tolprocarb_CONF395_octanol

Title:	tolprocarb_CONF395_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399796
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_CONF395_octanol
F	-0.792675	-5.534821	0.775431
F	0.645584	-5.189737	-0.794041
F	0.998766	-4.394356	1.167496
O	0.156826	-2.442844	-0.712377
O	0.410393	-1.301031	1.224571
O	0.807916	3.626988	0.621275
N	1.487808	-0.691094	-0.688947
N	0.537876	2.021392	-0.940650
C	2.261376	0.425053	-0.177291
C	3.762517	0.094897	-0.151972
C	1.933012	1.660190	-1.019515
C	4.025329	-1.176424	0.648748
C	4.575854	1.249364	0.428094
C	0.676913	-1.454642	0.052995
C	0.071687	2.960968	-0.098543
C	-1.408554	3.166164	-0.070106
C	-2.272504	2.729745	-1.074927
C	-1.950182	3.848266	1.015823
C	-4.184120	3.617369	0.115738
C	-0.715981	-3.373462	-0.116041
C	-3.635573	2.952007	-0.980229
C	-3.315587	4.064666	1.107357
C	-5.662648	3.834077	0.217687
C	0.044468	-4.626769	0.260469
H	1.933295	0.610699	0.848269
H	4.090708	-0.073187	-1.185531
H	2.527307	2.510812	-0.697400
H	2.188324	1.470345	-2.065547
H	3.523028	-2.048979	0.229826
H	5.093164	-1.400779	0.667320
H	3.695679	-1.065969	1.684668
H	4.209615	1.531779	1.418231
H	5.622160	0.959962	0.537601
H	4.559145	2.140732	-0.199048
H	1.664641	-0.975665	-1.642667
H	-0.115616	1.418035	-1.413590
H	-1.899320	2.228229	-1.959274
H	-1.304199	4.211544	1.804391
H	-1.472450	-3.629354	-0.859196
H	-1.222689	-2.974125	0.764082
H	-4.284206	2.604965	-1.776294
H	-3.710927	4.592324	1.967155
H	-6.061874	4.291570	-0.688889
H	-6.190016	2.887913	0.355412
H	-5.917435	4.478737	1.058063

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	1.338115
F2	C24	1.338008
F3	C24	1.336936
O4	C20	1.408353
O4	C14	1.353820
O5	C14	1.211288
O6	C15	1.226276
N7	C9	1.451201
N7	C14	1.338295
N7	H35	1.010857
N8	C11	1.443292
N8	H36	1.007355
N8	C15	1.345095
C9	C11	1.530597
C9	H25	1.092646
C9	C10	1.537227
C10	H26	1.097363
C10	C12	1.525280
C10	C13	1.526692
C11	H28	1.093347
C11	H27	1.086509
C12	H31	1.092703
C12	H30	1.091307
C12	H29	1.090483
C13	H32	1.092822
C13	H33	1.091101
C13	H34	1.090011
C15	C16	1.494666
C16	C18	1.392072
C16	C17	1.395183
C17	C21	1.384314
C17	H37	1.082984
C18	C22	1.385474
C18	H38	1.082176
C19	C21	1.394544
C19	C23	1.497799
C19	C22	1.392025
C20	C24	1.513546
C20	H40	1.091256
C20	H39	1.090874
C21	H41	1.083920
C22	H42	1.083499
C23	H43	1.091128
C23	H45	1.089374
C23	H44	1.091930

Solvation input


CPCM Dielectric	-0.04421312Eh
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	-1257.31929570	Eh
Nuclear Repulsion	2128.07326626	Eh
Electronic Energy	-3385.39256196	Eh
One Electron Energy	-5951.61819040	Eh
Two Electron Energy	2566.22562844	Eh
Potential Energy	-2509.49440995	Eh
Kinetic Energy	1252.17511425	Eh
Virial Ratio	2.00410820
Dispersion correction	-0.020308500	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.54892	-6.65284	-1.10392
y	36.63877	-37.08736	-0.44859
z	-3.01405	0.27894	-2.73511
μ [Debye]			7.58321

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.3192957	Eh
Final Single Point Energy	-1257.3396042
CPCM Dielectric	-0.04421312	Eh
Nuclear Repulsion	2128.07326626	Eh
Dispersion correction	-0.020308500	Eh

Report data

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