beflubutamid_CONF34_octanol

Title:	beflubutamid_CONF34_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358268
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_CONF34_octanol
H	1.354307	-1.993538	-1.248115
C	1.301296	-1.929525	-0.169228
C	2.388257	-2.271648	0.616812
C	3.672786	-2.734008	0.001880
C	2.271758	-2.182177	1.997855
F	3.310287	-2.524161	2.772375
C	1.109933	-1.747517	2.588479
C	0.022799	-1.398596	1.798895
H	-0.874402	-1.059794	2.297849
C	0.113985	-1.496185	0.415386
O	-0.882683	-1.201633	-0.449507
F	3.620547	-2.738533	-1.331395
F	3.985508	-3.976903	0.386090
F	4.699991	-1.949232	0.348365
C	-2.131674	-0.757332	0.049621
C	-3.120379	-0.843820	-1.110494
C	-4.554981	-0.530093	-0.716386
H	-3.070582	-1.863530	-1.499148
H	-2.797848	-0.179955	-1.916885
H	-5.220920	-0.733939	-1.554089
H	-4.697716	0.513812	-0.441031
H	-4.884616	-1.144823	0.121553
C	-2.059700	0.667261	0.598397
H	-2.479996	-1.407942	0.859770
O	-2.821617	1.016971	1.490203
N	-1.164056	1.468319	0.009646
H	-0.822019	5.966372	-3.183602
C	-1.444867	5.338732	-2.558867
C	-0.864438	4.561017	-1.563303
H	0.209693	4.586080	-1.420321
C	-1.646785	3.747460	-0.752666
C	-3.027129	3.727822	-0.949656
H	-3.653914	3.109840	-0.317230
C	-3.607905	4.498195	-1.944382
H	-4.680908	4.472934	-2.085964
C	-2.817067	5.305630	-2.754333
H	-3.271361	5.907561	-3.530956
H	1.043493	-1.677048	3.666070
C	-1.015172	2.877999	0.304304
H	-0.623942	1.104640	-0.761526
H	0.048823	3.103750	0.387169
H	-1.458135	3.073340	1.280104

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	1.082084
C2	C3	1.384338
C2	C10	1.392575
C3	C5	1.388833
C3	C4	1.497309
C4	F13	1.337984
C4	F12	1.334306
C4	F14	1.338311
C5	C7	1.373901
C5	F6	1.339917
C7	H38	1.081935
C7	C8	1.388182
C8	H9	1.081070
C8	C10	1.389941
C10	O11	1.352090
O11	C15	1.416514
C15	C23	1.528333
C15	H24	1.095885
C15	C16	1.526723
C16	H19	1.093165
C16	H18	1.092401
C16	C17	1.520470
C17	H21	1.089005
C17	H20	1.089392
C17	H22	1.090272
C23	O25	1.223982
C23	N26	1.338096
N26	C39	1.447822
N26	H40	1.009303
H27	C28	1.082666
C28	C36	1.386447
C28	C29	1.390283
C29	H30	1.083895
C29	C31	1.389631
C31	C39	1.507343
C31	C32	1.394468
C32	H33	1.083847
C32	C34	1.385733
C34	H35	1.082598
C34	C36	1.390466
C36	H37	1.082519
C39	H41	1.090832
C39	H42	1.089293

Solvation input


CPCM Dielectric	-0.02839958Eh
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	-1300.92991075	Eh
Nuclear Repulsion	2188.80151397	Eh
Electronic Energy	-3489.73142472	Eh
One Electron Energy	-6132.81481410	Eh
Two Electron Energy	2643.08338938	Eh
Potential Energy	-2596.72456789	Eh
Kinetic Energy	1295.79465713	Eh
Virial Ratio	2.00396301
Dispersion correction	-0.019909950	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.18726	47.33347	-0.85379
y	30.62524	-29.91092	0.71433
z	-10.72983	9.62612	-1.10370
μ [Debye]			3.98454

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.92991075	Eh
Final Single Point Energy	-1300.9498207
CPCM Dielectric	-0.02839958	Eh
Nuclear Repulsion	2188.80151397	Eh
Dispersion correction	-0.019909950	Eh

Report data

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