beflubutamid_CONF46_octanol

Title:	beflubutamid_CONF46_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358257
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_CONF46_octanol
H	1.197025	-1.899068	-1.225662
C	1.109792	-1.883216	-0.147306
C	2.183176	-2.225009	0.657539
C	3.509241	-2.591493	0.063873
C	2.023186	-2.189739	2.036961
F	3.052781	-2.516200	2.829908
C	0.829305	-1.818897	2.607609
C	-0.243140	-1.467495	1.799046
H	-1.165858	-1.175596	2.281247
C	-0.104742	-1.499472	0.416472
O	-1.073849	-1.169903	-0.467229
F	3.470010	-2.628303	-1.269375
F	3.930932	-3.792091	0.476656
F	4.457870	-1.708628	0.401158
C	-2.325844	-0.709285	0.004057
C	-3.288741	-0.704959	-1.178043
C	-3.521690	-2.086539	-1.767537
H	-2.918701	-0.018927	-1.945096
H	-4.236715	-0.294995	-0.823894
H	-3.895628	-2.781741	-1.013649
H	-2.614559	-2.511438	-2.196611
H	-4.265028	-2.035170	-2.563467
C	-2.253972	0.697538	0.599287
H	-2.719667	-1.377529	0.778657
O	-3.109907	1.056839	1.396486
N	-1.262593	1.474874	0.150380
H	-4.081434	4.616743	-2.612847
C	-3.077913	4.631266	-2.206885
C	-2.746306	3.786319	-1.159196
H	-3.498860	3.121276	-0.751113
C	-1.459559	3.794434	-0.622677
C	-0.515856	4.665504	-1.154209
H	0.489310	4.678855	-0.748863
C	-0.846739	5.516198	-2.202400
H	-0.099715	6.187566	-2.606523
C	-2.127386	5.498792	-2.733088
H	-2.386966	6.157987	-3.551481
H	0.728328	-1.795902	3.684617
C	-1.095807	2.866780	0.508688
H	-0.638450	1.109508	-0.553835
H	-0.058574	3.031573	0.805385
H	-1.711750	3.069649	1.384035

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	1.081995
C2	C3	1.384468
C2	C10	1.392910
C3	C5	1.389117
C3	C4	1.498399
C4	F14	1.339070
C4	F12	1.334333
C4	F13	1.337778
C5	F6	1.339928
C5	C7	1.374232
C7	H38	1.081976
C7	C8	1.388307
C8	C10	1.389852
C8	H9	1.081264
C10	O11	1.352299
O11	C15	1.414840
C15	C23	1.529253
C15	H24	1.096199
C15	C16	1.524647
C16	H18	1.093590
C16	C17	1.520043
C16	H19	1.091855
C17	H20	1.091551
C17	H22	1.090273
C17	H21	1.089739
C23	O25	1.223621
C23	N26	1.337386
N26	C39	1.446929
N26	H40	1.009438
H27	C28	1.082622
C28	C29	1.386200
C28	C36	1.390321
C29	H30	1.084044
C29	C31	1.394144
C31	C39	1.507596
C31	C32	1.389915
C32	C34	1.389917
C32	H33	1.083901
C34	H35	1.082633
C34	C36	1.386358
C36	H37	1.082445
C39	H41	1.091347
C39	H42	1.089392

Solvation input


CPCM Dielectric	-0.02868607Eh
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	-1300.93107881	Eh
Nuclear Repulsion	2191.84856833	Eh
Electronic Energy	-3492.77964715	Eh
One Electron Energy	-6138.74614129	Eh
Two Electron Energy	2645.96649414	Eh
Potential Energy	-2596.71378840	Eh
Kinetic Energy	1295.78270959	Eh
Virial Ratio	2.00397317
Dispersion correction	-0.019536324	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.75504	43.07612	-0.67892
y	26.61452	-25.99098	0.62354
z	-13.10560	12.15471	-0.95089
μ [Debye]			3.36626

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.93107881	Eh
Final Single Point Energy	-1300.95061514
CPCM Dielectric	-0.02868607	Eh
Nuclear Repulsion	2191.84856833	Eh
Dispersion correction	-0.019536324	Eh

Report data

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