beflubutamid_CONF33_gas

Title:	beflubutamid_CONF33_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358310
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_CONF33_gas
H	1.456716	-1.896407	-1.255166
C	1.314972	-1.876530	-0.183408
C	2.371116	-2.136106	0.672953
C	3.744500	-2.437133	0.146657
C	2.143233	-2.104007	2.042570
F	3.149427	-2.345333	2.885183
C	0.896581	-1.818321	2.548497
C	-0.159491	-1.552755	1.687709
H	-1.123100	-1.318644	2.118407
C	0.048130	-1.582039	0.313879
O	-0.901587	-1.337992	-0.619470
F	4.637308	-1.536839	0.566142
F	3.770700	-2.427193	-1.189294
F	4.173317	-3.637097	0.541597
C	-2.185957	-0.914836	-0.204084
C	-3.073751	-0.923016	-1.445932
C	-4.531739	-0.597785	-1.154670
H	-3.002003	-1.917476	-1.892176
H	-2.674100	-0.220973	-2.182709
H	-5.125024	-0.704805	-2.061815
H	-4.667172	0.419614	-0.791751
H	-4.949955	-1.269621	-0.404757
C	-2.159264	0.473474	0.441926
H	-2.606694	-1.606540	0.535904
O	-2.952652	0.763274	1.314965
N	-1.239641	1.316088	-0.066410
H	-4.524140	4.727230	-2.006510
C	-3.458610	4.657632	-1.830849
C	-2.972758	3.765864	-0.889630
H	-3.658424	3.143484	-0.326395
C	-1.604344	3.672918	-0.645878
C	-0.736987	4.485877	-1.363088
H	0.329809	4.424884	-1.180387
C	-1.221448	5.381806	-2.307301
H	-0.533231	6.011516	-2.855821
C	-2.583589	5.468467	-2.543014
H	-2.965142	6.167465	-3.275427
H	0.745953	-1.796624	3.619141
C	-1.082429	2.686688	0.366573
H	-0.663025	0.998777	-0.827887
H	-0.024911	2.874805	0.565223
H	-1.609175	2.794298	1.313941

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	1.081273
C2	C10	1.392447
C2	C3	1.384259
C3	C5	1.388817
C3	C4	1.501262
C4	F13	1.336245
C4	F14	1.334082
C4	F12	1.335516
C5	F6	1.334414
C5	C7	1.375398
C7	H38	1.081406
C7	C8	1.388081
C8	H9	1.081134
C8	C10	1.389738
C10	O11	1.353758
O11	C15	1.414642
C15	C23	1.531485
C15	H24	1.096839
C15	C16	1.526575
C16	H19	1.093355
C16	H18	1.092352
C16	C17	1.521952
C17	H21	1.088647
C17	H20	1.089198
C17	H22	1.090247
C23	O25	1.214762
C23	N26	1.346889
N26	C39	1.445937
N26	H40	1.006489
H27	C28	1.082153
C28	C29	1.384628
C28	C36	1.389350
C29	C31	1.393058
C29	H30	1.083849
C31	C32	1.388381
C31	C39	1.506686
C32	H33	1.084045
C32	C34	1.388859
C34	C36	1.385099
C34	H35	1.082151
C36	H37	1.081947
C39	H41	1.092334
C39	H42	1.089288

Total SCF energy

	Value	Units
Total Energy	-1300.90651603	Eh
Nuclear Repulsion	2196.11031921	Eh
Electronic Energy	-3497.01683525	Eh
One Electron Energy	-6147.30261548	Eh
Two Electron Energy	2650.28578024	Eh
Potential Energy	-2596.73244279	Eh
Kinetic Energy	1295.82592676	Eh
Virial Ratio	2.00392073
Dispersion correction	-0.019920407	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.05815	47.17944	-0.87872
y	28.16199	-27.56897	0.59302
z	-12.83025	12.01850	-0.81174
μ [Debye]			3.39379

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.90651603	Eh
Final Single Point Energy	-1300.92643644
Nuclear Repulsion	2196.11031921	Eh
Dispersion correction	-0.019920407	Eh

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