beflubutamid_CONF84_octanol

Title:	beflubutamid_CONF84_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358237
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_CONF84_octanol
H	-0.242929	-0.099413	0.910590
C	0.099816	-1.117974	0.798180
C	1.467309	-1.374049	0.840007
C	2.447206	-0.259959	1.039574
C	1.918256	-2.673794	0.697596
F	3.234334	-2.926909	0.723183
C	1.037799	-3.722317	0.527269
C	-0.318507	-3.465628	0.489363
H	-1.018240	-4.280096	0.353005
C	-0.797111	-2.163199	0.618053
O	-2.137282	-2.020512	0.572956
F	1.842058	0.917453	1.207708
F	3.272701	-0.127772	-0.005943
F	3.212546	-0.460484	2.119385
C	-2.711568	-0.734232	0.530104
C	-4.220793	-0.912470	0.646011
C	-4.642913	-1.508737	1.979272
H	-4.574088	-1.530016	-0.184005
H	-4.684937	0.068366	0.524017
H	-5.728783	-1.591192	2.031280
H	-4.320752	-0.880543	2.811788
H	-4.233074	-2.506641	2.133617
C	-2.351671	-0.045196	-0.791172
H	-2.365615	-0.126906	1.377673
O	-2.045900	-0.690665	-1.781112
N	-2.444321	1.289960	-0.751032
H	0.528985	5.764721	-0.568145
C	0.492110	4.752716	-0.951036
C	-0.735355	4.144005	-1.179725
H	-1.651028	4.686449	-0.973451
C	-0.802461	2.844962	-1.671950
C	0.382305	2.159933	-1.934601
H	0.344142	1.147111	-2.319241
C	1.609408	2.765740	-1.707903
H	2.523767	2.226484	-1.919914
C	1.666986	4.063580	-1.214223
H	2.625096	4.535527	-1.037273
H	1.411550	-4.732116	0.420383
C	-2.135717	2.169240	-1.861355
H	-2.637100	1.730806	0.136365
H	-2.927605	2.914897	-1.943666
H	-2.149864	1.583532	-2.778868

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	1.080545
C2	C3	1.391891
C2	C10	1.389035
C3	C4	1.497071
C3	C5	1.383102
C4	F14	1.338636
C4	F13	1.338664
C4	F12	1.334456
C5	F6	1.340441
C5	C7	1.379716
C7	H38	1.082039
C7	C8	1.380903
C8	C10	1.393537
C8	H9	1.082395
C10	O11	1.348500
O11	C15	1.409311
C15	C16	1.524127
C15	C23	1.532993
C15	H24	1.098591
C16	C17	1.520298
C16	H18	1.093209
C16	H19	1.091948
C17	H21	1.091558
C17	H20	1.090237
C17	H22	1.089772
C23	O25	1.220700
C23	N26	1.338969
N26	H40	1.009447
N26	C39	1.449547
H27	C28	1.082645
C28	C29	1.389064
C28	C36	1.387267
C29	H30	1.084090
C29	C31	1.390792
C31	C39	1.506667
C31	C32	1.393528
C32	C34	1.387147
C32	H33	1.084072
C34	C36	1.389757
C34	H35	1.082496
C36	H37	1.082599
C39	H41	1.090810
C39	H42	1.088616

Solvation input


CPCM Dielectric	-0.03610876Eh
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	-1300.92910731	Eh
Nuclear Repulsion	2305.68312740	Eh
Electronic Energy	-3606.61223471	Eh
One Electron Energy	-6367.86279434	Eh
Two Electron Energy	2761.25055963	Eh
Potential Energy	-2596.72782765	Eh
Kinetic Energy	1295.79872034	Eh
Virial Ratio	2.00395925
Dispersion correction	-0.021183950	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.01736	35.81528	-2.20209
y	10.96030	-9.57757	1.38273
z	-5.01353	6.16978	1.15624
μ [Debye]			7.23320

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.92910731	Eh
Final Single Point Energy	-1300.95029126
CPCM Dielectric	-0.03610876	Eh
Nuclear Repulsion	2305.6831274	Eh
Dispersion correction	-0.021183950	Eh

Report data

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