tolprocarb_CONF76_octanol

Title:	tolprocarb_CONF76_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399769
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_CONF76_octanol
F	-1.105352	-3.559093	-1.814575
F	-0.374455	-3.887565	0.178757
F	-2.496111	-3.698948	-0.170092
O	0.036575	-1.255327	-0.685374
O	0.688638	-1.112354	1.473187
O	0.702479	2.115595	-1.569360
N	2.059031	-0.483389	-0.236966
N	1.277884	2.077915	0.612130
C	2.992470	0.296894	0.554261
C	4.445874	-0.065262	0.214958
C	2.678378	1.796704	0.402559
C	5.416437	0.584300	1.195946
C	4.842313	0.251049	-1.223837
C	0.919285	-0.957345	0.293514
C	0.377546	2.115621	-0.386789
C	-1.063621	2.159848	0.003371
C	-1.982849	2.644577	-0.927562
C	-1.542695	1.675892	1.218236
C	-3.820246	2.189017	0.578912
C	-1.235542	-1.735479	-0.314851
C	-3.334659	2.666772	-0.638995
C	-2.901654	1.691205	1.497351
C	-5.289012	2.201652	0.872725
C	-1.296612	-3.229948	-0.531883
H	2.826727	0.021049	1.597046
H	4.516637	-1.149306	0.350682
H	3.256296	2.368286	1.128362
H	2.960601	2.155339	-0.586521
H	6.427464	0.204876	1.039991
H	5.459127	1.668820	1.077555
H	5.143955	0.372368	2.231949
H	4.879248	1.325337	-1.414545
H	5.837535	-0.144498	-1.433202
H	4.167194	-0.193843	-1.957604
H	2.064206	-0.328568	-1.235721
H	0.958185	2.118281	1.566485
H	-1.637981	3.013737	-1.884631
H	-0.876274	1.250305	1.957831
H	-1.971531	-1.250875	-0.958586
H	-1.486366	-1.509084	0.722152
H	-4.027966	3.057641	-1.374708
H	-3.249830	1.301161	2.446092
H	-5.828672	1.525477	0.206668
H	-5.497963	1.893425	1.896372
H	-5.714498	3.195805	0.728091

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	1.337989
F2	C24	1.337102
F3	C24	1.337779
O4	C20	1.409296
O4	C14	1.351367
O5	C14	1.211963
O6	C15	1.226399
N7	C9	1.451272
N7	H35	1.010697
N7	C14	1.343527
N8	C15	1.345314
N8	C11	1.443739
N8	H36	1.007289
C9	C11	1.539837
C9	C10	1.535795
C9	H25	1.091312
C10	H26	1.094797
C10	C13	1.525565
C10	C12	1.525208
C11	H28	1.089288
C11	H27	1.089718
C12	H30	1.091798
C12	H31	1.092000
C12	H29	1.091082
C13	H34	1.091846
C13	H33	1.091219
C13	H32	1.091709
C15	C16	1.493701
C16	C18	1.392703
C16	C17	1.395198
C17	H37	1.082217
C17	C21	1.382445
C18	C22	1.387411
C18	H38	1.082701
C19	C23	1.497918
C19	C22	1.391100
C19	C21	1.395472
C20	H39	1.091291
C20	C24	1.511380
C20	H40	1.090662
C21	H41	1.083848
C22	H42	1.083268
C23	H45	1.091008
C23	H44	1.089274
C23	H43	1.091823

Solvation input


CPCM Dielectric	-0.03631700Eh
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	-1257.31804039	Eh
Nuclear Repulsion	2245.66601245	Eh
Electronic Energy	-3502.98405283	Eh
One Electron Energy	-6186.99090189	Eh
Two Electron Energy	2684.00684906	Eh
Potential Energy	-2509.50317564	Eh
Kinetic Energy	1252.18513526	Eh
Virial Ratio	2.00409916
Dispersion correction	-0.023948094	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.66388	-20.62530	0.03858
y	29.97478	-28.57299	1.40179
z	7.47246	-6.31677	1.15569
μ [Debye]			4.61888

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31804039	Eh
Final Single Point Energy	-1257.34198848
CPCM Dielectric	-0.036317	Eh
Nuclear Repulsion	2245.66601245	Eh
Dispersion correction	-0.023948094	Eh

Report data

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