beflubutamid_CONF53_octanol

Title:	beflubutamid_CONF53_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358253
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_CONF53_octanol
H	0.234773	-1.420316	1.195721
C	0.799465	-1.759291	0.339335
C	2.106800	-2.200288	0.528911
C	2.733587	-2.173422	1.890602
C	2.833324	-2.650887	-0.558719
F	4.089225	-3.085071	-0.385825
C	2.291005	-2.662209	-1.827869
C	0.997887	-2.215422	-2.014435
H	0.564539	-2.216705	-3.006462
C	0.243911	-1.762293	-0.933895
O	-1.007385	-1.343562	-1.226643
F	1.909775	-1.672132	2.813568
F	3.841546	-1.422424	1.907538
F	3.087191	-3.394545	2.307798
C	-1.878470	-0.922565	-0.191226
C	-3.266906	-0.810767	-0.818339
C	-4.358168	-0.417316	0.164781
H	-3.505434	-1.784377	-1.251553
H	-3.234525	-0.095358	-1.644069
H	-4.257354	0.609206	0.513510
H	-4.370726	-1.069942	1.037525
H	-5.332371	-0.497265	-0.315686
C	-1.451832	0.410243	0.426237
H	-1.906791	-1.664789	0.615140
O	-1.689284	0.641021	1.604716
N	-0.858111	1.269310	-0.409389
H	-4.568286	4.769429	-0.142910
C	-3.564976	4.706358	-0.544507
C	-2.686044	3.753127	-0.054971
H	-3.008054	3.081605	0.732470
C	-1.389353	3.660268	-0.558654
C	-0.991078	4.541528	-1.557009
H	0.014803	4.480576	-1.955968
C	-1.869346	5.500436	-2.047478
H	-1.544387	6.180113	-2.825008
C	-3.158430	5.583286	-1.543751
H	-3.845053	6.327565	-1.925792
H	2.876914	-3.018633	-2.664930
C	-0.443691	2.607095	-0.040542
H	-0.756661	1.010611	-1.379743
H	0.559060	2.778222	-0.434072
H	-0.372418	2.655889	1.045328

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	1.080360
C2	C3	1.392674
C2	C10	1.389159
C3	C5	1.383407
C3	C4	1.499262
C4	F14	1.337995
C4	F12	1.334850
C4	F13	1.338603
C5	F6	1.340036
C5	C7	1.380210
C7	C8	1.380790
C7	H38	1.082127
C8	C10	1.393331
C8	H9	1.082548
C10	O11	1.351584
O11	C15	1.417080
C15	H24	1.096323
C15	C23	1.529594
C15	C16	1.527588
C16	H19	1.093018
C16	H18	1.092010
C16	C17	1.520586
C17	H20	1.088817
C17	H21	1.089844
C17	H22	1.089179
C23	O25	1.224114
C23	N26	1.337450
N26	C39	1.448261
N26	H40	1.009358
H27	C28	1.082538
C28	C29	1.385935
C28	C36	1.390241
C29	H30	1.083834
C29	C31	1.394176
C31	C32	1.389948
C31	C39	1.507279
C32	H33	1.083827
C32	C34	1.389755
C34	H35	1.082641
C34	C36	1.386486
C36	H37	1.082293
C39	H42	1.089300
C39	H41	1.090715

Solvation input


CPCM Dielectric	-0.02930187Eh
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	-1300.92969996	Eh
Nuclear Repulsion	2220.96193928	Eh
Electronic Energy	-3521.89163923	Eh
One Electron Energy	-6197.50740719	Eh
Two Electron Energy	2675.61576795	Eh
Potential Energy	-2596.71140920	Eh
Kinetic Energy	1295.78170925	Eh
Virial Ratio	2.00397288
Dispersion correction	-0.020156025	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.50125	41.47474	-1.02651
y	27.63371	-27.10459	0.52912
z	-17.85383	15.09760	-2.75622
μ [Debye]			7.59587

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.92969996	Eh
Final Single Point Energy	-1300.94985598
CPCM Dielectric	-0.02930187	Eh
Nuclear Repulsion	2220.96193928	Eh
Dispersion correction	-0.020156025	Eh

Report data

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