tolprocarb_CONF149_octanol

Title:	tolprocarb_CONF149_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399844
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_CONF149_octanol
F	-1.488881	-1.904901	-0.634991
F	-1.009950	-3.679472	-1.744812
F	-2.393354	-3.788599	-0.094724
O	1.030393	-2.834670	0.017649
O	0.764323	-1.227514	1.586825
O	0.856750	3.592447	0.200845
N	2.301411	-1.035776	-0.084491
N	0.830763	1.471697	-0.589356
C	2.821186	0.281310	0.242578
C	4.356972	0.261636	0.309583
C	2.258391	1.313147	-0.739759
C	4.895772	1.544989	0.933087
C	5.028216	-0.005348	-1.034301
C	1.319052	-1.641682	0.591208
C	0.246469	2.563832	-0.066761
C	-1.225387	2.464232	0.159136
C	-2.017772	3.589805	-0.045801
C	-1.824901	1.296306	0.625207
C	-3.992791	2.370467	0.641610
C	-0.127461	-3.512890	0.447675
C	-3.384059	3.535830	0.179436
C	-3.188376	1.255126	0.866181
C	-5.463957	2.318813	0.922265
C	-1.259602	-3.219131	-0.513972
H	2.454650	0.530949	1.239767
H	4.612182	-0.561986	0.984430
H	2.727995	2.281930	-0.583346
H	2.476329	1.013624	-1.767564
H	5.966310	1.456072	1.123370
H	4.757192	2.411295	0.283901
H	4.411260	1.764162	1.886426
H	4.684694	-0.928450	-1.505818
H	4.865285	0.810213	-1.741576
H	6.106857	-0.104457	-0.902454
H	2.626327	-1.473784	-0.934726
H	0.244391	0.699463	-0.863880
H	-1.571094	4.511640	-0.396537
H	-1.227760	0.420472	0.842756
H	-0.425261	-3.237366	1.460505
H	0.088116	-4.581905	0.433665
H	-3.986888	4.417306	-0.003934
H	-3.632238	0.340092	1.240786
H	-5.907192	1.387514	0.568604
H	-5.658305	2.376365	1.995466
H	-5.993936	3.145359	0.450292

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	1.339558
F2	C24	1.337612
F3	C24	1.336210
O4	C14	1.354812
O4	C20	1.409089
O5	C14	1.212647
O6	C15	1.225604
N7	H35	1.010109
N7	C9	1.453223
N7	C14	1.337431
N8	C15	1.344345
N8	C11	1.444258
N8	H36	1.007740
C9	H25	1.091354
C9	C10	1.537373
C9	C11	1.531800
C10	H26	1.094945
C10	C13	1.525737
C10	C12	1.525142
C11	H28	1.092517
C11	H27	1.087903
C12	H29	1.090947
C12	H30	1.091390
C12	H31	1.091624
C13	H32	1.091995
C13	H34	1.091179
C13	H33	1.091753
C15	C16	1.492417
C16	C18	1.393087
C16	C17	1.391685
C17	H37	1.082736
C17	C21	1.385780
C18	H38	1.082123
C18	C22	1.385218
C19	C23	1.498588
C19	C21	1.393639
C19	C22	1.393378
C20	H40	1.090625
C20	H39	1.091065
C20	C24	1.514200
C21	H41	1.083525
C22	H42	1.083803
C23	H45	1.089410
C23	H44	1.092174
C23	H43	1.090345

Solvation input


CPCM Dielectric	-0.04018177Eh
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	-1257.31753543	Eh
Nuclear Repulsion	2201.32411457	Eh
Electronic Energy	-3458.64165000	Eh
One Electron Energy	-6097.87672025	Eh
Two Electron Energy	2639.23507025	Eh
Potential Energy	-2509.49807394	Eh
Kinetic Energy	1252.18053851	Eh
Virial Ratio	2.00410244
Dispersion correction	-0.022010665	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.49166	-20.86262	0.62904
y	23.81297	-26.06648	-2.25351
z	4.98241	-5.97349	-0.99108
μ [Debye]			6.45848

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31753543	Eh
Final Single Point Energy	-1257.3395461
CPCM Dielectric	-0.04018177	Eh
Nuclear Repulsion	2201.32411457	Eh
Dispersion correction	-0.022010665	Eh

Report data

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