tolprocarb_CONF21_octanol

Title:	tolprocarb_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399828
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_CONF21_octanol
F	-0.132981	-3.753603	0.832553
F	-2.237512	-3.814616	0.359036
F	-0.763796	-3.869870	-1.217845
O	0.125055	-1.302883	-0.523030
O	0.694533	-0.803016	1.605326
O	0.604762	2.051228	-1.853203
N	2.076445	-0.337977	-0.147343
N	1.156327	2.288633	0.324179
C	2.947182	0.596288	0.536407
C	4.429754	0.298692	0.275000
C	2.568252	2.041147	0.166223
C	4.791427	0.250593	-1.207005
C	4.852860	-0.989791	0.970475
C	0.953966	-0.805116	0.422070
C	0.268588	2.180835	-0.681107
C	-1.175059	2.239377	-0.304521
C	-2.093885	2.656326	-1.264621
C	-1.651893	1.828109	0.939417
C	-3.931698	2.276585	0.262339
C	-1.122339	-1.813754	-0.113060
C	-3.448596	2.683654	-0.979779
C	-3.009798	1.845151	1.213199
C	-5.395680	2.316445	0.576784
C	-1.056846	-3.322163	-0.032970
H	2.770726	0.471738	1.606378
H	4.985708	1.125901	0.730110
H	3.120443	2.727613	0.808948
H	2.849316	2.266779	-0.861387
H	5.871301	0.150989	-1.326097
H	4.337536	-0.606815	-1.709308
H	4.493851	1.150574	-1.747104
H	4.314696	-1.852788	0.573410
H	5.918864	-1.176326	0.829818
H	4.666085	-0.947422	2.045247
H	2.106267	-0.335435	-1.157823
H	0.820694	2.441083	1.261375
H	-1.750315	2.965990	-2.243145
H	-0.979957	1.456147	1.702541
H	-1.854331	-1.532247	-0.870951
H	-1.449774	-1.410502	0.845781
H	-4.143702	3.019003	-1.740266
H	-3.357182	1.506805	2.182136
H	-5.694595	1.473882	1.200534
H	-5.651342	3.226842	1.123845
H	-6.002574	2.300328	-0.327874

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	1.337459
F2	C24	1.337965
F3	C24	1.337830
O4	C20	1.408920
O4	C14	1.352065
O5	C14	1.211365
O6	C15	1.226222
N7	C14	1.342538
N7	H35	1.010923
N7	C9	1.448637
N8	C15	1.345474
N8	C11	1.442127
N8	H36	1.007088
C9	C10	1.534574
C9	H25	1.091553
C9	C11	1.538909
C10	H26	1.095666
C10	C12	1.526257
C10	C13	1.524104
C11	H28	1.088985
C11	H27	1.090526
C12	H30	1.092462
C12	H29	1.090977
C12	H31	1.090974
C13	H34	1.091703
C13	H33	1.091304
C13	H32	1.091808
C15	C16	1.493104
C16	C18	1.394236
C16	C17	1.392796
C17	C21	1.384602
C17	H37	1.082331
C18	C22	1.385335
C18	H38	1.082687
C19	C22	1.392900
C19	C23	1.497901
C19	C21	1.393539
C20	C24	1.511953
C20	H39	1.090622
C20	H40	1.090505
C21	H41	1.083500
C22	H42	1.083509
C23	H44	1.092457
C23	H45	1.089489
C23	H43	1.090104

Solvation input


CPCM Dielectric	-0.03676220Eh
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	-1257.31952226	Eh
Nuclear Repulsion	2244.44154428	Eh
Electronic Energy	-3501.76106654	Eh
One Electron Energy	-6184.59866346	Eh
Two Electron Energy	2682.83759692	Eh
Potential Energy	-2509.51449334	Eh
Kinetic Energy	1252.19497108	Eh
Virial Ratio	2.00409245
Dispersion correction	-0.023749779	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.40784	-17.44513	-0.03728
y	27.92708	-26.33434	1.59274
z	2.66364	-1.72232	0.94132
μ [Debye]			4.70355

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31952226	Eh
Final Single Point Energy	-1257.34327204
CPCM Dielectric	-0.0367622	Eh
Nuclear Repulsion	2244.44154428	Eh
Dispersion correction	-0.023749779	Eh

Report data

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