beflubutamid_CONF43_octanol

Title:	beflubutamid_CONF43_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358259
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_CONF43_octanol
H	1.282306	-1.849991	-1.217135
C	1.170632	-1.857378	-0.140775
C	2.231623	-2.199156	0.680700
C	3.576429	-2.534241	0.110339
C	2.041802	-2.193100	2.057127
F	3.057831	-2.520081	2.866247
C	0.831211	-1.849411	2.608406
C	-0.228885	-1.498660	1.783545
H	-1.165114	-1.225873	2.250660
C	-0.063293	-1.507707	0.403864
O	-1.026626	-1.193646	-0.492938
F	3.564596	-2.560189	-1.223504
F	4.014908	-3.728984	0.521219
F	4.499551	-1.635298	0.474923
C	-2.268699	-0.694569	-0.033394
C	-3.239709	-0.707841	-1.208405
C	-3.514114	-2.106078	-1.738691
H	-2.859546	-0.062589	-2.005137
H	-4.172763	-0.258634	-0.861571
H	-4.273739	-2.070619	-2.520093
H	-3.885110	-2.763781	-0.950516
H	-2.625046	-2.565985	-2.169973
C	-2.158334	0.726932	0.521754
H	-2.675316	-1.330279	0.761294
O	-2.971211	1.119313	1.347563
N	-1.176624	1.477475	0.009360
H	-4.387059	4.778055	-2.159027
C	-3.328768	4.757126	-1.930836
C	-2.846296	3.863998	-0.986314
H	-3.538112	3.200647	-0.480499
C	-1.486781	3.826354	-0.677313
C	-0.626269	4.697932	-1.335261
H	0.433166	4.677097	-1.106749
C	-1.107983	5.597191	-2.279181
H	-0.422592	6.270248	-2.778791
C	-2.461217	5.628048	-2.579905
H	-2.841052	6.326809	-3.314273
H	0.708042	-1.847784	3.683410
C	-0.951964	2.865240	0.355642
H	-0.589788	1.088248	-0.713132
H	0.121474	3.016247	0.477285
H	-1.408502	3.055796	1.326856

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	1.082163
C2	C3	1.384679
C2	C10	1.393367
C3	C5	1.389468
C3	C4	1.498698
C4	F14	1.339095
C4	F12	1.334148
C4	F13	1.337347
C5	F6	1.339368
C5	C7	1.373885
C7	H38	1.082038
C7	C8	1.388245
C8	C10	1.389612
C8	H9	1.081265
C10	O11	1.353107
O11	C15	1.415275
C15	C23	1.530044
C15	H24	1.095899
C15	C16	1.524365
C16	H18	1.093461
C16	C17	1.520384
C16	H19	1.092095
C17	H21	1.091527
C17	H20	1.090356
C17	H22	1.089936
C23	O25	1.223394
C23	N26	1.337766
N26	C39	1.447852
N26	H40	1.008895
H27	C28	1.082815
C28	C29	1.386571
C28	C36	1.390122
C29	C31	1.394697
C29	H30	1.083740
C31	C32	1.390333
C31	C39	1.508895
C32	C34	1.389856
C32	H33	1.083999
C34	H35	1.082763
C34	C36	1.386589
C36	H37	1.082515
C39	H41	1.090811
C39	H42	1.089952

Solvation input


CPCM Dielectric	-0.02875638Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
H	1.2000
C	1.8500
F	1.7300
O	1.6280
N	1.8900

Total SCF energy

	Value	Units
Total Energy	-1300.93082102	Eh
Nuclear Repulsion	2189.14675240	Eh
Electronic Energy	-3490.07757342	Eh
One Electron Energy	-6133.43267051	Eh
Two Electron Energy	2643.35509709	Eh
Potential Energy	-2596.70472583	Eh
Kinetic Energy	1295.77390481	Eh
Virial Ratio	2.00397980
Dispersion correction	-0.019487210	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.43538	43.70894	-0.72644
y	26.37371	-25.82488	0.54883
z	-13.45926	12.43892	-1.02033
μ [Debye]			3.47587

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.93082102	Eh
Final Single Point Energy	-1300.95030823
CPCM Dielectric	-0.02875638	Eh
Nuclear Repulsion	2189.1467524	Eh
Dispersion correction	-0.019487210	Eh

Report data

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