beflubutamid_CONF121_octanol

Title:	beflubutamid_CONF121_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358287
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_CONF121_octanol
H	-0.196883	-0.005745	1.030356
C	0.152377	-1.018719	0.891664
C	1.523367	-1.247011	0.819120
C	2.493609	-0.111884	0.943940
C	1.984534	-2.540528	0.651050
F	3.302895	-2.773149	0.584108
C	1.111755	-3.604615	0.551294
C	-0.248167	-3.373892	0.622386
H	-0.940192	-4.202530	0.543066
C	-0.738593	-2.080867	0.792666
O	-2.080477	-1.962532	0.869262
F	1.878474	1.068976	1.036233
F	3.320811	-0.038077	-0.104987
F	3.260194	-0.234825	2.035475
C	-2.667057	-0.682053	0.924077
C	-4.156483	-0.867734	1.198827
C	-4.928257	-1.600641	0.112238
H	-4.588401	0.122115	1.361410
H	-4.250969	-1.397206	2.149931
H	-5.957393	-1.760448	0.434619
H	-4.502186	-2.579706	-0.107021
H	-4.969001	-1.034915	-0.819204
C	-2.430726	0.047370	-0.401470
H	-2.240838	-0.102181	1.753136
O	-2.190410	-0.569818	-1.427257
N	-2.548387	1.379115	-0.331754
H	1.145625	5.236593	-0.443059
C	0.860727	4.304534	-0.914628
C	-0.468466	3.903119	-0.904673
H	-1.213639	4.527877	-0.425221
C	-0.856148	2.710789	-1.508963
C	0.114053	1.925163	-2.128645
H	-0.170150	0.998003	-2.610825
C	1.443367	2.322950	-2.137932
H	2.185376	1.705606	-2.628094
C	1.820461	3.513840	-1.530645
H	2.857345	3.824779	-1.540256
H	1.493721	-4.608175	0.417297
C	-2.295663	2.264905	-1.452591
H	-2.646929	1.806197	0.577387
H	-2.952478	3.128544	-1.347698
H	-2.582346	1.756073	-2.371841

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	1.080432
C2	C3	1.391759
C2	C10	1.389887
C3	C5	1.383513
C3	C4	1.498487
C4	F14	1.339483
C4	F13	1.337893
C4	F12	1.334668
C5	F6	1.340399
C5	C7	1.379846
C7	H38	1.082121
C7	C8	1.381186
C8	C10	1.393351
C8	H9	1.082512
C10	O11	1.349268
O11	C15	1.409506
C15	C16	1.525895
C15	C23	1.531334
C15	H24	1.097840
C16	H19	1.092642
C16	C17	1.521007
C16	H18	1.092148
C17	H21	1.090036
C17	H22	1.090546
C17	H20	1.090224
C23	O25	1.221029
C23	N26	1.338749
N26	H40	1.009280
N26	C39	1.450782
H27	C28	1.082718
C28	C29	1.388520
C28	C36	1.387719
C29	H30	1.084195
C29	C31	1.391803
C31	C39	1.508043
C31	C32	1.393737
C32	C34	1.387587
C32	H33	1.083003
C34	H35	1.082566
C34	C36	1.388962
C36	H37	1.082545
C39	H41	1.090083
C39	H42	1.089090

Solvation input


CPCM Dielectric	-0.03641937Eh
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	-1300.92840043	Eh
Nuclear Repulsion	2333.89493425	Eh
Electronic Energy	-3634.82333469	Eh
One Electron Energy	-6424.75050738	Eh
Two Electron Energy	2789.92717270	Eh
Potential Energy	-2596.72038557	Eh
Kinetic Energy	1295.79198514	Eh
Virial Ratio	2.00396392
Dispersion correction	-0.022177713	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.75404	36.66520	-2.08884
y	8.92653	-7.62493	1.30160
z	-7.35775	8.72909	1.37134
μ [Debye]			7.16137

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.92840043	Eh
Final Single Point Energy	-1300.95057814
CPCM Dielectric	-0.03641937	Eh
Nuclear Repulsion	2333.89493425	Eh
Dispersion correction	-0.022177713	Eh

Report data

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