tolprocarb_CONF114_octanol

Title:	tolprocarb_CONF114_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399865
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_CONF114_octanol
F	-1.942428	-4.124691	1.148379
F	-1.428524	-2.319285	0.076444
F	-0.672252	-4.215376	-0.593402
O	1.268079	-2.674858	0.677513
O	0.940080	-0.739070	1.799348
O	0.683692	3.663266	-0.762626
N	2.307071	-0.865013	-0.020534
N	0.722896	1.414672	-1.021128
C	2.790990	0.502489	-0.043188
C	4.326669	0.553880	-0.072069
C	2.148100	1.268415	-1.201181
C	4.941874	-0.055954	-1.328423
C	4.909908	-0.087223	1.181359
C	1.459964	-1.353284	0.892448
C	0.109287	2.580402	-0.756185
C	-1.353079	2.493594	-0.467736
C	-1.916382	1.431417	0.232529
C	-2.176602	3.545333	-0.867143
C	-4.105784	2.457109	0.107419
C	0.253289	-3.335772	1.398124
C	-3.274441	1.420186	0.518846
C	-3.532241	3.517892	-0.595428
C	-5.570122	2.457164	0.424237
C	-0.954942	-3.497968	0.501467
H	2.466789	0.976009	0.885296
H	4.584820	1.618008	-0.057834
H	2.594491	2.258658	-1.278000
H	2.334668	0.756424	-2.148036
H	4.594683	0.426695	-2.243090
H	6.027464	0.051697	-1.304518
H	4.735133	-1.125647	-1.414242
H	4.716840	-1.161346	1.213393
H	5.991774	0.049420	1.217772
H	4.492345	0.352879	2.089222
H	2.624393	-1.489890	-0.747973
H	0.162658	0.578101	-1.073752
H	-1.301115	0.617274	0.596083
H	-1.758727	4.386303	-1.405985
H	-0.031165	-2.809205	2.310656
H	0.628927	-4.321672	1.676450
H	-3.688943	0.590670	1.079366
H	-4.156508	4.338637	-0.929660
H	-6.171839	2.613204	-0.472268
H	-5.883956	1.518573	0.879380
H	-5.821659	3.261377	1.118542

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	1.336565
F2	C24	1.339484
F3	C24	1.339151
O4	C14	1.352618
O4	C20	1.409215
O5	C14	1.212438
O6	C15	1.225796
N7	H35	1.010115
N7	C14	1.337735
N7	C9	1.450777
N8	C11	1.443959
N8	H36	1.008210
N8	C15	1.343740
C9	C10	1.536810
C9	H25	1.091517
C9	C11	1.529999
C10	H26	1.095086
C10	C12	1.526041
C10	C13	1.523897
C11	H28	1.092464
C11	H27	1.088920
C12	H31	1.092863
C12	H30	1.091176
C12	H29	1.090920
C13	H34	1.091908
C13	H32	1.091807
C13	H33	1.091069
C15	C16	1.493068
C16	C18	1.394228
C16	C17	1.391367
C17	C21	1.387958
C17	H37	1.083307
C18	H38	1.082682
C18	C22	1.382874
C19	C23	1.498219
C19	C22	1.395782
C19	C21	1.391263
C20	H40	1.091132
C20	H39	1.091284
C20	C24	1.513315
C21	H41	1.083555
C22	H42	1.083994
C23	H44	1.089312
C23	H43	1.090932
C23	H45	1.091828

Solvation input


CPCM Dielectric	-0.04053305Eh
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	-1257.31908630	Eh
Nuclear Repulsion	2183.13813768	Eh
Electronic Energy	-3440.45722398	Eh
One Electron Energy	-6061.42283835	Eh
Two Electron Energy	2620.96561437	Eh
Potential Energy	-2509.49119309	Eh
Kinetic Energy	1252.17210679	Eh
Virial Ratio	2.00411044
Dispersion correction	-0.021510046	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.60122	-18.91236	0.68886
y	23.04021	-25.27528	-2.23507
z	-1.74667	1.20801	-0.53866
μ [Debye]			6.10043

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.3190863	Eh
Final Single Point Energy	-1257.34059634
CPCM Dielectric	-0.04053305	Eh
Nuclear Repulsion	2183.13813768	Eh
Dispersion correction	-0.021510046	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License