beflubutamid_CONF16_octanol

Title:	beflubutamid_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358281
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_CONF16_octanol
H	0.393794	-2.138278	-1.157076
C	0.497084	-1.590973	-0.229415
C	1.738894	-1.156911	0.204166
C	2.978387	-1.450740	-0.583674
C	1.821984	-0.443061	1.392307
F	3.013699	-0.001329	1.816301
C	0.702528	-0.175351	2.143128
C	-0.539445	-0.616598	1.710052
H	-1.398650	-0.391595	2.326343
C	-0.647148	-1.319426	0.515643
O	-1.810186	-1.771887	-0.010697
F	2.708018	-2.088976	-1.724032
F	3.826419	-2.225182	0.104494
F	3.645072	-0.336699	-0.910204
C	-3.036686	-1.313043	0.533498
C	-4.165079	-2.078953	-0.147766
C	-4.276974	-1.891025	-1.653038
H	-5.096381	-1.777567	0.336633
H	-4.030406	-3.137496	0.087767
H	-3.351914	-2.144676	-2.171842
H	-4.546930	-0.869596	-1.922193
H	-5.055475	-2.543289	-2.049366
C	-3.192156	0.204095	0.386160
H	-3.085433	-1.532798	1.605627
O	-3.839307	0.833743	1.210694
N	-2.600452	0.745007	-0.685784
H	2.085144	2.078503	-2.183637
C	1.372034	2.349705	-1.415762
C	0.017151	2.145927	-1.629830
H	-0.318288	1.714357	-2.566612
C	-0.917114	2.486413	-0.653579
C	-0.469921	3.047464	0.537972
H	-1.184993	3.315760	1.306891
C	0.886059	3.264119	0.750449
H	1.220928	3.705640	1.680590
C	1.810579	2.908241	-0.221489
H	2.867572	3.071148	-0.053967
H	0.790827	0.381247	3.066673
C	-2.374657	2.166216	-0.869490
H	-2.096628	0.133896	-1.311459
H	-3.005059	2.714442	-0.172435
H	-2.685343	2.446574	-1.877452

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	1.082020
C2	C3	1.385097
C2	C10	1.392162
C3	C5	1.388584
C3	C4	1.497788
C4	F13	1.338840
C4	F12	1.334489
C4	F14	1.338723
C5	F6	1.339807
C5	C7	1.374257
C7	C8	1.387354
C7	H38	1.081912
C8	H9	1.081052
C8	C10	1.390029
C10	O11	1.354405
O11	C15	1.418093
C15	H24	1.095504
C15	C16	1.524470
C15	C23	1.532184
C16	H19	1.092761
C16	C17	1.521079
C16	H18	1.092154
C17	H21	1.090247
C17	H22	1.090224
C17	H20	1.090519
C23	O25	1.222750
C23	N26	1.338568
N26	C39	1.450712
N26	H40	1.009339
H27	C28	1.082455
C28	C36	1.389450
C28	C29	1.386744
C29	H30	1.084589
C29	C31	1.393502
C31	C39	1.507838
C31	C32	1.390882
C32	C34	1.389521
C32	H33	1.083765
C34	C36	1.387822
C34	H35	1.082700
C36	H37	1.082514
C39	H41	1.088046
C39	H42	1.091382

Solvation input


CPCM Dielectric	-0.02907012Eh
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	-1300.92737042	Eh
Nuclear Repulsion	2378.40773587	Eh
Electronic Energy	-3679.33510629	Eh
One Electron Energy	-6512.46057682	Eh
Two Electron Energy	2833.12547053	Eh
Potential Energy	-2596.71921840	Eh
Kinetic Energy	1295.79184798	Eh
Virial Ratio	2.00396323
Dispersion correction	-0.025428061	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.10871	38.18549	-0.92322
y	9.34044	-9.59988	-0.25944
z	-4.07431	3.28454	-0.78977
μ [Debye]			3.15775

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.92737042	Eh
Final Single Point Energy	-1300.95279848
CPCM Dielectric	-0.02907012	Eh
Nuclear Repulsion	2378.40773587	Eh
Dispersion correction	-0.025428061	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License