beflubutamid_CONF38_octanol

Title:	beflubutamid_CONF38_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358264
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_CONF38_octanol
H	1.485031	-1.839610	-1.263526
C	1.347375	-1.862771	-0.190413
C	2.402302	-2.162491	0.655370
C	3.770951	-2.452523	0.120389
C	2.177024	-2.176646	2.025406
F	3.189136	-2.461360	2.855789
C	0.936823	-1.901469	2.549021
C	-0.119019	-1.598608	1.699739
H	-1.080991	-1.385995	2.145402
C	0.084692	-1.579985	0.324686
O	-0.868625	-1.306651	-0.595687
F	3.804218	-2.422568	-1.213407
F	4.208221	-3.659585	0.494523
F	4.670657	-1.561937	0.556307
C	-2.146206	-0.866709	-0.168702
C	-3.045729	-0.882764	-1.401183
C	-4.489898	-0.506494	-1.108305
H	-3.012448	-1.894435	-1.812126
H	-2.633065	-0.215969	-2.163299
H	-4.603562	0.542499	-0.834486
H	-4.909321	-1.110888	-0.302321
H	-5.102098	-0.673117	-1.994778
C	-2.098368	0.528507	0.452769
H	-2.562483	-1.547707	0.581767
O	-2.885928	0.829732	1.340399
N	-1.190408	1.361575	-0.067379
H	-4.688811	4.675318	-1.819723
C	-3.611180	4.626585	-1.727044
C	-3.038455	3.770062	-0.799940
H	-3.674770	3.159562	-0.169938
C	-1.652652	3.697491	-0.663635
C	-0.855697	4.500774	-1.471133
H	0.223072	4.453910	-1.374752
C	-1.427236	5.362968	-2.399754
H	-0.793910	5.983538	-3.021170
C	-2.806283	5.426056	-2.530837
H	-3.254493	6.096622	-3.253017
H	0.786455	-1.918837	3.620422
C	-1.031156	2.745112	0.326209
H	-0.623421	1.037472	-0.836898
H	0.035037	2.953213	0.424898
H	-1.471808	2.875938	1.313755

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	1.082154
C2	C3	1.384938
C2	C10	1.392718
C3	C5	1.388506
C3	C4	1.497840
C4	F12	1.334547
C4	F13	1.337228
C4	F14	1.338895
C5	F6	1.339764
C5	C7	1.374043
C7	C8	1.388455
C7	H38	1.082041
C8	H9	1.081300
C8	C10	1.390186
C10	O11	1.353001
O11	C15	1.417067
C15	C23	1.528117
C15	H24	1.095559
C15	C16	1.525912
C16	H19	1.093493
C16	H18	1.092456
C16	C17	1.520849
C17	H20	1.090084
C17	H22	1.090131
C17	H21	1.091246
C23	O25	1.224285
C23	N26	1.337515
N26	C39	1.447221
N26	H40	1.009295
H27	C28	1.082706
C28	C29	1.386062
C28	C36	1.390358
C29	C31	1.394380
C29	H30	1.083748
C31	C32	1.390127
C31	C39	1.507672
C32	H33	1.084079
C32	C34	1.390098
C34	C36	1.386699
C34	H35	1.082759
C36	H37	1.082633
C39	H41	1.090786
C39	H42	1.089283

Solvation input


CPCM Dielectric	-0.02863637Eh
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	-1300.92976976	Eh
Nuclear Repulsion	2193.53880345	Eh
Electronic Energy	-3494.46857321	Eh
One Electron Energy	-6142.34409959	Eh
Two Electron Energy	2647.87552638	Eh
Potential Energy	-2596.71334302	Eh
Kinetic Energy	1295.78357326	Eh
Virial Ratio	2.00397149
Dispersion correction	-0.019973891	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.47381	47.61058	-0.86324
y	28.65796	-28.02182	0.63614
z	-12.56391	11.38671	-1.17720
μ [Debye]			4.04749

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.92976976	Eh
Final Single Point Energy	-1300.94974365
CPCM Dielectric	-0.02863637	Eh
Nuclear Repulsion	2193.53880345	Eh
Dispersion correction	-0.019973891	Eh

Report data

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