beflubutamid_CONF7_octanol

Title:	beflubutamid_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358245
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_CONF7_octanol
H	0.247255	-2.188469	-1.506007
C	0.420481	-1.666568	-0.574204
C	1.703179	-1.308993	-0.188738
C	2.885089	-1.624709	-1.055718
C	1.873864	-0.628139	1.009325
F	3.102382	-0.260165	1.393669
C	0.803114	-0.307675	1.809738
C	-0.478472	-0.664458	1.419744
H	-1.300183	-0.399894	2.070333
C	-0.674209	-1.342727	0.222287
O	-1.886386	-1.712775	-0.258795
F	3.725593	-2.483453	-0.467026
F	3.597528	-0.530654	-1.354532
F	2.519904	-2.172738	-2.217524
C	-3.046466	-1.081817	0.261802
C	-4.256240	-1.675217	-0.445556
C	-4.456389	-3.151948	-0.148916
H	-4.168878	-1.509177	-1.522388
H	-5.132190	-1.113496	-0.114594
H	-5.372848	-3.510884	-0.616955
H	-4.542606	-3.332322	0.923869
H	-3.637187	-3.762679	-0.526529
C	-2.990275	0.435255	0.069491
H	-3.140917	-1.270103	1.337452
O	-3.467288	1.184630	0.909064
N	-2.428644	0.854112	-1.072471
H	2.574464	2.116984	-0.946462
C	1.639575	2.438409	-0.506371
C	0.443393	2.172257	-1.154745
H	0.452951	1.642997	-2.100817
C	-0.769817	2.585640	-0.608396
C	-0.762271	3.265514	0.605082
H	-1.696528	3.594566	1.043512
C	0.434816	3.532214	1.257823
H	0.426269	4.064095	2.200427
C	1.637954	3.118956	0.704579
H	2.571535	3.327724	1.210865
H	0.962129	0.228069	2.736213
C	-2.064848	2.239469	-1.300702
H	-2.020909	0.169601	-1.691118
H	-2.872590	2.887566	-0.963658
H	-1.971673	2.379028	-2.377471

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	1.081963
C2	C10	1.391983
C2	C3	1.386275
C3	C5	1.388543
C3	C4	1.499414
C4	F12	1.338076
C4	F14	1.335473
C4	F13	1.339334
C5	F6	1.338799
C5	C7	1.374723
C7	C8	1.386309
C7	H38	1.081972
C8	C10	1.390059
C8	H9	1.080958
C10	O11	1.355636
O11	C15	1.419477
C15	H24	1.096082
C15	C16	1.521852
C15	C23	1.530245
C16	C17	1.519470
C16	H18	1.093055
C16	H19	1.091950
C17	H21	1.091254
C17	H20	1.089859
C17	H22	1.089347
C23	O25	1.222288
C23	N26	1.339757
N26	C39	1.450397
N26	H40	1.008726
H27	C28	1.082133
C28	C36	1.389081
C28	C29	1.386390
C29	H30	1.084094
C29	C31	1.393292
C31	C32	1.390976
C31	C39	1.508717
C32	H33	1.083205
C32	C34	1.389322
C34	C36	1.387228
C34	H35	1.082346
C36	H37	1.082351
C39	H42	1.089766
C39	H41	1.089071

Solvation input


CPCM Dielectric	-0.02906279Eh
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	-1300.92886358	Eh
Nuclear Repulsion	2372.47431752	Eh
Electronic Energy	-3673.40318110	Eh
One Electron Energy	-6500.73786521	Eh
Two Electron Energy	2827.33468411	Eh
Potential Energy	-2596.73161192	Eh
Kinetic Energy	1295.80274833	Eh
Virial Ratio	2.00395594
Dispersion correction	-0.025405155	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.12727	38.02122	-1.10605
y	8.87100	-9.20240	-0.33140
z	3.01783	-3.77656	-0.75874
μ [Debye]			3.51178

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.92886358	Eh
Final Single Point Energy	-1300.95426874
CPCM Dielectric	-0.02906279	Eh
Nuclear Repulsion	2372.47431752	Eh
Dispersion correction	-0.025405155	Eh

Report data

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