tolprocarb_CONF30_octanol

Title:	tolprocarb_CONF30_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399806
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_CONF30_octanol
F	-0.124478	-3.519218	1.089924
F	-2.200470	-3.772585	0.553445
F	-0.656318	-3.983767	-0.938071
O	0.088433	-1.286534	-0.567063
O	0.516006	-0.565129	1.532243
O	0.695244	2.075319	-1.934955
N	2.026771	-0.311833	-0.157514
N	1.203446	2.353315	0.250909
C	2.919435	0.606146	0.519671
C	4.390767	0.233572	0.294203
C	2.610146	2.060038	0.121078
C	4.777971	0.134573	-1.178398
C	4.736371	-1.057358	1.027227
C	0.859007	-0.700322	0.377711
C	0.336446	2.224458	-0.772623
C	-1.113243	2.235334	-0.414766
C	-1.625904	2.857720	0.719761
C	-1.992811	1.559738	-1.260403
C	-3.858987	2.090946	0.184103
C	-1.162055	-1.802799	-0.172661
C	-2.981071	2.788395	1.008403
C	-3.340065	1.481853	-0.958454
C	-5.320300	1.996826	0.500449
C	-1.029905	-3.278216	0.136062
H	2.719125	0.511815	1.588890
H	4.976810	1.043753	0.741952
H	3.176975	2.731107	0.768219
H	2.916731	2.264681	-0.903064
H	4.534989	1.035843	-1.743277
H	5.853756	-0.019824	-1.273638
H	4.294548	-0.711327	-1.672855
H	5.796459	-1.294387	0.922134
H	4.520865	-0.983262	2.094823
H	4.171775	-1.904622	0.632849
H	2.125269	-0.402013	-1.159155
H	0.834335	2.341164	1.189236
H	-0.985687	3.420602	1.388479
H	-1.618913	1.077610	-2.154332
H	-1.845672	-1.676231	-1.012872
H	-1.580431	-1.282324	0.689840
H	-3.358187	3.284251	1.894669
H	-4.001239	0.935158	-1.620960
H	-5.554998	2.450312	1.462628
H	-5.922239	2.499132	-0.259212
H	-5.651792	0.957657	0.531254

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	1.337061
F2	C24	1.337472
F3	C24	1.338331
O4	C20	1.409185
O4	C14	1.352785
O5	C14	1.211970
O6	C15	1.225559
N7	C14	1.342037
N7	H35	1.010504
N7	C9	1.448487
N8	C15	1.347557
N8	C11	1.442800
N8	H36	1.008389
C9	C10	1.534427
C9	H25	1.091903
C9	C11	1.538941
C10	H26	1.095591
C10	C12	1.525871
C10	C13	1.524227
C11	H28	1.088458
C11	H27	1.091064
C12	H31	1.092581
C12	H30	1.090973
C12	H29	1.091062
C13	H33	1.091648
C13	H32	1.091336
C13	H34	1.091860
C15	C16	1.493244
C16	C17	1.391883
C16	C18	1.394694
C17	C21	1.387299
C17	H37	1.083466
C18	C22	1.382871
C18	H38	1.082292
C19	C22	1.394887
C19	C23	1.498122
C19	C21	1.391633
C20	H40	1.090798
C20	C24	1.513152
C20	H39	1.090553
C21	H41	1.083308
C22	H42	1.083947
C23	H44	1.091662
C23	H43	1.089276
C23	H45	1.091196

Solvation input


CPCM Dielectric	-0.03759014Eh
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	-1257.31876604	Eh
Nuclear Repulsion	2260.30299387	Eh
Electronic Energy	-3517.62175991	Eh
One Electron Energy	-6216.35699799	Eh
Two Electron Energy	2698.73523808	Eh
Potential Energy	-2509.50950872	Eh
Kinetic Energy	1252.19074268	Eh
Virial Ratio	2.00409524
Dispersion correction	-0.024092173	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.08397	-17.05464	0.02933
y	25.94578	-24.78027	1.16551
z	1.16635	-0.37381	0.79254
μ [Debye]			3.58330

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31876604	Eh
Final Single Point Energy	-1257.34285821
CPCM Dielectric	-0.03759014	Eh
Nuclear Repulsion	2260.30299387	Eh
Dispersion correction	-0.024092173	Eh

Report data

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