beflubutamid_CONF80_octanol

Title:	beflubutamid_CONF80_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358240
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_CONF80_octanol
H	-0.200684	-0.232404	0.905069
C	0.137706	-1.206166	0.578293
C	1.507107	-1.450504	0.491725
C	2.505167	-0.384034	0.827984
C	1.948419	-2.693898	0.076128
F	3.263777	-2.934114	-0.017969
C	1.060265	-3.698395	-0.249753
C	-0.295274	-3.452664	-0.165706
H	-1.003165	-4.230042	-0.423578
C	-0.767243	-2.206790	0.244304
O	-2.109361	-2.083435	0.297910
F	3.369248	-0.784641	1.768717
F	1.921091	0.726554	1.283510
F	3.234144	-0.031117	-0.239066
C	-2.706934	-0.832803	0.551633
C	-4.211521	-1.065634	0.648740
C	-4.604223	-1.984893	1.794974
H	-4.571423	-1.465880	-0.303713
H	-4.692010	-0.093859	0.780525
H	-4.194236	-2.988367	1.677881
H	-5.689009	-2.080731	1.848055
H	-4.261412	-1.590800	2.753713
C	-2.401988	0.136056	-0.594963
H	-2.347522	-0.418501	1.503393
O	-2.132636	-0.270251	-1.713979
N	-2.509319	1.427574	-0.260054
H	2.332276	2.388478	-1.994276
C	1.515009	2.875775	-1.478417
C	0.215188	2.428532	-1.667330
H	0.025614	1.589231	-2.325720
C	-0.848192	3.052023	-1.018542
C	-0.587239	4.133110	-0.182601
H	-1.408147	4.628395	0.323402
C	0.712890	4.582222	0.008975
H	0.901154	5.424013	0.663139
C	1.767029	3.952515	-0.637465
H	2.781361	4.300598	-0.489406
H	1.427962	-4.663520	-0.572829
C	-2.253024	2.528162	-1.168368
H	-2.658705	1.662431	0.710178
H	-2.975261	3.316103	-0.955409
H	-2.438112	2.189015	-2.186452

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	1.081436
C2	C3	1.393720
C2	C10	1.389867
C3	C4	1.498850
C3	C5	1.383295
C4	F14	1.339609
C4	F12	1.338694
C4	F13	1.334936
C5	F6	1.340420
C5	C7	1.379866
C7	H38	1.082149
C7	C8	1.380193
C8	C10	1.393939
C8	H9	1.082554
C10	O11	1.348841
O11	C15	1.409095
C15	H24	1.098485
C15	C16	1.525589
C15	C23	1.531784
C16	C17	1.520889
C16	H18	1.094026
C16	H19	1.092055
C17	H22	1.091792
C17	H21	1.090304
C17	H20	1.090303
C23	N26	1.338545
C23	O25	1.220587
N26	H40	1.009368
N26	C39	1.449833
H27	C28	1.082356
C28	C36	1.389274
C28	C29	1.387533
C29	H30	1.083440
C29	C31	1.392998
C31	C32	1.391274
C31	C39	1.506795
C32	C34	1.388790
C32	H33	1.084083
C34	C36	1.387669
C34	H35	1.082583
C36	H37	1.082568
C39	H41	1.089876
C39	H42	1.088932

Solvation input


CPCM Dielectric	-0.03645104Eh
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	-1300.92927821	Eh
Nuclear Repulsion	2315.80009335	Eh
Electronic Energy	-3616.72937156	Eh
One Electron Energy	-6388.33152583	Eh
Two Electron Energy	2771.60215426	Eh
Potential Energy	-2596.71065963	Eh
Kinetic Energy	1295.78138141	Eh
Virial Ratio	2.00397281
Dispersion correction	-0.021435885	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.31623	36.12063	-2.19560
y	10.39993	-9.34657	1.05336
z	-1.00413	2.56428	1.56015
μ [Debye]			7.35115

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.92927821	Eh
Final Single Point Energy	-1300.9507141
CPCM Dielectric	-0.03645104	Eh
Nuclear Repulsion	2315.80009335	Eh
Dispersion correction	-0.021435885	Eh

Report data

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