tolprocarb_CONF41_octanol

Title:	tolprocarb_CONF41_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399793
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_CONF41_octanol
F	-2.758422	-3.311425	0.218298
F	-1.935541	-2.262228	-1.475257
F	-0.896104	-3.956265	-0.660863
O	0.287415	-1.570057	-0.040320
O	0.921350	-0.437603	1.795086
O	0.605933	1.676664	-2.040269
N	2.192443	-0.454157	-0.100700
N	1.344032	2.200068	0.032209
C	3.161941	0.545374	0.296973
C	4.561960	0.144117	-0.187240
C	2.740324	1.937423	-0.217169
C	4.975610	-1.207333	0.384202
C	5.600473	1.203208	0.171236
C	1.126913	-0.776739	0.647259
C	0.374638	1.932950	-0.864740
C	-1.024256	1.932881	-0.339948
C	-1.969078	1.163163	-1.016138
C	-1.423562	2.626882	0.799687
C	-3.673155	1.755148	0.596165
C	-0.886236	-1.977934	0.630733
C	-3.268008	1.069077	-0.548110
C	-2.730499	2.540550	1.254683
C	-5.087567	1.665648	1.081507
C	-1.618244	-2.880645	-0.332145
H	3.173312	0.571233	1.389787
H	4.524493	0.062018	-1.280987
H	3.329623	2.705030	0.283590
H	2.934247	2.024979	-1.285983
H	5.970807	-1.482803	0.031593
H	5.010446	-1.178279	1.476048
H	4.295268	-2.008203	0.094747
H	6.596780	0.869090	-0.121960
H	5.425080	2.155220	-0.330059
H	5.622125	1.389381	1.247821
H	2.188028	-0.732214	-1.072675
H	1.081428	2.270453	1.003205
H	-1.685739	0.620838	-1.908071
H	-0.733341	3.262346	1.341469
H	-1.526166	-1.130485	0.889668
H	-0.665887	-2.538704	1.542874
H	-3.979389	0.448958	-1.080945
H	-3.019284	3.094336	2.140021
H	-5.468787	0.646199	1.015120
H	-5.181513	1.994968	2.115741
H	-5.747330	2.292863	0.477606

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	1.337372
F2	C24	1.337842
F3	C24	1.336600
O4	C20	1.412138
O4	C14	1.344201
O5	C14	1.214404
O6	C15	1.225173
N7	H35	1.010975
N7	C9	1.448148
N7	C14	1.341214
N8	C15	1.347440
N8	H36	1.008339
N8	C11	1.442499
C9	H25	1.093179
C9	C10	1.534771
C9	C11	1.542694
C10	H26	1.097464
C10	C12	1.524490
C10	C13	1.526004
C11	H28	1.089787
C11	H27	1.089612
C12	H31	1.089973
C12	H30	1.092788
C12	H29	1.091162
C13	H34	1.092778
C13	H33	1.090131
C13	H32	1.090975
C15	C16	1.494092
C16	C17	1.393696
C16	C18	1.392785
C17	C21	1.383879
C17	H37	1.081639
C18	C22	1.386564
C18	H38	1.083396
C19	C21	1.394347
C19	C23	1.498042
C19	C22	1.392517
C20	H39	1.093036
C20	H40	1.093169
C20	C24	1.509257
C21	H41	1.083754
C22	H42	1.083466
C23	H44	1.089457
C23	H45	1.092420
C23	H43	1.090418

Solvation input


CPCM Dielectric	-0.03661454Eh
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	-1257.31870057	Eh
Nuclear Repulsion	2268.74270830	Eh
Electronic Energy	-3526.06140887	Eh
One Electron Energy	-6233.07595948	Eh
Two Electron Energy	2707.01455061	Eh
Potential Energy	-2509.50089825	Eh
Kinetic Energy	1252.18219768	Eh
Virial Ratio	2.00410204
Dispersion correction	-0.024397621	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.75408	-25.05446	0.69962
y	23.52825	-22.80708	0.72117
z	9.52378	-8.02336	1.50042
μ [Debye]			4.58992

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31870057	Eh
Final Single Point Energy	-1257.34309819
CPCM Dielectric	-0.03661454	Eh
Nuclear Repulsion	2268.7427083	Eh
Dispersion correction	-0.024397621	Eh

Report data

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