	1.520756
C17	H20	1.089508
C17	H21	1.088939
C17	H22	1.090626
C23	O25	1.222370
C23	N26	1.338750
N26	C39	1.442010
N26	H40	1.007540
H27	C28	1.082861
C28	C36	1.387600
C28	C29	1.388913
C29	H30	1.083478
C29	C31	1.391467
C31	C32	1.392391
C31	C39	1.511717
C32	C34	1.387506
C32	H33	1.084194
C34	C36	1.388644
C34	H35	1.082721
C36	H37	1.082359
C39	H41	1.090914
C39	H42	1.090396

Solvation input


CPCM Dielectric	-0.03275906Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
H	1.2000
C	1.8500
F	1.7300
O	1.6280
N	1.8900

Total SCF energy

	Value	Units
Total Energy	-1300.92947938	Eh
Nuclear Repulsion	2214.96324130	Eh
Electronic Energy	-3515.89272068	Eh
One Electron Energy	-6185.54881584	Eh
Two Electron Energy	2669.65609515	Eh
Potential Energy	-2596.70889180	Eh
Kinetic Energy	1295.77941242	Eh
Virial Ratio	2.00397449
Dispersion correction	-0.020239771	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.34769	42.03332	-1.31436
y	29.95560	-30.01782	-0.06223
z	-15.57441	13.00443	-2.56998
μ [Debye]			7.33881

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.92947938	Eh
Final Single Point Energy	-1300.94971915
CPCM Dielectric	-0.03275906	Eh
Nuclear Repulsion	2214.9632413	Eh
Dispersion correction	-0.020239771	Eh

Report data

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