tolprocarb_CONF109_octanol

Title:	tolprocarb_CONF109_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399867
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_CONF109_octanol
F	0.726124	-6.153032	0.037515
F	-0.814777	-4.684175	-0.311574
F	1.170014	-4.344388	-1.054725
O	0.600482	-2.793545	1.201967
O	2.778006	-2.352651	0.776633
O	-1.104832	0.984474	1.183245
N	1.173168	-0.740078	0.646022
N	0.574545	2.423584	0.746999
C	2.034725	0.389712	0.346105
C	2.058804	0.724257	-1.153725
C	1.656265	1.588965	1.230851
C	2.453692	-0.483463	-1.997519
C	3.007843	1.885821	-1.436079
C	1.627162	-1.976644	0.855857
C	-0.717283	2.071085	0.757507
C	-1.688504	3.071352	0.229067
C	-2.996069	3.046162	0.710627
C	-1.355332	4.001085	-0.752412
C	-3.609887	4.880833	-0.742416
C	0.853082	-4.175549	1.289039
C	-3.935710	3.945748	0.239808
C	-2.306234	4.889682	-1.230612
C	-4.646090	5.821308	-1.277618
C	0.481625	-4.839363	-0.019404
H	3.048042	0.109216	0.646811
H	1.047824	1.023719	-1.452379
H	1.433115	1.231896	2.239168
H	2.522722	2.240360	1.320506
H	2.464879	-0.214338	-3.055251
H	3.452533	-0.844298	-1.742064
H	1.755564	-1.313863	-1.890027
H	3.063228	2.082095	-2.508061
H	2.699270	2.818228	-0.960899
H	4.021142	1.659972	-1.093118
H	0.191569	-0.542596	0.799048
H	0.819127	3.354559	0.451305
H	-3.280452	2.327424	1.468356
H	-0.360444	4.030119	-1.180396
H	0.220018	-4.575719	2.081430
H	1.891332	-4.402361	1.535494
H	-4.942321	3.918626	0.640391
H	-2.027412	5.597980	-2.001564
H	-4.194885	6.679099	-1.775214
H	-5.284720	5.319787	-2.008329
H	-5.297687	6.192813	-0.486455

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	1.337440
F2	C24	1.337948
F3	C24	1.338196
O4	C14	1.356905
O4	C20	1.407595
O5	C14	1.213301
O6	C15	1.229703
N7	C9	1.452121
N7	C14	1.333880
N7	H35	1.012893
N8	C15	1.339099
N8	C11	1.449421
N8	H36	1.006961
C9	C11	1.537600
C9	C10	1.536877
C9	H25	1.093578
C10	C13	1.526312
C10	H26	1.095880
C10	C12	1.525291
C11	H28	1.087705
C11	H27	1.092702
C12	H29	1.091490
C12	H30	1.092311
C12	H31	1.090184
C13	H33	1.091053
C13	H32	1.091209
C13	H34	1.093346
C15	C16	1.490991
C16	C17	1.393650
C16	C18	1.392375
C17	H37	1.082410
C17	C21	1.383420
C18	H38	1.083428
C18	C22	1.386540
C19	C21	1.394743
C19	C22	1.392094
C19	C23	1.498216
C20	H40	1.090939
C20	H39	1.090316
C20	C24	1.513490
C21	H41	1.083729
C22	H42	1.083418
C23	H43	1.089492
C23	H44	1.092387
C23	H45	1.090199

Solvation input


CPCM Dielectric	-0.03707265Eh
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	-1257.31890987	Eh
Nuclear Repulsion	2138.56102273	Eh
Electronic Energy	-3395.87993260	Eh
One Electron Energy	-5973.22611084	Eh
Two Electron Energy	2577.34617824	Eh
Potential Energy	-2509.50550949	Eh
Kinetic Energy	1252.18659962	Eh
Virial Ratio	2.00409868
Dispersion correction	-0.021479770	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.10255	-2.31300	-0.21045
y	48.24563	-44.79030	3.45533
z	-7.14904	7.18138	0.03235
μ [Debye]			8.79941

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31890987	Eh
Final Single Point Energy	-1257.34038964
CPCM Dielectric	-0.03707265	Eh
Nuclear Repulsion	2138.56102273	Eh
Dispersion correction	-0.021479770	Eh

Report data

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