beflubutamid_CONF18_octanol

Title:	beflubutamid_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358279
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_CONF18_octanol
H	-0.335208	-1.732069	1.004149
C	0.193882	-1.431211	0.112299
C	1.544334	-1.116703	0.206788
C	2.245643	-1.185056	1.527580
C	2.233500	-0.747898	-0.934138
F	3.531903	-0.430613	-0.847749
C	1.608788	-0.696554	-2.163401
C	0.263950	-1.004778	-2.252516
H	-0.237807	-0.954883	-3.210385
C	-0.452283	-1.366469	-1.114873
O	-1.769138	-1.639885	-1.284549
F	1.416751	-1.536393	2.512232
F	2.784049	-0.009887	1.874394
F	3.238829	-2.082502	1.515707
C	-2.623811	-1.569089	-0.150901
C	-4.027133	-1.921213	-0.623027
C	-5.045605	-1.908393	0.506559
H	-3.986705	-2.918914	-1.066247
H	-4.335165	-1.233562	-1.414925
H	-5.210529	-0.907304	0.906696
H	-4.737910	-2.552134	1.332337
H	-6.007446	-2.273137	0.146801
C	-2.557162	-0.177006	0.487658
H	-2.321739	-2.294557	0.612269
O	-2.515295	-0.043916	1.702363
N	-2.579017	0.839617	-0.384413
H	1.258231	3.287687	-2.856322
C	0.939486	3.064104	-1.846001
C	-0.401456	2.826811	-1.581495
H	-1.123200	2.870089	-2.389833
C	-0.831045	2.535214	-0.288591
C	0.108487	2.488306	0.737176
H	-0.210319	2.261824	1.747904
C	1.450708	2.735129	0.476622
H	2.169063	2.712663	1.285646
C	1.870017	3.019002	-0.815744
H	2.916239	3.209309	-1.018931
H	2.166887	-0.405523	-3.043606
C	-2.282348	2.215048	-0.032860
H	-2.571361	0.621421	-1.370369
H	-2.542335	2.376938	1.011480
H	-2.925816	2.863645	-0.628658

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	1.079745
C2	C3	1.389807
C2	C10	1.388406
C3	C4	1.496996
C3	C5	1.382996
C4	F14	1.338644
C4	F12	1.334181
C4	F13	1.338351
C5	C7	1.379851
C5	F6	1.339397
C7	H38	1.082097
C7	C8	1.382582
C8	H9	1.082480
C8	C10	1.392136
C10	O11	1.355601
O11	C15	1.421491
C15	H24	1.095436
C15	C16	1.521909
C15	C23	1.533002
C16	H18	1.092468
C16	H19	1.093092
C16	C17	1.520991
C17	H20	1.090637
C17	H21	1.091324
C17	H22	1.089772
C23	O25	1.222691
C23	N26	1.339592
N26	H40	1.009840
N26	C39	1.450315
H27	C28	1.082745
C28	C36	1.389011
C28	C29	1.387226
C29	C31	1.393261
C29	H30	1.084526
C31	C39	1.508040
C31	C32	1.391804
C32	C34	1.389377
C32	H33	1.083745
C34	H35	1.082155
C34	C36	1.388025
C36	H37	1.082627
C39	H41	1.088323
C39	H42	1.090736

Solvation input


CPCM Dielectric	-0.03088013Eh
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	-1300.92748903	Eh
Nuclear Repulsion	2397.36570180	Eh
Electronic Energy	-3698.29319084	Eh
One Electron Energy	-6551.15097173	Eh
Two Electron Energy	2852.85778089	Eh
Potential Energy	-2596.72554099	Eh
Kinetic Energy	1295.79805196	Eh
Virial Ratio	2.00395852
Dispersion correction	-0.025338549	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.76260	35.25108	-1.51152
y	8.99478	-8.69381	0.30096
z	-12.91297	10.25833	-2.65465
μ [Debye]			7.80230

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.92748903	Eh
Final Single Point Energy	-1300.95282758
CPCM Dielectric	-0.03088013	Eh
Nuclear Repulsion	2397.3657018	Eh
Dispersion correction	-0.025338549	Eh

Report data

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