beflubutamid_CONF79_octanol

Title:	beflubutamid_CONF79_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358242
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_CONF79_octanol
H	-0.349484	-0.129600	1.107380
C	0.042971	-1.054827	0.711405
C	1.424480	-1.217358	0.632656
C	2.350824	-0.134341	1.099335
C	1.935496	-2.406418	0.144750
F	3.261912	-2.585209	0.083192
C	1.104696	-3.423111	-0.281400
C	-0.263497	-3.255682	-0.206227
H	-0.923417	-4.046480	-0.539367
C	-0.805143	-2.074728	0.297584
O	-2.152313	-2.025150	0.361934
F	3.250628	0.195081	0.166230
F	3.041438	-0.503262	2.186660
F	1.694709	0.983647	1.420342
C	-2.800849	-0.802057	0.640173
C	-4.290914	-1.093624	0.758028
C	-4.629567	-2.015249	1.918728
H	-4.648980	-1.515420	-0.185079
H	-4.804804	-0.138283	0.888222
H	-4.301111	-1.592812	2.870358
H	-4.170702	-2.998613	1.811028
H	-5.708005	-2.165289	1.980827
C	-2.550534	0.173499	-0.511675
H	-2.447039	-0.383628	1.591627
O	-2.498031	-0.228900	-1.663670
N	-2.445419	1.457950	-0.151637
H	1.758904	4.833841	-0.010450
C	1.306947	4.019999	-0.563332
C	-0.065788	3.816488	-0.495325
H	-0.676452	4.475144	0.112006
C	-0.666319	2.778441	-1.200566
C	0.133402	1.946370	-1.983428
H	-0.317447	1.138275	-2.546008
C	1.504151	2.145588	-2.050018
H	2.111967	1.494195	-2.665114
C	2.095386	3.183212	-1.339521
H	3.165202	3.339367	-1.394757
H	1.526887	-4.339909	-0.671659
C	-2.149010	2.531345	-1.081337
H	-2.391897	1.677531	0.832093
H	-2.654343	3.429647	-0.726262
H	-2.581962	2.282854	-2.049757

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	1.080214
C2	C3	1.393264
C2	C10	1.389512
C3	C4	1.499609
C3	C5	1.383132
C4	F14	1.335451
C4	F12	1.337479
C4	F13	1.339898
C5	F6	1.339826
C5	C7	1.380397
C7	H38	1.082158
C7	C8	1.380448
C8	C10	1.393506
C8	H9	1.082515
C10	O11	1.349617
O11	C15	1.412081
C15	H24	1.097966
C15	C16	1.522890
C15	C23	1.530072
C16	C17	1.520297
C16	H18	1.093423
C16	H19	1.092570
C17	H20	1.091758
C17	H22	1.090595
C17	H21	1.090487
C23	N26	1.338092
C23	O25	1.221382
N26	H40	1.009359
N26	C39	1.450647
H27	C28	1.082720
C28	C29	1.389404
C28	C36	1.387198
C29	H30	1.084246
C29	C31	1.391238
C31	C39	1.507861
C31	C32	1.394550
C32	C34	1.386750
C32	H33	1.082949
C34	H35	1.082634
C34	C36	1.389614
C36	H37	1.082563
C39	H41	1.090131
C39	H42	1.089510

Solvation input


CPCM Dielectric	-0.03628320Eh
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	-1300.92909547	Eh
Nuclear Repulsion	2347.29078510	Eh
Electronic Energy	-3648.21988057	Eh
One Electron Energy	-6451.29190725	Eh
Two Electron Energy	2803.07202668	Eh
Potential Energy	-2596.71452016	Eh
Kinetic Energy	1295.78542469	Eh
Virial Ratio	2.00396954
Dispersion correction	-0.022558028	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.27318	34.58472	-1.68846
y	7.08706	-6.13268	0.95438
z	-3.50898	5.00512	1.49614
μ [Debye]			6.22619

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.92909547	Eh
Final Single Point Energy	-1300.9516535
CPCM Dielectric	-0.0362832	Eh
Nuclear Repulsion	2347.2907851	Eh
Dispersion correction	-0.022558028	Eh

Report data

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