beflubutamid_CONF11_octanol

Title:	beflubutamid_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358290
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_CONF11_octanol
H	-0.328448	-1.100076	1.113238
C	0.188838	-1.199500	0.170337
C	1.564784	-0.979099	0.137869
C	2.293103	-0.655123	1.409372
C	2.240421	-1.130701	-1.059149
F	3.564855	-0.939926	-1.114003
C	1.574949	-1.480365	-2.218100
C	0.210987	-1.690222	-2.182686
H	-0.315512	-1.961677	-3.088882
C	-0.491594	-1.553760	-0.987454
O	-1.823081	-1.792549	-1.053477
F	1.464432	-0.198421	2.352712
F	3.242529	0.268850	1.248131
F	2.895914	-1.740080	1.915581
C	-2.646070	-1.485158	0.061234
C	-4.053112	-1.958768	-0.281221
C	-5.053983	-1.694357	0.832946
H	-4.002144	-3.031823	-0.479949
H	-4.386411	-1.479554	-1.205586
H	-4.720890	-2.114047	1.783428
H	-6.011781	-2.154315	0.590231
H	-5.238068	-0.629862	0.982727
C	-2.606643	0.010957	0.377842
H	-2.301501	-2.016055	0.955809
O	-2.567598	0.405242	1.534552
N	-2.640489	0.825533	-0.684933
H	1.943239	2.120443	-2.496700
C	1.354111	2.299820	-1.606155
C	-0.026484	2.183781	-1.656436
H	-0.506922	1.913851	-2.590520
C	-0.801570	2.416028	-0.521562
C	-0.166530	2.753718	0.668561
H	-0.754999	2.929594	1.561205
C	1.217365	2.871265	0.721377
H	1.698257	3.137123	1.654300
C	1.980155	2.646345	-0.415093
H	3.057577	2.740878	-0.376951
H	2.123421	-1.586480	-3.144882
C	-2.296787	2.231704	-0.588277
H	-2.610437	0.413645	-1.605749
H	-2.784595	2.667385	0.282681
H	-2.706726	2.729886	-1.466560

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	1.080061
C2	C3	1.393864
C2	C10	1.388873
C3	C5	1.382867
C3	C4	1.500709
C4	F12	1.336100
C4	F14	1.340433
C4	F13	1.334592
C5	C7	1.381407
C5	F6	1.339227
C7	H38	1.082131
C7	C8	1.380466
C8	H9	1.082627
C8	C10	1.393134
C10	O11	1.354340
O11	C15	1.419289
C15	H24	1.095830
C15	C16	1.523597
C15	C23	1.529757
C16	H18	1.092491
C16	H19	1.093245
C16	C17	1.520863
C17	H22	1.090629
C17	H20	1.091103
C17	H21	1.089885
C23	O25	1.222687
C23	N26	1.339466
N26	H40	1.009186
N26	C39	1.450790
H27	C28	1.082736
C28	C29	1.386375
C28	C36	1.389474
C29	C31	1.393785
C29	H30	1.084526
C31	C39	1.508012
C31	C32	1.390577
C32	C34	1.389882
C32	H33	1.083532
C34	H35	1.082720
C34	C36	1.387084
C36	H37	1.082234
C39	H42	1.089778
C39	H41	1.089193

Solvation input


CPCM Dielectric	-0.03090200Eh
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	-1300.92728309	Eh
Nuclear Repulsion	2420.43121550	Eh
Electronic Energy	-3721.35849858	Eh
One Electron Energy	-6597.49053159	Eh
Two Electron Energy	2876.13203301	Eh
Potential Energy	-2596.72001492	Eh
Kinetic Energy	1295.79273184	Eh
Virial Ratio	2.00396248
Dispersion correction	-0.026354197	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.91696	35.41984	-1.49713
y	5.32347	-5.70840	-0.38493
z	-10.74236	8.18195	-2.56041
μ [Debye]			7.60216

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.92728309	Eh
Final Single Point Energy	-1300.95363728
CPCM Dielectric	-0.030902	Eh
Nuclear Repulsion	2420.4312155	Eh
Dispersion correction	-0.026354197	Eh

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