beflubutamid_CONF19_gas

Title:	beflubutamid_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358316
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_CONF19_gas
H	-0.320748	-1.811283	1.095136
C	0.232650	-1.478049	0.229738
C	1.590632	-1.208517	0.365118
C	2.278952	-1.398992	1.685451
C	2.301983	-0.767770	-0.736504
F	3.601585	-0.481524	-0.618986
C	1.690034	-0.598736	-1.962033
C	0.344308	-0.876330	-2.092612
H	-0.146233	-0.746802	-3.048145
C	-0.393078	-1.318636	-0.999135
O	-1.704461	-1.583240	-1.224075
F	1.441652	-1.869230	2.613458
F	2.780657	-0.251347	2.157522
F	3.290848	-2.263920	1.591736
C	-2.604332	-1.540691	-0.128657
C	-3.980825	-1.910954	-0.665251
C	-5.044970	-1.955602	0.422170
H	-3.900035	-2.889479	-1.144102
H	-4.272832	-1.204767	-1.446729
H	-5.992485	-2.296547	0.007161
H	-5.216387	-0.979143	0.873316
H	-4.769811	-2.641828	1.223600
C	-2.590247	-0.154718	0.526981
H	-2.324979	-2.265816	0.644236
O	-2.604447	-0.023516	1.731898
N	-2.594698	0.865575	-0.359968
H	0.887221	4.174517	-2.789295
C	0.691918	3.601206	-1.892425
C	-0.616729	3.328192	-1.516799
H	-1.436139	3.694027	-2.125218
C	-0.886589	2.597432	-0.366672
C	0.177452	2.140294	0.406771
H	-0.020470	1.570317	1.306550
C	1.483478	2.414408	0.037492
H	2.300684	2.059696	0.650787
C	1.743787	3.144231	-1.115281
H	2.765267	3.357688	-1.401801
H	2.265540	-0.239729	-2.803910
C	-2.302084	2.236943	0.003823
H	-2.466003	0.631689	-1.331415
H	-2.471175	2.340445	1.074358
H	-3.009547	2.899367	-0.499984

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	1.079911
C2	C3	1.391075
C2	C10	1.388192
C3	C4	1.501114
C3	C5	1.383419
C4	F13	1.338525
C4	F14	1.334472
C4	F12	1.335437
C5	C7	1.380208
C5	F6	1.335931
C7	C8	1.380249
C7	H38	1.081134
C8	H9	1.081874
C8	C10	1.391066
C10	O11	1.356591
O11	C15	1.418280
C15	H24	1.095996
C15	C16	1.523076
C15	C23	1.533291
C16	H18	1.092399
C16	H19	1.093012
C16	C17	1.522131
C17	H21	1.089215
C17	H22	1.090371
C17	H20	1.089156
C23	N26	1.351923
C23	O25	1.212122
N26	C39	1.448660
N26	H40	1.007459
H27	C28	1.082222
C28	C36	1.385355
C28	C29	1.388592
C29	H30	1.084178
C29	C31	1.389110
C31	C39	1.506932
C31	C32	1.392614
C32	C34	1.384633
C32	H33	1.083351
C34	C36	1.388988
C34	H35	1.081562
C36	H37	1.082164
C39	H41	1.088738
C39	H42	1.092305

Total SCF energy

	Value	Units
Total Energy	-1300.90383669	Eh
Nuclear Repulsion	2384.20459202	Eh
Electronic Energy	-3685.10842871	Eh
One Electron Energy	-6523.84618274	Eh
Two Electron Energy	2838.73775403	Eh
Potential Energy	-2596.74527355	Eh
Kinetic Energy	1295.84143686	Eh
Virial Ratio	2.00390665
Dispersion correction	-0.025451113	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.00217	36.00231	-0.99987
y	10.66375	-10.37513	0.28861
z	-14.73335	12.89943	-1.83393
μ [Debye]			5.35972

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.90383669	Eh
Final Single Point Energy	-1300.9292878
Nuclear Repulsion	2384.20459202	Eh
Dispersion correction	-0.025451113	Eh

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