tolprocarb_CONF411_octanol

Title:	tolprocarb_CONF411_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399792
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H21F3N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
tolprocarb_CONF411_octanol
F	1.003650	-4.574995	-0.684828
F	-0.695350	-5.587829	0.186748
F	-0.983019	-4.128569	-1.375342
O	0.054972	-2.123562	0.210706
O	1.831900	-2.000635	1.605922
O	-0.732785	0.676114	1.690211
N	1.555414	-0.542298	-0.117322
N	0.849508	2.103173	0.927341
C	2.559758	0.426690	0.281411
C	3.061134	1.162190	-0.970639
C	1.998574	1.349604	1.371405
C	3.673493	0.182918	-1.967321
C	4.072899	2.247396	-0.618064
C	1.210153	-1.581279	0.653732
C	-0.422579	1.698406	1.089160
C	-1.467106	2.570492	0.473660
C	-1.322849	3.947929	0.329533
C	-2.647567	1.973326	0.035612
C	-3.502317	4.110260	-0.711156
C	-0.386231	-3.338028	0.771422
C	-2.330851	4.704071	-0.249656
C	-3.641255	2.731006	-0.558292
C	-4.595194	4.925610	-1.332192
C	-0.263077	-4.412684	-0.283275
H	3.406511	-0.111938	0.716818
H	2.201028	1.643479	-1.453621
H	1.720967	0.757969	2.242524
H	2.766886	2.045708	1.707595
H	4.531106	-0.335553	-1.531650
H	2.963385	-0.573738	-2.300903
H	4.024578	0.710809	-2.855430
H	4.910107	1.841237	-0.045367
H	4.483199	2.690779	-1.526466
H	3.637838	3.062003	-0.037998
H	0.903467	-0.259026	-0.836120
H	1.027903	2.900982	0.337991
H	-0.434346	4.455456	0.685827
H	-2.784451	0.904744	0.140935
H	-1.433906	-3.226947	1.057017
H	0.181461	-3.625543	1.657711
H	-2.200540	5.775583	-0.343133
H	-4.541537	2.241807	-0.911251
H	-4.232280	5.895980	-1.669263
H	-5.037739	4.414851	-2.187842
H	-5.400815	5.108200	-0.617595

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C24	1.338726
F2	C24	1.337441
F3	C24	1.338525
O4	C20	1.408542
O4	C14	1.350846
O5	C14	1.212062
O6	C15	1.225794
N7	C14	1.339108
N7	C9	1.451424
N7	H35	1.010915
N8	C11	1.444095
N8	H36	1.007798
N8	C15	1.344703
C9	H25	1.093933
C9	C11	1.534531
C9	C10	1.536219
C10	C13	1.525008
C10	H26	1.097585
C10	C12	1.525560
C11	H27	1.089011
C11	H28	1.089903
C12	H31	1.091177
C12	H29	1.092759
C12	H30	1.089981
C13	H34	1.090568
C13	H33	1.090930
C13	H32	1.092641
C15	C16	1.493456
C16	C17	1.392449
C16	C18	1.393550
C17	H37	1.083497
C17	C21	1.386823
C18	H38	1.082450
C18	C22	1.383552
C19	C22	1.394637
C19	C23	1.498286
C19	C21	1.392094
C20	H40	1.091076
C20	H39	1.091571
C20	C24	1.510774
C21	H41	1.083447
C22	H42	1.083699
C23	H43	1.089468
C23	H45	1.092251
C23	H44	1.090348

Solvation input


CPCM Dielectric	-0.04242126Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1257.31845798	Eh
Nuclear Repulsion	2166.95979765	Eh
Electronic Energy	-3424.27825563	Eh
One Electron Energy	-6029.80746741	Eh
Two Electron Energy	2605.52921178	Eh
Potential Energy	-2509.50300227	Eh
Kinetic Energy	1252.18454429	Eh
Virial Ratio	2.00409997
Dispersion correction	-0.021408480	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.58771	-10.47492	0.11280
y	47.05394	-43.68229	3.37165
z	-5.68369	4.11303	-1.57066
μ [Debye]			9.45866

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31845798	Eh
Final Single Point Energy	-1257.33986646
CPCM Dielectric	-0.04242126	Eh
Nuclear Repulsion	2166.95979765	Eh
Dispersion correction	-0.021408480	Eh

Report data

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