tolprocarb_CONF84_octanol

Title:	tolprocarb_CONF84_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399763
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_CONF84_octanol
F	-2.838693	-3.099318	-0.214808
F	-2.165955	-1.278071	-1.150862
F	-1.306486	-3.158889	-1.730548
O	0.392406	-1.699242	-0.181322
O	1.178219	-1.170897	1.859560
O	0.658003	1.598329	-1.754004
N	2.328817	-0.640559	-0.040120
N	1.365216	1.960569	0.361180
C	3.222257	0.347673	0.534729
C	4.689272	0.039511	0.200373
C	2.771748	1.756133	0.110010
C	5.629119	1.012771	0.904832
C	4.984692	-0.007484	-1.295263
C	1.298098	-1.155026	0.652347
C	0.408735	1.763955	-0.564586
C	-1.001650	1.755676	-0.076327
C	-2.019045	2.062928	-0.978700
C	-1.351886	1.372248	1.215213
C	-3.703466	1.622602	0.701449
C	-0.728286	-2.322147	0.409537
C	-3.345008	2.009126	-0.590267
C	-2.684644	1.305544	1.594257
C	-5.144246	1.523527	1.099077
C	-1.760115	-2.462394	-0.683675
H	3.117530	0.276501	1.618914
H	4.879993	-0.958348	0.608611
H	3.333791	2.506382	0.665823
H	2.968107	1.926530	-0.947698
H	5.405806	1.090946	1.971135
H	6.663464	0.677884	0.812593
H	5.578468	2.016935	0.478711
H	4.359444	-0.728829	-1.824640
H	4.852253	0.964760	-1.774136
H	6.020285	-0.308450	-1.462952
H	2.245507	-0.647318	-1.047401
H	1.093927	2.135548	1.315991
H	-1.773690	2.350903	-1.992703
H	-0.598961	1.090109	1.940327
H	-1.156576	-1.728283	1.219803
H	-0.474240	-3.310760	0.801803
H	-4.118073	2.262178	-1.306425
H	-2.931831	0.992908	2.601710
H	-5.711926	2.393341	0.766533
H	-5.613412	0.645733	0.648931
H	-5.258896	1.438058	2.179038

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	1.337475
F2	C24	1.336260
F3	C24	1.336723
O4	C20	1.411763
O4	C14	1.345902
O5	C14	1.213254
O6	C15	1.226492
N7	H35	1.010743
N7	C14	1.344086
N7	C9	1.450961
N8	C15	1.345569
N8	C11	1.443334
N8	H36	1.007908
C9	C10	1.535868
C9	H25	1.091554
C9	C11	1.538540
C10	H26	1.094877
C10	C13	1.525257
C10	C12	1.525388
C11	H28	1.089192
C11	H27	1.089814
C12	H30	1.091113
C12	H31	1.092012
C12	H29	1.092237
C13	H32	1.091565
C13	H34	1.091400
C13	H33	1.091841
C15	C16	1.492532
C16	C17	1.394193
C16	C18	1.392034
C17	H37	1.082280
C17	C21	1.382734
C18	C22	1.387216
C18	H38	1.082723
C19	C22	1.391269
C19	C23	1.497922
C19	C21	1.395143
C20	H39	1.092080
C20	H40	1.093512
C20	C24	1.509786
C21	H41	1.083765
C22	H42	1.083422
C23	H43	1.090606
C23	H45	1.089388
C23	H44	1.092369

Solvation input


CPCM Dielectric	-0.03782225Eh
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	-1257.31783968	Eh
Nuclear Repulsion	2286.97697599	Eh
Electronic Energy	-3544.29481567	Eh
One Electron Energy	-6269.96410926	Eh
Two Electron Energy	2725.66929358	Eh
Potential Energy	-2509.50292611	Eh
Kinetic Energy	1252.18508643	Eh
Virial Ratio	2.00409904
Dispersion correction	-0.024768591	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.08463	-26.39945	0.68518
y	21.23354	-20.61525	0.61829
z	10.15312	-8.53397	1.61916
μ [Debye]			4.73718

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31783968	Eh
Final Single Point Energy	-1257.34260827
CPCM Dielectric	-0.03782225	Eh
Nuclear Repulsion	2286.97697599	Eh
Dispersion correction	-0.024768591	Eh

Report data

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