tolprocarb_CONF129_octanol

Title:	tolprocarb_CONF129_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399856
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_CONF129_octanol
F	-1.478905	-2.000558	-0.058758
F	-0.747693	-3.787707	-0.993777
F	-2.120277	-3.927373	0.666140
O	1.194029	-2.651240	0.584780
O	0.854233	-0.757541	1.773225
O	0.721493	3.654829	-0.554648
N	2.329824	-0.849600	0.036417
N	0.691277	1.431975	-0.970208
C	2.766734	0.534480	0.018483
C	4.298707	0.640481	0.011947
C	2.114469	1.269350	-1.156033
C	4.955528	0.024761	-1.219678
C	4.884193	0.054180	1.290308
C	1.412761	-1.346838	0.872756
C	0.113445	2.591869	-0.612556
C	-1.344584	2.527800	-0.299264
C	-1.919164	1.438177	0.350741
C	-2.147103	3.622915	-0.606384
C	-4.082000	2.522788	0.344824
C	0.083917	-3.295557	1.164155
C	-3.266711	1.440569	0.670422
C	-3.497960	3.611639	-0.299053
C	-5.543667	2.504018	0.672436
C	-1.070721	-3.252262	0.187462
H	2.412557	0.999830	0.940086
H	4.516172	1.713696	0.003849
H	2.566044	2.253309	-1.272423
H	2.286067	0.724891	-2.086876
H	4.592655	0.461304	-2.151412
H	6.033766	0.188652	-1.190482
H	4.803585	-1.055945	-1.273368
H	4.720490	-1.023417	1.353976
H	5.961150	0.223564	1.336126
H	4.442154	0.510429	2.178477
H	2.662173	-1.453097	-0.702358
H	0.111936	0.611483	-1.062985
H	-1.312679	0.594868	0.653648
H	-1.721164	4.488401	-1.097536
H	-0.217783	-2.854503	2.115406
H	0.363843	-4.334407	1.343153
H	-3.687642	0.588876	1.191592
H	-4.107374	4.469584	-0.557188
H	-5.723762	2.111253	1.673810
H	-5.982480	3.499635	0.617320
H	-6.092225	1.865395	-0.023415

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	1.339403
F2	C24	1.336553
F3	C24	1.336591
O4	C14	1.353602
O4	C20	1.408250
O5	C14	1.212464
O6	C15	1.225953
N7	H35	1.010175
N7	C14	1.337054
N7	C9	1.451513
N8	C11	1.444456
N8	H36	1.008688
N8	C15	1.344306
C9	C10	1.535650
C9	H25	1.091487
C9	C11	1.531330
C10	H26	1.095056
C10	C12	1.525590
C10	C13	1.523401
C11	H27	1.088872
C11	H28	1.091948
C12	H29	1.091043
C12	H31	1.092655
C12	H30	1.091013
C13	H32	1.091818
C13	H33	1.091158
C13	H34	1.091973
C15	C16	1.492684
C16	C18	1.391990
C16	C17	1.392813
C17	H37	1.082011
C17	C21	1.384949
C18	C22	1.385422
C18	H38	1.082460
C19	C22	1.393297
C19	C23	1.498050
C19	C21	1.393524
C20	H40	1.090692
C20	H39	1.091068
C20	C24	1.512942
C21	H41	1.083597
C22	H42	1.083554
C23	H45	1.092229
C23	H44	1.089425
C23	H43	1.090618

Solvation input


CPCM Dielectric	-0.04063458Eh
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	-1257.31837933	Eh
Nuclear Repulsion	2200.51521899	Eh
Electronic Energy	-3457.83359833	Eh
One Electron Energy	-6096.24194840	Eh
Two Electron Energy	2638.40835007	Eh
Potential Energy	-2509.51138819	Eh
Kinetic Energy	1252.19300886	Eh
Virial Ratio	2.00409312
Dispersion correction	-0.022000587	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.98473	-19.40091	0.58382
y	21.65950	-23.99112	-2.33162
z	0.91563	-1.56928	-0.65365
μ [Debye]			6.33135

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31837933	Eh
Final Single Point Energy	-1257.34037992
CPCM Dielectric	-0.04063458	Eh
Nuclear Repulsion	2200.51521899	Eh
Dispersion correction	-0.022000587	Eh

Report data

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