tolprocarb_CONF193_octanol

Title:	tolprocarb_CONF193_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399832
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_CONF193_octanol
F	-1.617046	-1.883298	-0.136104
F	-0.835392	-3.659875	-1.052869
F	-2.219308	-3.817820	0.597424
O	1.091491	-2.525154	0.526001
O	0.651353	-0.539121	1.518682
O	0.882534	3.211854	0.282615
N	2.348340	-0.796667	0.013854
N	0.751130	1.439750	-1.087437
C	2.820807	0.573080	-0.041784
C	4.354279	0.634617	-0.067452
C	2.182860	1.304780	-1.227793
C	4.980947	-0.030226	-1.290126
C	4.946568	0.064724	1.216036
C	1.306535	-1.204805	0.747684
C	0.199470	2.364164	-0.283736
C	-1.283023	2.335045	-0.100287
C	-2.116515	1.347412	-0.619375
C	-1.861590	3.348734	0.663698
C	-4.059481	2.376518	0.392546
C	-0.034365	-3.136141	1.109333
C	-3.480934	1.370023	-0.374787
C	-3.223776	3.370288	0.900602
C	-5.526855	2.381294	0.691741
C	-1.181434	-3.123001	0.122445
H	2.497752	1.065447	0.876938
H	4.600634	1.700931	-0.106098
H	2.637825	2.289314	-1.345491
H	2.366725	0.755375	-2.151383
H	4.617479	0.387039	-2.230093
H	6.063297	0.106809	-1.277337
H	4.804041	-1.108625	-1.310884
H	4.502056	0.522208	2.102188
H	4.795725	-1.014126	1.287554
H	6.021724	0.246495	1.257997
H	2.743759	-1.457958	-0.638640
H	0.183183	0.731381	-1.519379
H	-1.732761	0.540726	-1.228743
H	-1.240103	4.131330	1.077966
H	-0.343996	-2.661403	2.042002
H	0.236036	-4.170474	1.326110
H	-4.103574	0.586009	-0.788596
H	-3.644906	4.172510	1.495369
H	-6.078738	1.724503	0.020345
H	-5.714361	2.037881	1.711751
H	-5.950282	3.382845	0.610261

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	1.339205
F2	C24	1.337663
F3	C24	1.336249
O4	C14	1.355990
O4	C20	1.407527
O5	C14	1.211130
O6	C15	1.227155
N7	H35	1.009659
N7	C14	1.338074
N7	C9	1.450009
N8	C11	1.444911
N8	H36	1.005447
N8	C15	1.343430
C9	C10	1.534921
C9	H25	1.091256
C9	C11	1.532638
C10	H26	1.095084
C10	C12	1.526323
C10	C13	1.524115
C11	H28	1.090262
C11	H27	1.090941
C12	H29	1.090760
C12	H31	1.093010
C12	H30	1.091065
C13	H33	1.091689
C13	H34	1.091220
C13	H32	1.091855
C15	C16	1.494084
C16	C18	1.394983
C16	C17	1.392688
C17	C21	1.386353
C17	H37	1.081360
C18	C22	1.382801
C18	H38	1.081814
C19	C23	1.497574
C19	C22	1.394311
C19	C21	1.391599
C20	H40	1.090850
C20	C24	1.513238
C20	H39	1.091384
C21	H41	1.083327
C22	H42	1.083817
C23	H43	1.089368
C23	H44	1.092479
C23	H45	1.090428

Solvation input


CPCM Dielectric	-0.04345073Eh
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	-1257.31804629	Eh
Nuclear Repulsion	2225.85466234	Eh
Electronic Energy	-3483.17270863	Eh
One Electron Energy	-6147.91739638	Eh
Two Electron Energy	2664.74468775	Eh
Potential Energy	-2509.51117662	Eh
Kinetic Energy	1252.19313033	Eh
Virial Ratio	2.00409275
Dispersion correction	-0.022221901	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.05309	-20.49779	0.55530
y	21.02483	-23.03109	-2.00627
z	0.03389	-1.34437	-1.31048
μ [Debye]			6.25242

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31804629	Eh
Final Single Point Energy	-1257.34026819
CPCM Dielectric	-0.04345073	Eh
Nuclear Repulsion	2225.85466234	Eh
Dispersion correction	-0.022221901	Eh

Report data

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