tolprocarb_CONF274_octanol

Title:	tolprocarb_CONF274_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399809
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_CONF274_octanol
F	2.860243	-6.252511	0.891783
F	3.846932	-4.718478	-0.260728
F	2.655583	-4.173915	1.440687
O	1.375317	-3.603832	-0.956335
O	-0.194388	-3.119432	0.596892
O	-0.122932	3.161815	-1.738472
N	0.735774	-1.508268	-0.716926
N	-1.416790	1.502848	-0.905348
C	0.039398	-0.358686	-0.175971
C	0.953871	0.504613	0.706069
C	-0.615947	0.388050	-1.345558
C	2.191216	1.019157	-0.020870
C	1.356648	-0.250989	1.968342
C	0.570529	-2.758434	-0.270008
C	-1.114260	2.795161	-1.118184
C	-2.062278	3.790520	-0.534761
C	-3.423877	3.542045	-0.376721
C	-1.563654	5.036354	-0.161302
C	-3.761500	5.749655	0.556290
C	1.501490	-4.925412	-0.484415
C	-4.258870	4.512106	0.155064
C	-2.399963	5.994257	0.385899
C	-4.657728	6.778762	1.173619
C	2.723942	-5.016088	0.402600
H	-0.766253	-0.739954	0.455522
H	0.357988	1.368312	1.018045
H	0.130615	0.746242	-2.053058
H	-1.254087	-0.316581	-1.883882
H	2.759041	1.684396	0.631685
H	2.862885	0.206053	-0.305721
H	1.950781	1.585642	-0.920343
H	1.919800	0.399017	2.640349
H	0.487181	-0.614481	2.519361
H	1.993753	-1.109398	1.744040
H	1.445604	-1.342635	-1.416128
H	-2.197237	1.282994	-0.305780
H	-3.859074	2.601823	-0.693557
H	-0.511971	5.258936	-0.287531
H	1.637973	-5.573858	-1.350442
H	0.621419	-5.266137	0.063299
H	-5.317280	4.302349	0.253819
H	-1.986704	6.951196	0.682220
H	-4.308809	7.790842	0.969188
H	-5.681239	6.692673	0.809270
H	-4.690648	6.662640	2.259469

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	1.336645
F2	C24	1.337790
F3	C24	1.338489
O4	C14	1.354041
O4	C20	1.408972
O5	C14	1.211170
O6	C15	1.225530
N7	C9	1.448831
N7	C14	1.337893
N7	H35	1.010038
N8	C15	1.344208
N8	C11	1.441495
N8	H36	1.008422
C9	C10	1.536080
C9	H25	1.092347
C9	C11	1.534609
C10	C13	1.525286
C10	H26	1.094706
C10	C12	1.524539
C11	H28	1.092484
C11	H27	1.089134
C12	H29	1.091236
C12	H30	1.092436
C12	H31	1.089847
C13	H34	1.092282
C13	H32	1.091440
C13	H33	1.091660
C15	C16	1.493272
C16	C17	1.393079
C16	C18	1.392911
C17	H37	1.083420
C17	C21	1.386011
C18	C22	1.384348
C18	H38	1.082365
C19	C22	1.393788
C19	C21	1.392798
C19	C23	1.497792
C20	H39	1.090464
C20	C24	1.513079
C20	H40	1.091150
C21	H41	1.083505
C22	H42	1.083661
C23	H43	1.089882
C23	H44	1.089833
C23	H45	1.092538

Solvation input


CPCM Dielectric	-0.04043483Eh
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	-1257.31842039	Eh
Nuclear Repulsion	2087.03311949	Eh
Electronic Energy	-3344.35153989	Eh
One Electron Energy	-5869.37335113	Eh
Two Electron Energy	2525.02181124	Eh
Potential Energy	-2509.50954391	Eh
Kinetic Energy	1252.19112352	Eh
Virial Ratio	2.00409466
Dispersion correction	-0.020979244	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.99866	20.27233	-1.72633
y	44.04782	-43.88576	0.16206
z	2.65652	-2.72959	-0.07308
μ [Debye]			4.41118

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31842039	Eh
Final Single Point Energy	-1257.33939964
CPCM Dielectric	-0.04043483	Eh
Nuclear Repulsion	2087.03311949	Eh
Dispersion correction	-0.020979244	Eh

Report data

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