tolprocarb_CONF139_octanol

Title:	tolprocarb_CONF139_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399850
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_CONF139_octanol
F	-1.285427	-3.466484	-1.364859
F	-2.742512	-2.906420	0.123340
F	-1.534315	-1.400577	-0.841669
O	0.768480	-2.408839	0.245235
O	0.842214	-0.559870	1.545198
O	0.999545	2.809337	0.853276
N	2.325976	-0.896842	-0.149685
N	1.027600	1.469907	-0.963826
C	3.050165	0.355978	-0.049926
C	4.548734	0.109754	-0.266850
C	2.466502	1.373561	-1.044979
C	5.100534	-0.848470	0.783487
C	5.336799	1.416036	-0.249322
C	1.277138	-1.209459	0.619102
C	0.402688	2.118824	0.036713
C	-1.074595	1.928468	0.109155
C	-1.871847	1.755820	-1.019569
C	-1.674910	1.904865	1.364914
C	-3.838324	1.488755	0.364406
C	-0.487538	-2.786234	0.760901
C	-3.235359	1.547158	-0.890236
C	-3.035435	1.677572	1.487866
C	-5.302346	1.200949	0.500134
C	-1.516852	-2.639863	-0.338522
H	2.911662	0.737596	0.963947
H	4.674369	-0.349000	-1.256192
H	2.900600	2.357557	-0.875466
H	2.720589	1.080105	-2.065400
H	6.161375	-1.037700	0.611411
H	5.000037	-0.428842	1.787483
H	4.593511	-1.813598	0.775652
H	5.162012	1.971615	0.675301
H	6.407073	1.213391	-0.311091
H	5.089886	2.071023	-1.084874
H	2.548681	-1.507267	-0.923561
H	0.496721	0.801645	-1.499511
H	-1.440950	1.799869	-2.012724
H	-1.075495	2.047286	2.254849
H	-0.785769	-2.185841	1.621544
H	-0.434221	-3.830099	1.073525
H	-3.839426	1.423884	-1.781341
H	-3.480220	1.643933	2.475391
H	-5.700370	1.571430	1.444405
H	-5.878351	1.648842	-0.309692
H	-5.489295	0.124894	0.469434

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	1.337994
F2	C24	1.336642
F3	C24	1.337644
O4	C14	1.355368
O4	C20	1.409227
O5	C14	1.211932
O6	C15	1.224672
N7	C9	1.450503
N7	H35	1.010495
N7	C14	1.337469
N8	H36	1.007653
N8	C11	1.444406
N8	C15	1.346360
C9	H25	1.092133
C9	C11	1.538268
C9	C10	1.534077
C10	H26	1.097742
C10	C12	1.525085
C10	C13	1.525689
C11	H28	1.091758
C11	H27	1.088772
C12	H29	1.091239
C12	H31	1.090232
C12	H30	1.092792
C13	H33	1.091039
C13	H32	1.092770
C13	H34	1.090010
C15	C16	1.491257
C16	C18	1.392073
C16	C17	1.392636
C17	C21	1.385436
C17	H37	1.083499
C18	C22	1.384849
C18	H38	1.082389
C19	C21	1.393235
C19	C23	1.498204
C19	C22	1.393716
C20	H39	1.090926
C20	H40	1.090977
C20	C24	1.513157
C21	H41	1.083587
C22	H42	1.083592
C23	H45	1.092606
C23	H44	1.090050
C23	H43	1.089645

Solvation input


CPCM Dielectric	-0.04384184Eh
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	-1257.31773285	Eh
Nuclear Repulsion	2284.53045182	Eh
Electronic Energy	-3541.84818467	Eh
One Electron Energy	-6265.37788820	Eh
Two Electron Energy	2723.52970353	Eh
Potential Energy	-2509.51550324	Eh
Kinetic Energy	1252.19777039	Eh
Virial Ratio	2.00408878
Dispersion correction	-0.023922403	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.21273	-23.72892	0.48381
y	16.94485	-18.94373	-1.99888
z	3.12524	-5.01567	-1.89043
μ [Debye]			7.10036

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31773285	Eh
Final Single Point Energy	-1257.34165525
CPCM Dielectric	-0.04384184	Eh
Nuclear Repulsion	2284.53045182	Eh
Dispersion correction	-0.023922403	Eh

Report data

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