tolprocarb_CONF205_octanol

Title:	tolprocarb_CONF205_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399829
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_CONF205_octanol
F	-2.197820	-3.802874	1.025278
F	-1.589482	-2.036828	-0.060374
F	-0.857804	-3.966219	-0.657665
O	1.098950	-2.517042	0.669582
O	0.689698	-0.465547	1.530244
O	0.890889	3.272598	-0.064520
N	2.323386	-0.821169	-0.019846
N	0.762196	1.358044	-1.235047
C	2.814216	0.539255	-0.137056
C	4.348092	0.591766	-0.130946
C	2.194470	1.213627	-1.364330
C	5.000790	-0.077427	-1.336658
C	4.902291	0.025867	1.171098
C	1.318043	-1.184312	0.784447
C	0.213928	2.356002	-0.518199
C	-1.262416	2.316380	-0.292356
C	-2.126944	1.411596	-0.907250
C	-1.802852	3.243954	0.596478
C	-4.026733	2.357989	0.257169
C	0.003790	-3.076656	1.356208
C	-3.484813	1.433879	-0.633358
C	-3.159956	3.262513	0.866038
C	-5.499496	2.400231	0.524728
C	-1.165913	-3.217925	0.407785
H	2.477155	1.079430	0.749315
H	4.599152	1.657156	-0.167399
H	2.646279	2.193094	-1.521245
H	2.387127	0.624459	-2.261684
H	4.677082	0.357512	-2.283221
H	6.084694	0.038471	-1.287358
H	4.801841	-1.151377	-1.375452
H	4.710378	-1.045016	1.261757
H	5.982640	0.168731	1.226404
H	4.461451	0.516708	2.041170
H	2.720560	-1.524414	-0.626058
H	0.206214	0.552108	-1.469923
H	-1.772787	0.683321	-1.625675
H	-1.155994	3.958029	1.088256
H	-0.296235	-2.490357	2.226104
H	0.304150	-4.067721	1.699185
H	-4.133809	0.718253	-1.123843
H	-3.551447	3.992394	1.564796
H	-5.950694	1.410435	0.457100
H	-5.716540	2.805927	1.512612
H	-6.006998	3.036503	-0.204168

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	1.337271
F2	C24	1.339244
F3	C24	1.337931
O4	C14	1.355494
O4	C20	1.408545
O5	C14	1.211468
O6	C15	1.226478
N7	H35	1.009848
N7	C14	1.337712
N7	C9	1.451002
N8	C11	1.445330
N8	H36	1.006884
N8	C15	1.345507
C9	C10	1.534787
C9	H25	1.091354
C9	C11	1.531360
C10	H26	1.095178
C10	C12	1.525639
C10	C13	1.524040
C11	H28	1.090633
C11	H27	1.090004
C12	H29	1.090844
C12	H31	1.092911
C12	H30	1.091197
C13	H32	1.091714
C13	H33	1.091157
C13	H34	1.091920
C15	C16	1.494044
C16	C18	1.393733
C16	C17	1.394323
C17	C21	1.385396
C17	H37	1.082565
C18	C22	1.383741
C18	H38	1.081746
C19	C21	1.393088
C19	C23	1.497466
C19	C22	1.392906
C20	H40	1.090898
C20	C24	1.512504
C20	H39	1.091091
C21	H41	1.083463
C22	H42	1.083630
C23	H45	1.092561
C23	H44	1.089776
C23	H43	1.089885

Solvation input


CPCM Dielectric	-0.04276858Eh
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	-1257.31911788	Eh
Nuclear Repulsion	2216.73774109	Eh
Electronic Energy	-3474.05685897	Eh
One Electron Energy	-6129.57326067	Eh
Two Electron Energy	2655.51640171	Eh
Potential Energy	-2509.50444274	Eh
Kinetic Energy	1252.18532486	Eh
Virial Ratio	2.00409987
Dispersion correction	-0.021858918	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.01736	-20.43541	0.58194
y	21.63374	-23.70999	-2.07625
z	-1.84421	0.80852	-1.03569
μ [Debye]			6.08022

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31911788	Eh
Final Single Point Energy	-1257.3409768
CPCM Dielectric	-0.04276858	Eh
Nuclear Repulsion	2216.73774109	Eh
Dispersion correction	-0.021858918	Eh

Report data

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