beflubutamid_CONF182_water

Title:	beflubutamid_CONF182_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358223
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_CONF182_water
H	0.430463	-2.477967	-0.984444
C	0.542805	-1.779129	-0.166392
C	1.781613	-1.233922	0.139438
C	3.004328	-1.584279	-0.650709
C	1.872052	-0.326541	1.184525
F	3.057288	0.227586	1.471636
C	0.771072	0.024738	1.931325
C	-0.460244	-0.537213	1.633692
H	-1.310085	-0.266661	2.245293
C	-0.577765	-1.438522	0.581723
O	-1.748595	-2.044070	0.238142
F	3.981861	-2.062986	0.128260
F	3.506771	-0.518850	-1.289342
F	2.759697	-2.512063	-1.576782
C	-2.949074	-1.280937	0.325208
C	-4.077040	-2.156778	-0.189428
C	-5.432123	-1.475907	-0.079708
H	-4.081991	-3.077134	0.398279
H	-3.877111	-2.438625	-1.225329
H	-5.639926	-1.163707	0.944513
H	-6.224413	-2.159320	-0.382314
H	-5.504673	-0.595317	-0.719258
C	-2.762634	-0.033877	-0.541152
H	-3.161628	-1.011470	1.365987
O	-2.478069	-0.152930	-1.728323
N	-2.912249	1.138720	0.080472
H	2.011597	1.970566	-1.540019
C	1.266829	2.386586	-0.874109
C	-0.079739	2.163706	-1.124457
H	-0.371597	1.582071	-1.989250
C	-1.054955	2.689094	-0.278027
C	-0.653334	3.441152	0.822089
H	-1.401307	3.857609	1.486747
C	0.693950	3.670595	1.071195
H	0.989064	4.264032	1.926871
C	1.658015	3.142669	0.223766
H	2.707960	3.323213	0.413781
H	0.869076	0.731525	2.744259
C	-2.518422	2.406882	-0.509017
H	-3.020657	1.126400	1.084410
H	-3.129039	3.186495	-0.056162
H	-2.754627	2.392166	-1.571431

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	1.081760
C2	C10	1.389736
C2	C3	1.387598
C3	C5	1.386985
C3	C4	1.497369
C4	F12	1.338478
C4	F14	1.333506
C4	F13	1.339940
C5	F6	1.339505
C5	C7	1.375959
C7	C8	1.385826
C7	H38	1.081672
C8	C10	1.390255
C8	H9	1.081427
C10	O11	1.362196
O11	C15	1.425167
C15	H24	1.095907
C15	C16	1.517977
C15	C23	1.529869
C16	C17	1.520485
C16	H19	1.092017
C16	H18	1.092007
C17	H22	1.090746
C17	H21	1.089196
C17	H20	1.090724
C23	O25	1.226591
C23	N26	1.335584
N26	H40	1.009849
N26	C39	1.452870
H27	C28	1.082214
C28	C36	1.389251
C28	C29	1.387658
C29	H30	1.082288
C29	C31	1.394103
C31	C39	1.508223
C31	C32	1.391814
C32	H33	1.083822
C32	C34	1.389198
C34	C36	1.387899
C34	H35	1.082331
C36	H37	1.082167
C39	H41	1.088911
C39	H42	1.088454

Solvation input


CPCM Dielectric	-0.04565823Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
C	1.8500
F	1.7300
O	1.5200
N	1.8900

Total SCF energy

	Value	Units
Total Energy	-1300.91786378	Eh
Nuclear Repulsion	2370.30139653	Eh
Electronic Energy	-3671.21926031	Eh
One Electron Energy	-6497.31935625	Eh
Two Electron Energy	2826.10009594	Eh
Potential Energy	-2596.71188938	Eh
Kinetic Energy	1295.79402560	Eh
Virial Ratio	2.00395421
Dispersion correction	-0.025387668	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.90432	41.40119	-2.50313
y	13.33823	-11.90332	1.43491
z	5.05672	-2.26992	2.78680
μ [Debye]			10.19603

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.91786378	Eh
Final Single Point Energy	-1300.94325145
CPCM Dielectric	-0.04565823	Eh
Nuclear Repulsion	2370.30139653	Eh
Dispersion correction	-0.025387668	Eh

Report data

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