tolprocarb_CONF166_octanol

Title:	tolprocarb_CONF166_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399839
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_CONF166_octanol
F	-1.039547	-3.469116	-0.981405
F	-2.491512	-3.167312	0.584755
F	-1.510741	-1.474587	-0.333351
O	0.968585	-2.372177	0.573559
O	0.861968	-0.390834	1.661036
O	0.876363	2.918219	0.646138
N	2.400905	-0.789892	0.026265
N	0.972144	1.438408	-1.056295
C	3.018604	0.519770	-0.000272
C	4.547078	0.416980	-0.095287
C	2.413903	1.380754	-1.118694
C	5.043392	-0.335781	-1.326875
C	5.123778	-0.195959	1.175495
C	1.366765	-1.099662	0.817875
C	0.312427	2.152651	-0.125878
C	-1.163905	1.947198	-0.076262
C	-1.929055	1.683726	-1.209991
C	-1.800158	2.027830	1.159173
C	-3.939532	1.559284	0.131101
C	-0.240273	-2.815129	1.145376
C	-3.298282	1.499480	-1.104526
C	-3.166586	1.826701	1.259467
C	-5.413845	1.318462	0.244460
C	-1.326884	-2.730179	0.097580
H	2.789356	1.001983	0.950842
H	4.908863	1.448217	-0.166298
H	2.829381	2.387613	-1.062855
H	2.675353	0.981158	-2.098357
H	4.664874	0.081407	-2.260869
H	6.132147	-0.292233	-1.377665
H	4.774519	-1.394568	-1.299122
H	6.214443	-0.205918	1.142491
H	4.826684	0.366932	2.062417
H	4.791924	-1.227425	1.310499
H	2.660225	-1.456403	-0.686338
H	0.467641	0.718467	-1.548544
H	-1.470631	1.644132	-2.190881
H	-1.224101	2.239401	2.050852
H	-0.529178	-2.239439	2.025989
H	-0.108309	-3.855615	1.444858
H	-3.877730	1.309584	-2.000307
H	-3.640714	1.881621	2.232318
H	-5.629502	0.250280	0.317693
H	-5.831294	1.794285	1.131416
H	-5.951027	1.695029	-0.625987

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	1.338954
F2	C24	1.335958
F3	C24	1.340155
O4	C14	1.355556
O4	C20	1.408730
O5	C14	1.211684
O6	C15	1.224797
N7	H35	1.009597
N7	C14	1.338674
N7	C9	1.448265
N8	H36	1.007545
N8	C11	1.444260
N8	C15	1.345751
C9	C10	1.534870
C9	H25	1.090735
C9	C11	1.535521
C10	H26	1.095162
C10	C12	1.526364
C10	C13	1.524193
C11	H28	1.089850
C11	H27	1.090644
C12	H29	1.090718
C12	H31	1.092746
C12	H30	1.090809
C13	H34	1.091914
C13	H32	1.091210
C13	H33	1.091669
C15	C16	1.491385
C16	C17	1.392915
C16	C18	1.391984
C17	H37	1.083451
C17	C21	1.385587
C18	H38	1.082449
C18	C22	1.384788
C19	C22	1.393617
C19	C23	1.498147
C19	C21	1.393396
C20	H39	1.091038
C20	H40	1.090741
C20	C24	1.511892
C21	H41	1.083625
C22	H42	1.083629
C23	H43	1.092192
C23	H44	1.089661
C23	H45	1.089975

Solvation input


CPCM Dielectric	-0.04432539Eh
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	-1257.31842778	Eh
Nuclear Repulsion	2278.13419246	Eh
Electronic Energy	-3535.45262023	Eh
One Electron Energy	-6252.69172863	Eh
Two Electron Energy	2717.23910839	Eh
Potential Energy	-2509.51386967	Eh
Kinetic Energy	1252.19544189	Eh
Virial Ratio	2.00409120
Dispersion correction	-0.023566179	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.55969	-21.94327	0.61642
y	15.45221	-17.52548	-2.07327
z	-1.30736	-0.43267	-1.74004
μ [Debye]			7.05601

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31842778	Eh
Final Single Point Energy	-1257.34199396
CPCM Dielectric	-0.04432539	Eh
Nuclear Repulsion	2278.13419246	Eh
Dispersion correction	-0.023566179	Eh

Report data

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