beflubutamid_CONF58_octanol

Title:	beflubutamid_CONF58_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358249
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_CONF58_octanol
H	0.406012	-2.422472	-0.040086
C	1.209861	-1.877258	0.431753
C	2.380148	-2.553474	0.765835
C	2.520951	-4.019110	0.485268
C	3.410019	-1.859109	1.374584
F	4.540925	-2.498728	1.703381
C	3.299796	-0.511701	1.652538
C	2.137931	0.156160	1.318820
H	2.042249	1.212573	1.536063
C	1.084905	-0.521694	0.707291
O	-0.009822	0.216953	0.434596
F	3.596852	-4.287033	-0.265035
F	1.462766	-4.508633	-0.166235
F	2.644951	-4.730006	1.612365
C	-1.125823	-0.344250	-0.234754
C	-0.891272	-0.449523	-1.741073
C	-0.609374	0.882877	-2.417138
H	-1.773302	-0.918281	-2.181112
H	-0.066232	-1.140483	-1.928685
H	-1.453418	1.571480	-2.346029
H	-0.411868	0.729903	-3.478480
H	0.264734	1.381534	-1.996587
C	-2.346514	0.526799	0.036231
H	-1.361567	-1.332088	0.178042
O	-3.440127	0.134985	-0.352435
N	-2.141747	1.681943	0.672420
H	-1.981966	6.869060	-0.779883
C	-2.465662	5.919361	-0.970776
C	-2.532188	4.962080	0.034175
H	-2.097007	5.172320	1.004616
C	-3.151488	3.737435	-0.191732
C	-3.710110	3.486767	-1.444537
H	-4.202612	2.540707	-1.634907
C	-3.641829	4.439159	-2.450352
H	-4.079533	4.230760	-3.418476
C	-3.017110	5.658374	-2.216587
H	-2.965868	6.402402	-3.001416
H	4.118045	0.012927	2.128360
C	-3.172172	2.678904	0.881667
H	-1.195095	1.940622	0.904055
H	-3.010438	3.130998	1.860932
H	-4.140347	2.180803	0.916787

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	1.079844
C2	C10	1.388916
C2	C3	1.392282
C3	C4	1.498877
C3	C5	1.383240
C4	F14	1.338319
C4	F12	1.338768
C4	F13	1.335606
C5	F6	1.340212
C5	C7	1.380187
C7	H38	1.082207
C7	C8	1.381063
C8	C10	1.393671
C8	H9	1.082755
C10	O11	1.348477
O11	C15	1.417193
C15	C16	1.528101
C15	H24	1.096266
C15	C23	1.523892
C16	C17	1.520467
C16	H19	1.092390
C16	H18	1.091488
C17	H21	1.090347
C17	H22	1.090682
C17	H20	1.091623
C23	O25	1.224977
C23	N26	1.334550
N26	H40	1.008325
N26	C39	1.448962
H27	C28	1.082742
C28	C29	1.389510
C28	C36	1.387175
C29	H30	1.084131
C29	C31	1.390799
C31	C32	1.394422
C31	C39	1.507681
C32	C34	1.386859
C32	H33	1.083434
C34	C36	1.389750
C34	H35	1.082718
C36	H37	1.082663
C39	H41	1.090645
C39	H42	1.089358

Solvation input


CPCM Dielectric	-0.02911233Eh
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	-1300.92880675	Eh
Nuclear Repulsion	2182.67096758	Eh
Electronic Energy	-3483.59977433	Eh
One Electron Energy	-6120.65650014	Eh
Two Electron Energy	2637.05672581	Eh
Potential Energy	-2596.71443346	Eh
Kinetic Energy	1295.78562671	Eh
Virial Ratio	2.00396916
Dispersion correction	-0.020269595	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.88661	32.39942	0.51281
y	44.45446	-42.12226	2.33219
z	-14.37095	14.76328	0.39233
μ [Debye]			6.15095

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.92880675	Eh
Final Single Point Energy	-1300.94907635
CPCM Dielectric	-0.02911233	Eh
Nuclear Repulsion	2182.67096758	Eh
Dispersion correction	-0.020269595	Eh

Report data

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