beflubutamid_CONF83_water

Title:	beflubutamid_CONF83_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358200
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_CONF83_water
H	-0.233464	-0.143475	0.854807
C	0.119587	-1.143094	0.646504
C	1.491591	-1.380688	0.630333
C	2.466997	-0.271369	0.881549
C	1.953653	-2.658471	0.369990
F	3.273125	-2.894879	0.342620
C	1.083019	-3.702634	0.135050
C	-0.277094	-3.463968	0.152074
H	-0.968529	-4.275289	-0.034430
C	-0.767991	-2.184211	0.402713
O	-2.114543	-2.060498	0.400164
F	1.860490	0.877432	1.186435
F	3.235342	-0.034233	-0.190214
F	3.293498	-0.553631	1.895670
C	-2.708614	-0.787070	0.534317
C	-4.211335	-0.998225	0.678069
C	-4.586045	-1.776543	1.929134
H	-4.592296	-1.497265	-0.216494
H	-4.682516	-0.014514	0.711282
H	-5.669870	-1.854843	2.013565
H	-4.221146	-1.275896	2.827404
H	-4.186041	-2.789824	1.922061
C	-2.400628	0.058513	-0.704297
H	-2.337229	-0.281833	1.435346
O	-2.090893	-0.464171	-1.768659
N	-2.537621	1.373831	-0.519565
H	2.417788	2.257561	-1.885277
C	1.545978	2.789535	-1.527554
C	0.279021	2.275175	-1.762221
H	0.169282	1.340970	-2.299990
C	-0.853142	2.955111	-1.316871
C	-0.693174	4.154432	-0.630657
H	-1.567897	4.690817	-0.281762
C	0.574304	4.669424	-0.390875
H	0.683527	5.603698	0.144575
C	1.696675	3.987074	-0.838876
H	2.685147	4.387645	-0.655219
H	1.465960	-4.694578	-0.064090
C	-2.228169	2.375753	-1.521529
H	-2.721615	1.708372	0.415529
H	-2.980744	3.161788	-1.460870
H	-2.318174	1.922347	-2.506837

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	1.080404
C2	C3	1.392518
C2	C10	1.389659
C3	C4	1.498371
C3	C5	1.383477
C4	F13	1.339874
C4	F14	1.338364
C4	F12	1.334372
C5	F6	1.340763
C5	C7	1.379665
C7	H38	1.081783
C7	C8	1.380999
C8	C10	1.393405
C8	H9	1.082177
C10	O11	1.352225
O11	C15	1.411572
C15	C16	1.524277
C15	H24	1.097745
C15	C23	1.531023
C16	C17	1.520313
C16	H18	1.092893
C16	H19	1.091239
C17	H21	1.091186
C17	H20	1.089925
C17	H22	1.089400
C23	O25	1.225561
C23	N26	1.335273
N26	H40	1.010036
N26	C39	1.450359
H27	C28	1.082134
C28	C36	1.389635
C28	C29	1.387377
C29	H30	1.083502
C29	C31	1.393715
C31	C32	1.390989
C31	C39	1.506068
C32	C34	1.388961
C32	H33	1.083779
C34	C36	1.387812
C34	H35	1.082361
C36	H37	1.082249
C39	H42	1.088352
C39	H41	1.089908

Solvation input


CPCM Dielectric	-0.04485908Eh
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	-1300.91971468	Eh
Nuclear Repulsion	2317.38469100	Eh
Electronic Energy	-3618.30440569	Eh
One Electron Energy	-6391.51279227	Eh
Two Electron Energy	2773.20838658	Eh
Potential Energy	-2596.70760419	Eh
Kinetic Energy	1295.78788950	Eh
Virial Ratio	2.00396039
Dispersion correction	-0.021614067	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.11481	35.83204	-2.28277
y	10.24078	-8.91856	1.32222
z	-2.33625	3.90511	1.56886
μ [Debye]			7.80155

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.91971468	Eh
Final Single Point Energy	-1300.94132875
CPCM Dielectric	-0.04485908	Eh
Nuclear Repulsion	2317.384691	Eh
Dispersion correction	-0.021614067	Eh

Report data

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