beflubutamid_CONF182_octanol

Title:	beflubutamid_CONF182_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358277
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_CONF182_octanol
H	0.434881	-2.497461	-0.988905
C	0.552143	-1.800471	-0.169736
C	1.795397	-1.268523	0.141429
C	3.019574	-1.634977	-0.641042
C	1.890110	-0.360669	1.186177
F	3.079281	0.180899	1.480605
C	0.788911	-0.000247	1.928346
C	-0.446586	-0.550271	1.625521
H	-1.295063	-0.273146	2.236134
C	-0.570242	-1.449371	0.572147
O	-1.740530	-2.042236	0.223030
F	3.985835	-2.124367	0.145258
F	3.539186	-0.577628	-1.279013
F	2.768794	-2.562026	-1.566614
C	-2.939143	-1.280115	0.314240
C	-4.067958	-2.150893	-0.206941
C	-5.424540	-1.477230	-0.070496
H	-4.064681	-3.084624	0.360401
H	-3.875203	-2.409073	-1.250641
H	-5.639163	-1.213854	0.966664
H	-6.215680	-2.146268	-0.408346
H	-5.497434	-0.566554	-0.667680
C	-2.754711	-0.026121	-0.545201
H	-3.151679	-1.018072	1.357617
O	-2.471222	-0.133079	-1.729414
N	-2.905424	1.142114	0.089698
H	1.991370	1.969722	-1.519316
C	1.246814	2.402504	-0.863424
C	-0.099566	2.175779	-1.108998
H	-0.392602	1.571304	-1.957788
C	-1.074563	2.719344	-0.273685
C	-0.672152	3.497211	0.807842
H	-1.418627	3.930719	1.463876
C	0.675565	3.730167	1.052332
H	0.971353	4.342771	1.894664
C	1.639098	3.181044	0.218226
H	2.689680	3.362581	0.405689
H	0.890339	0.704364	2.743051
C	-2.536830	2.418611	-0.495514
H	-3.045553	1.124790	1.088761
H	-3.156975	3.187520	-0.035533
H	-2.779014	2.403336	-1.557341

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	1.081935
C2	C10	1.390471
C2	C3	1.387614
C3	C5	1.387324
C3	C4	1.498385
C4	F14	1.333789
C4	F13	1.339773
C4	F12	1.338443
C5	F6	1.339444
C5	C7	1.375993
C7	C8	1.385887
C7	H38	1.081900
C8	C10	1.390420
C8	H9	1.081462
C10	O11	1.357551
O11	C15	1.423313
C15	H24	1.096574
C15	C16	1.517929
C15	C23	1.531390
C16	C17	1.520774
C16	H19	1.092301
C16	H18	1.092585
C17	H22	1.091455
C17	H21	1.089797
C17	H20	1.091389
C23	O25	1.222361
C23	N26	1.338127
N26	H40	1.008991
N26	C39	1.451819
H27	C28	1.082524
C28	C36	1.389236
C28	C29	1.387245
C29	H30	1.082453
C29	C31	1.394213
C31	C39	1.509262
C31	C32	1.391658
C32	H33	1.084221
C32	C34	1.389383
C34	C36	1.387683
C34	H35	1.082727
C36	H37	1.082507
C39	H41	1.089671
C39	H42	1.089203

Solvation input


CPCM Dielectric	-0.03665771Eh
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	-1300.92602919	Eh
Nuclear Repulsion	2364.06924852	Eh
Electronic Energy	-3664.99527771	Eh
One Electron Energy	-6484.71403807	Eh
Two Electron Energy	2819.71876036	Eh
Potential Energy	-2596.71353499	Eh
Kinetic Energy	1295.78750580	Eh
Virial Ratio	2.00396556
Dispersion correction	-0.025110879	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.09769	41.63652	-2.46117
y	13.77868	-12.45921	1.31948
z	4.98980	-2.44536	2.54444
μ [Debye]			9.60266

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.92602919	Eh
Final Single Point Energy	-1300.95114007
CPCM Dielectric	-0.03665771	Eh
Nuclear Repulsion	2364.06924852	Eh
Dispersion correction	-0.025110879	Eh

Report data

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