beflubutamid_CONF192_water

Title:	beflubutamid_CONF192_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358219
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_CONF192_water
H	0.334011	-2.476039	-0.814256
C	0.453625	-1.719129	-0.050535
C	1.706106	-1.199945	0.247318
C	2.939598	-1.664011	-0.463839
C	1.808351	-0.217301	1.220618
F	3.009158	0.307669	1.497593
C	0.705015	0.234056	1.906825
C	-0.540184	-0.301544	1.619839
H	-1.391560	0.048807	2.187025
C	-0.671429	-1.275692	0.636242
O	-1.858524	-1.856308	0.309030
F	3.540167	-0.666789	-1.127922
F	2.680444	-2.623378	-1.352865
F	3.846405	-2.158255	0.389450
C	-3.028803	-1.042967	0.332269
C	-4.204316	-1.901805	-0.097486
C	-4.477268	-3.056908	0.853696
H	-4.039254	-2.272006	-1.111606
H	-5.079324	-1.248920	-0.140674
H	-3.659734	-3.777016	0.871282
H	-5.375719	-3.593086	0.548799
H	-4.635705	-2.702825	1.873530
C	-2.798204	0.113939	-0.639290
H	-3.223626	-0.673399	1.345453
O	-2.515053	-0.115699	-1.809891
N	-2.917743	1.340863	-0.122428
H	1.117632	4.442998	1.475211
C	0.799266	3.784190	0.677702
C	-0.556112	3.602511	0.431873
H	-1.286657	4.122135	1.040973
C	-0.987677	2.765917	-0.593053
C	-0.033699	2.108431	-1.368978
H	-0.347156	1.459630	-2.176441
C	1.320273	2.284048	-1.121556
H	2.047894	1.765661	-1.732348
C	1.741415	3.123607	-0.097847
H	2.797739	3.265185	0.090011
H	0.811862	0.997341	2.665643
C	-2.461992	2.535573	-0.813279
H	-3.014757	1.417066	0.879827
H	-3.036750	3.378587	-0.432685
H	-2.693905	2.442443	-1.872615

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	1.081892
C2	C3	1.388156
C2	C10	1.390700
C3	C5	1.386851
C3	C4	1.497533
C4	F13	1.333384
C4	F12	1.340202
C4	F14	1.339656
C5	F6	1.339495
C5	C7	1.375483
C7	C8	1.385550
C7	H38	1.081584
C8	H9	1.081336
C8	C10	1.390558
C10	O11	1.361388
O11	C15	1.425348
C15	H24	1.095937
C15	C16	1.517934
C15	C23	1.528245
C16	H18	1.092123
C16	H19	1.092595
C16	C17	1.521024
C17	H21	1.089800
C17	H20	1.089599
C17	H22	1.091118
C23	O25	1.226057
C23	N26	1.336704
N26	H40	1.009819
N26	C39	1.453381
H27	C28	1.082315
C28	C29	1.389420
C28	C36	1.387621
C29	H30	1.083839
C29	C31	1.391622
C31	C39	1.508364
C31	C32	1.394425
C32	C34	1.387551
C32	H33	1.082217
C34	C36	1.389316
C34	H35	1.082231
C36	H37	1.082199
C39	H41	1.088977
C39	H42	1.088416

Solvation input


CPCM Dielectric	-0.04571091Eh
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	-1300.91742598	Eh
Nuclear Repulsion	2368.43371979	Eh
Electronic Energy	-3669.35114577	Eh
One Electron Energy	-6493.58664992	Eh
Two Electron Energy	2824.23550415	Eh
Potential Energy	-2596.70730317	Eh
Kinetic Energy	1295.78987720	Eh
Virial Ratio	2.00395708
Dispersion correction	-0.025135764	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.22139	38.75824	-2.46315
y	11.12416	-9.38801	1.73614
z	4.93664	-2.34070	2.59593
μ [Debye]			10.10990

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.91742598	Eh
Final Single Point Energy	-1300.94256174
CPCM Dielectric	-0.04571091	Eh
Nuclear Repulsion	2368.43371979	Eh
Dispersion correction	-0.025135764	Eh

Report data

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