beflubutamid_CONF12_water

Title:	beflubutamid_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358232
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_CONF12_water
H	0.371161	-2.371400	-1.123166
C	0.520095	-1.700023	-0.287920
C	1.789148	-1.252062	0.046135
C	2.996077	-1.672187	-0.736139
C	1.929793	-0.375876	1.112813
F	3.144948	0.102471	1.415761
C	0.846693	0.026683	1.856632
C	-0.420635	-0.429345	1.526361
H	-1.249307	-0.092877	2.133162
C	-0.589936	-1.284285	0.442461
O	-1.790264	-1.760270	0.018476
F	2.705322	-2.589561	-1.659384
F	3.942934	-2.199944	0.049112
F	3.561379	-0.638814	-1.376150
C	-2.976482	-1.202417	0.561309
C	-4.160721	-2.015238	0.051807
C	-4.376701	-2.001608	-1.453401
H	-5.050166	-1.635510	0.558433
H	-4.027945	-3.040559	0.403782
H	-3.492602	-2.325257	-2.002664
H	-4.658586	-1.014417	-1.818363
H	-5.186149	-2.682609	-1.715164
C	-3.109532	0.284993	0.230776
H	-2.968143	-1.280070	1.653411
O	-3.708114	1.026404	1.003533
N	-2.570616	0.689948	-0.924410
H	0.483065	4.140129	1.921776
C	0.413141	3.552979	1.015417
C	-0.835654	3.231468	0.496202
H	-1.732130	3.570972	1.000640
C	-0.943241	2.483072	-0.670674
C	0.220486	2.045775	-1.300814
H	0.149259	1.456070	-2.207550
C	1.466897	2.360152	-0.781826
H	2.361339	2.011824	-1.281422
C	1.566189	3.118488	0.378417
H	2.538498	3.365905	0.783968
H	0.979799	0.706571	2.687159
C	-2.288189	2.083298	-1.221249
H	-2.065527	0.011871	-1.476048
H	-3.079978	2.708627	-0.814781
H	-2.310382	2.204076	-2.303453

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	1.081926
C2	C10	1.392287
C2	C3	1.386635
C3	C5	1.387546
C3	C4	1.498378
C4	F12	1.333602
C4	F14	1.340537
C4	F13	1.338538
C5	F6	1.340595
C5	C7	1.374200
C7	C8	1.386781
C7	H38	1.081545
C8	C10	1.390836
C8	H9	1.080794
C10	O11	1.359085
O11	C15	1.418796
C15	C16	1.524038
C15	H24	1.094891
C15	C23	1.529491
C16	H18	1.091776
C16	H19	1.092153
C16	C17	1.520685
C17	H20	1.089986
C17	H21	1.089588
C17	H22	1.089719
C23	O25	1.226843
C23	N26	1.337488
N26	C39	1.452344
N26	H40	1.009558
H27	C28	1.082183
C28	C36	1.387109
C28	C29	1.390123
C29	C31	1.390421
C29	H30	1.083231
C31	C39	1.507261
C31	C32	1.393760
C32	C34	1.386262
C32	H33	1.083972
C34	C36	1.389639
C34	H35	1.082107
C36	H37	1.082161
C39	H42	1.089149
C39	H41	1.087742

Solvation input


CPCM Dielectric	-0.03439238Eh
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	-1300.91796328	Eh
Nuclear Repulsion	2381.69371354	Eh
Electronic Energy	-3682.61167681	Eh
One Electron Energy	-6518.96071974	Eh
Two Electron Energy	2836.34904293	Eh
Potential Energy	-2596.71004157	Eh
Kinetic Energy	1295.79207829	Eh
Virial Ratio	2.00395579
Dispersion correction	-0.026191954	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.79211	38.88260	-0.90951
y	10.66412	-11.02936	-0.36524
z	-1.39907	0.65686	-0.74222
μ [Debye]			3.12497

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.91796328	Eh
Final Single Point Energy	-1300.94415523
CPCM Dielectric	-0.03439238	Eh
Nuclear Repulsion	2381.69371354	Eh
Dispersion correction	-0.026191954	Eh

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