tolprocarb_CONF92_octanol

Title:	tolprocarb_CONF92_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399756
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_CONF92_octanol
F	-2.724806	-3.310201	0.223080
F	-2.146543	-1.528607	-0.847258
F	-1.287911	-3.425474	-1.378653
O	0.473260	-1.841013	-0.001896
O	1.191427	-0.976732	1.948526
O	0.639406	1.397324	-1.890929
N	2.325799	-0.629678	0.001994
N	1.319887	1.986987	0.180801
C	3.200597	0.418836	0.488532
C	4.673677	0.107493	0.186096
C	2.729932	1.781010	-0.048288
C	5.597822	1.096335	0.889283
C	4.996825	0.031886	-1.302820
C	1.326472	-1.119625	0.750940
C	0.375493	1.687279	-0.729085
C	-1.040029	1.739629	-0.261339
C	-1.412347	1.481117	1.055093
C	-2.038963	1.988857	-1.200909
C	-3.750058	1.758670	0.493551
C	-0.599106	-2.464233	0.673428
C	-2.749808	1.486974	1.422181
C	-3.369623	2.009293	-0.824903
C	-5.192314	1.799905	0.894592
C	-1.690913	-2.680235	-0.345517
H	3.093808	0.434854	1.574526
H	4.858485	-0.881207	0.619021
H	3.280409	2.580859	0.446682
H	2.925674	1.870511	-1.116117
H	5.365782	1.178044	1.953367
H	6.636553	0.773063	0.806555
H	5.538138	2.097358	0.457434
H	6.026294	-0.300420	-1.446644
H	4.360360	-0.675868	-1.837949
H	4.902132	1.002215	-1.794453
H	2.266974	-0.764926	-0.997949
H	1.039654	2.239757	1.114614
H	-0.672968	1.236842	1.807630
H	-1.774281	2.175136	-2.233832
H	-0.996120	-1.849679	1.483662
H	-0.293497	-3.428190	1.089275
H	-3.016652	1.268493	2.449270
H	-4.128589	2.216664	-1.570131
H	-5.529734	2.830319	1.026372
H	-5.832593	1.349179	0.135927
H	-5.364193	1.278556	1.835637

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	1.337570
F2	C24	1.336260
F3	C24	1.336099
O4	C14	1.347269
O4	C20	1.412244
O5	C14	1.213618
O6	C15	1.226216
N7	H35	1.010761
N7	C14	1.341500
N7	C9	1.449611
N8	C11	1.443307
N8	H36	1.007189
N8	C15	1.345213
C9	C10	1.535697
C9	H25	1.091349
C9	C11	1.537927
C10	H26	1.095037
C10	C13	1.525455
C10	C12	1.525229
C11	H27	1.089853
C11	H28	1.089304
C12	H30	1.091014
C12	H31	1.091835
C12	H29	1.092151
C13	H33	1.091955
C13	H32	1.091292
C13	H34	1.091883
C15	C16	1.491720
C16	C17	1.392280
C16	C18	1.393835
C17	C21	1.386935
C17	H37	1.082896
C18	H38	1.082445
C18	C22	1.382915
C19	C21	1.391644
C19	C23	1.497544
C19	C22	1.394942
C20	H39	1.091685
C20	H40	1.093407
C20	C24	1.508956
C21	H41	1.083444
C22	H42	1.083696
C23	H43	1.092232
C23	H45	1.089455
C23	H44	1.090268

Solvation input


CPCM Dielectric	-0.03780919Eh
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	-1257.31857242	Eh
Nuclear Repulsion	2272.78649158	Eh
Electronic Energy	-3530.10506400	Eh
One Electron Energy	-6241.70951597	Eh
Two Electron Energy	2711.60445197	Eh
Potential Energy	-2509.51326320	Eh
Kinetic Energy	1252.19469078	Eh
Virial Ratio	2.00409192
Dispersion correction	-0.024094760	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.72614	-25.96344	0.76270
y	23.75443	-22.97640	0.77803
z	7.45045	-5.91944	1.53101
μ [Debye]			4.77631

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31857242	Eh
Final Single Point Energy	-1257.34266718
CPCM Dielectric	-0.03780919	Eh
Nuclear Repulsion	2272.78649158	Eh
Dispersion correction	-0.024094760	Eh

Report data

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