tolprocarb_CONF455_octanol

Title:	tolprocarb_CONF455_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/267398
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H21F3N2O3
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
tolprocarb_CONF455_octanol
F	0.207309	-4.746311	1.438080
F	-0.442578	-5.479739	-0.484981
F	1.360126	-4.301448	-0.317012
O	-0.119843	-2.098213	0.572537
O	0.906829	-1.446204	-1.333921
O	0.758234	3.396654	0.701771
N	1.267348	-0.384239	0.646108
N	0.445161	1.831436	-0.886555
C	2.289948	0.556589	0.220873
C	3.642042	-0.124624	-0.052098
C	1.827702	1.428794	-0.960650
C	4.083547	-0.953601	1.149057
C	4.712667	0.905262	-0.400716
C	0.721613	-1.313444	-0.142437
C	0.005396	2.777694	-0.043014
C	-1.462567	3.046882	-0.052088
C	-2.274264	2.797764	-1.156840
C	-2.042034	3.592110	1.091302
C	-4.220399	3.597604	0.038854
C	-0.720690	-3.190715	-0.082984
C	-3.631922	3.071716	-1.108726
C	-3.400771	3.852496	1.137248
C	-5.684526	3.911510	0.082045
C	0.109960	-4.434883	0.140535
H	2.423072	1.214640	1.082640
H	3.525369	-0.795019	-0.910026
H	2.456791	2.317336	-1.002421
H	1.963181	0.903561	-1.904376
H	3.384479	-1.758566	1.378516
H	5.053987	-1.415765	0.960495
H	4.184914	-0.332604	2.043036
H	4.804123	1.664873	0.379972
H	5.685884	0.422338	-0.502184
H	4.514521	1.418090	-1.342347
H	1.048315	-0.414942	1.629542
H	-0.225421	1.258538	-1.372949
H	-1.858877	2.408769	-2.078488
H	-1.430796	3.801784	1.959581
H	-0.850663	-3.023277	-1.153293
H	-1.705803	-3.336478	0.361963
H	-4.242360	2.875086	-1.982035
H	-3.832133	4.260106	2.043918
H	-6.253644	3.273061	-0.593190
H	-6.091076	3.791161	1.086054
H	-5.869284	4.945516	-0.218454

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	1.337941
F2	C24	1.337271
F3	C24	1.337935
O4	C20	1.408647
O4	C14	1.354658
O5	C14	1.213081
O6	C15	1.226614
N7	C9	1.453167
N7	C14	1.335310
N7	H35	1.007998
N8	C11	1.441884
N8	C15	1.341775
N8	H36	1.007210
C9	C11	1.539613
C9	C10	1.538416
C9	H25	1.092426
C10	C13	1.525922
C10	C12	1.524763
C10	H26	1.095026
C11	H27	1.089497
C11	H28	1.088505
C12	H31	1.093211
C12	H30	1.091286
C12	H29	1.090558
C13	H32	1.093090
C13	H33	1.091175
C13	H34	1.090378
C15	C16	1.492468
C16	C17	1.393337
C16	C18	1.392981
C17	C21	1.385857
C17	H37	1.083189
C18	C22	1.384225
C18	H38	1.082351
C19	C23	1.498022
C19	C22	1.393998
C19	C21	1.392768
C20	C24	1.512579
C20	H39	1.091096
C20	H40	1.090721
C21	H41	1.083497
C22	H42	1.083637
C23	H45	1.092522
C23	H44	1.089863
C23	H43	1.089704

Solvation input


CPCM Dielectric	-0.03670944Eh
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	-1257.31712648	Eh
Nuclear Repulsion	2154.80093094	Eh
Electronic Energy	-3412.11805742	Eh
One Electron Energy	-6005.11545106	Eh
Two Electron Energy	2592.99739365	Eh
Potential Energy	-2509.51381393	Eh
Kinetic Energy	1252.19668745	Eh
Virial Ratio	2.00408917
Dispersion correction	-0.021161977	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.05456	-6.70112	-1.64656
y	35.49035	-35.60284	-0.11250
z	-1.00900	0.85382	-0.15517
μ [Debye]			4.21349

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31712648	Eh
CPCM Dielectric	-0.03670944	Eh
Nuclear Repulsion	2154.80093094	Eh
Dispersion correction	-0.021161977	Eh

Report data

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