beflubutamid_CONF36_octanol

Title:	beflubutamid_CONF36_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358266
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_CONF36_octanol
H	1.449012	-1.846249	-1.266187
C	1.310800	-1.866068	-0.193072
C	2.367067	-2.156878	0.653799
C	3.737882	-2.441948	0.120035
C	2.143554	-2.169466	2.024619
F	3.158418	-2.447062	2.853737
C	0.902006	-1.900309	2.547826
C	-0.155060	-1.604728	1.697824
H	-1.118912	-1.395725	2.141047
C	0.046596	-1.587304	0.322574
O	-0.909241	-1.316399	-0.595995
F	3.773954	-2.406798	-1.213667
F	4.176545	-3.650051	0.490784
F	4.635358	-1.551403	0.560697
C	-2.196402	-0.908472	-0.164687
C	-3.101278	-0.941042	-1.393766
C	-4.556607	-0.621034	-1.086310
H	-3.035220	-1.945973	-1.817203
H	-2.716918	-0.250826	-2.149846
H	-5.171681	-0.814744	-1.965018
H	-4.708534	0.423016	-0.812160
H	-4.942891	-1.239665	-0.274336
C	-2.178988	0.485483	0.465618
H	-2.593876	-1.603339	0.583242
O	-2.988260	0.772527	1.337178
N	-1.270952	1.333295	-0.032135
H	-4.417185	4.548691	-2.355318
C	-3.381538	4.565955	-2.040054
C	-2.940376	3.675637	-1.073184
H	-3.639645	2.972806	-0.634400
C	-1.610581	3.685440	-0.655222
C	-0.735571	4.605101	-1.221878
H	0.301632	4.621550	-0.907288
C	-1.176007	5.501660	-2.188250
H	-0.481463	6.211138	-2.620164
C	-2.499286	5.481841	-2.601780
H	-2.844846	6.176384	-3.356874
H	0.750926	-1.915800	3.619172
C	-1.125936	2.710770	0.388023
H	-0.674015	1.021312	-0.783632
H	-0.074223	2.899126	0.609795
H	-1.674526	2.842131	1.320033

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	1.082160
C2	C3	1.384724
C2	C10	1.393489
C3	C5	1.388979
C3	C4	1.498433
C4	F12	1.334653
C4	F13	1.337682
C4	F14	1.338924
C5	F6	1.339569
C5	C7	1.373911
C7	C8	1.388258
C7	H38	1.082057
C8	C10	1.390065
C8	H9	1.081268
C10	O11	1.353064
O11	C15	1.417468
C15	C23	1.529934
C15	H24	1.095547
C15	C16	1.526596
C16	H19	1.093521
C16	H18	1.092497
C16	C17	1.521485
C17	H21	1.090083
C17	H20	1.089939
C17	H22	1.091431
C23	O25	1.223492
C23	N26	1.338310
N26	C39	1.447411
N26	H40	1.009165
H27	C28	1.082707
C28	C29	1.386408
C28	C36	1.390234
C29	C31	1.393967
C29	H30	1.084196
C31	C39	1.507721
C31	C32	1.390150
C32	H33	1.083987
C32	C34	1.389848
C34	C36	1.386531
C34	H35	1.082728
C36	H37	1.082575
C39	H41	1.091220
C39	H42	1.089426

Solvation input


CPCM Dielectric	-0.02876002Eh
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	-1300.92990990	Eh
Nuclear Repulsion	2192.01687432	Eh
Electronic Energy	-3492.94678422	Eh
One Electron Energy	-6139.21585539	Eh
Two Electron Energy	2646.26907118	Eh
Potential Energy	-2596.70092164	Eh
Kinetic Energy	1295.77101174	Eh
Virial Ratio	2.00398133
Dispersion correction	-0.019883928	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.08255	47.24806	-0.83449
y	28.25087	-27.62723	0.62364
z	-12.45679	11.33658	-1.12020
μ [Debye]			3.88833

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.9299099	Eh
Final Single Point Energy	-1300.94979382
CPCM Dielectric	-0.02876002	Eh
Nuclear Repulsion	2192.01687432	Eh
Dispersion correction	-0.019883928	Eh

Report data

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