beflubutamid_CONF42_octanol

Title:	beflubutamid_CONF42_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358260
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_CONF42_octanol
H	1.263060	-1.992870	-1.314554
C	1.191006	-1.954205	-0.235724
C	2.202396	-2.461318	0.562892
C	3.425578	-3.086853	-0.037100
C	2.060355	-2.395136	1.942845
F	3.029163	-2.886233	2.727318
C	0.945408	-1.836766	2.521283
C	-0.067220	-1.329042	1.718315
H	-0.932349	-0.899236	2.204495
C	0.053730	-1.387781	0.335053
O	-0.865745	-0.925034	-0.542163
F	3.562309	-4.366423	0.331569
F	4.544686	-2.453445	0.335035
F	3.394970	-3.068355	-1.371138
C	-2.159354	-0.572571	-0.087787
C	-3.091529	-0.599648	-1.294642
C	-3.199288	-1.974423	-1.934454
H	-2.756399	0.138867	-2.028388
H	-4.076925	-0.275447	-0.954406
H	-3.529042	-2.723631	-1.212471
H	-2.252161	-2.308829	-2.357257
H	-3.928487	-1.956808	-2.744806
C	-2.207124	0.810975	0.558422
H	-2.516428	-1.295704	0.654936
O	-3.116828	1.081939	1.331519
N	-1.249614	1.665944	0.185677
H	-4.378497	4.867246	-2.246049
C	-3.351684	4.880195	-1.902968
C	-2.945642	4.001720	-0.910269
H	-3.663374	3.312503	-0.480403
C	-1.627910	4.007662	-0.454532
C	-0.728719	4.908681	-1.013176
H	0.299212	4.922099	-0.669525
C	-1.133824	5.792257	-2.006623
H	-0.421012	6.487800	-2.431320
C	-2.445536	5.778402	-2.455268
H	-2.763625	6.464130	-3.230187
H	0.857737	-1.793196	3.598969
C	-1.181506	3.045825	0.617460
H	-0.576127	1.369055	-0.504694
H	-0.153959	3.266599	0.909659
H	-1.795687	3.155203	1.510595

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	1.081925
C2	C3	1.384869
C2	C10	1.392846
C3	C5	1.388822
C3	C4	1.499153
C4	F13	1.338691
C4	F14	1.334517
C4	F12	1.338623
C5	C7	1.374582
C5	F6	1.339837
C7	H38	1.082124
C7	C8	1.388509
C8	C10	1.389782
C8	H9	1.081458
C10	O11	1.352434
O11	C15	1.415667
C15	C23	1.527766
C15	H24	1.096385
C15	C16	1.525183
C16	H18	1.093663
C16	C17	1.520190
C16	H19	1.091729
C17	H20	1.091471
C17	H22	1.090281
C17	H21	1.089789
C23	O25	1.224198
C23	N26	1.336689
N26	C39	1.447462
N26	H40	1.009128
H27	C28	1.082690
C28	C29	1.386376
C28	C36	1.390293
C29	H30	1.083948
C29	C31	1.394327
C31	C39	1.507837
C31	C32	1.390131
C32	C34	1.389875
C32	H33	1.083936
C34	H35	1.082704
C34	C36	1.386385
C36	H37	1.082545
C39	H42	1.089437
C39	H41	1.090859

Solvation input


CPCM Dielectric	-0.02841338Eh
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	-1300.93133578	Eh
Nuclear Repulsion	2176.44676084	Eh
Electronic Energy	-3477.37809662	Eh
One Electron Energy	-6108.00016970	Eh
Two Electron Energy	2630.62207309	Eh
Potential Energy	-2596.70616929	Eh
Kinetic Energy	1295.77483351	Eh
Virial Ratio	2.00397947
Dispersion correction	-0.019367353	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.63974	42.11448	-0.52526
y	31.58762	-30.61576	0.97187
z	-12.22749	11.35301	-0.87448
μ [Debye]			3.58126

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.93133578	Eh
Final Single Point Energy	-1300.95070313
CPCM Dielectric	-0.02841338	Eh
Nuclear Repulsion	2176.44676084	Eh
Dispersion correction	-0.019367353	Eh

Report data

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