tolprocarb_CONF54_octanol

Title:	tolprocarb_CONF54_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399782
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_CONF54_octanol
F	-0.495091	-3.962483	-0.743867
F	-2.430584	-3.620252	0.147497
F	-1.760618	-2.399481	-1.500849
O	0.370673	-1.505467	-0.019262
O	0.902252	-0.433939	1.882833
O	0.622048	1.703787	-1.979501
N	2.245828	-0.342336	0.036170
N	1.276441	2.292195	0.102181
C	3.125546	0.717839	0.481503
C	4.596858	0.396952	0.188503
C	2.686276	2.069689	-0.107041
C	4.874052	0.088126	-1.280314
C	5.088399	-0.739829	1.076891
C	1.161642	-0.719531	0.732337
C	0.344107	1.967167	-0.815652
C	-1.069801	1.921293	-0.338051
C	-1.522708	2.581697	0.800637
C	-1.975693	1.151530	-1.067446
C	-3.750064	1.688236	0.486988
C	-0.763514	-2.053083	0.617930
C	-2.845279	2.467757	1.201602
C	-3.290726	1.032354	-0.655503
C	-5.179392	1.561031	0.917631
C	-1.363097	-3.012313	-0.380275
H	3.017576	0.784660	1.565992
H	5.157600	1.300002	0.454225
H	3.252558	2.866694	0.377193
H	2.896991	2.127971	-1.173263
H	5.946454	-0.027633	-1.444490
H	4.405444	-0.846911	-1.597040
H	4.531813	0.876281	-1.952754
H	4.950787	-0.511268	2.135536
H	4.557226	-1.670508	0.866137
H	6.151761	-0.927762	0.917137
H	2.266755	-0.582774	-0.945252
H	0.987294	2.371130	1.064434
H	-0.865112	3.215817	1.382650
H	-1.648266	0.635905	-1.960561
H	-1.500494	-1.287761	0.876094
H	-0.502023	-2.602869	1.525954
H	-3.176530	2.997419	2.086673
H	-3.974477	0.420140	-1.232472
H	-5.359516	2.058750	1.869856
H	-5.853474	2.002393	0.180472
H	-5.470370	0.514636	1.026799

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	1.337332
F2	C24	1.337035
F3	C24	1.337637
O4	C14	1.344704
O4	C20	1.411480
O5	C14	1.213461
O6	C15	1.225220
N7	C14	1.342529
N7	H35	1.010662
N7	C9	1.447825
N8	C11	1.442539
N8	H36	1.007853
N8	C15	1.348075
C9	C10	1.534137
C9	H25	1.091897
C9	C11	1.538454
C10	H26	1.095691
C10	C12	1.526314
C10	C13	1.524177
C11	H27	1.091043
C11	H28	1.088406
C12	H30	1.092796
C12	H29	1.091055
C12	H31	1.091096
C13	H32	1.091745
C13	H34	1.091595
C13	H33	1.092120
C15	C16	1.493098
C16	C18	1.394702
C16	C17	1.392073
C17	C21	1.386704
C17	H37	1.083180
C18	C22	1.383189
C18	H38	1.082004
C19	C23	1.498203
C19	C21	1.391748
C19	C22	1.395155
C20	C24	1.508653
C20	H39	1.093392
C20	H40	1.093229
C21	H41	1.083337
C22	H42	1.084073
C23	H43	1.089450
C23	H44	1.092058
C23	H45	1.091572

Solvation input


CPCM Dielectric	-0.03683274Eh
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	-1257.31893211	Eh
Nuclear Repulsion	2269.87615959	Eh
Electronic Energy	-3527.19509170	Eh
One Electron Energy	-6235.42231087	Eh
Two Electron Energy	2708.22721917	Eh
Potential Energy	-2509.51041259	Eh
Kinetic Energy	1252.19148048	Eh
Virial Ratio	2.00409478
Dispersion correction	-0.024256091	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.35306	-21.78607	0.56698
y	23.04051	-22.17558	0.86494
z	8.14953	-6.58827	1.56126
μ [Debye]			4.76011

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31893211	Eh
Final Single Point Energy	-1257.3431882
CPCM Dielectric	-0.03683274	Eh
Nuclear Repulsion	2269.87615959	Eh
Dispersion correction	-0.024256091	Eh

Report data

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