tolprocarb_CONF135_octanol

Title:	tolprocarb_CONF135_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399853
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_CONF135_octanol
F	0.821961	-4.551413	1.565297
F	-0.985091	-4.844450	0.444821
F	0.598447	-6.304567	0.326077
O	0.676432	-2.894676	-0.692399
O	2.709185	-2.496401	0.218594
O	-1.293921	0.675667	-0.009272
N	1.158716	-0.847837	-0.037076
N	0.185739	2.032602	1.024023
C	1.922155	0.238675	0.546984
C	2.559027	1.142962	-0.520430
C	1.053816	1.002580	1.560019
C	3.392762	0.341327	-1.514419
C	3.424409	2.221361	0.125687
C	1.616395	-2.096827	-0.126556
C	-0.935635	1.802465	0.327858
C	-1.747368	2.998246	-0.033327
C	-2.507191	2.962075	-1.199962
C	-1.804718	4.135573	0.769354
C	-3.344122	5.191280	-0.769790
C	0.949398	-4.272219	-0.786870
C	-3.282841	4.048881	-1.565906
C	-2.596052	5.212734	0.405389
C	-4.214987	6.349385	-1.148370
C	0.343605	-4.994051	0.397133
H	2.728503	-0.213347	1.131065
H	1.752767	1.631708	-1.079305
H	0.463229	0.283804	2.131990
H	1.706677	1.501038	2.273531
H	4.207494	-0.191682	-1.019472
H	2.796740	-0.387418	-2.064114
H	3.839997	1.007945	-2.253780
H	3.911840	2.829373	-0.638034
H	2.858507	2.905696	0.759340
H	4.211262	1.777095	0.740652
H	0.195176	-0.649115	-0.281580
H	0.483082	2.986658	1.150087
H	-2.483106	2.086981	-1.836654
H	-1.254282	4.184688	1.700973
H	2.016899	-4.489440	-0.841210
H	0.478929	-4.637287	-1.700404
H	-3.851621	4.007676	-2.487228
H	-2.634208	6.083009	1.049612
H	-3.795084	7.295999	-0.808879
H	-4.357850	6.408822	-2.226928
H	-5.204563	6.254386	-0.695468

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	1.337670
F2	C24	1.337942
F3	C24	1.336954
O4	C14	1.356566
O4	C20	1.407501
O5	C14	1.213663
O6	C15	1.229512
N7	C9	1.450680
N7	C14	1.333211
N7	H35	1.013747
N8	H36	1.007238
N8	C15	1.339809
N8	C11	1.449757
C9	C11	1.537467
C9	C10	1.537112
C9	H25	1.093468
C10	C13	1.526204
C10	C12	1.525040
C10	H26	1.096024
C11	H28	1.088020
C11	H27	1.092054
C12	H31	1.091354
C12	H29	1.092181
C12	H30	1.090173
C13	H33	1.090906
C13	H34	1.093020
C13	H32	1.091117
C15	C16	1.489717
C16	C17	1.392723
C16	C18	1.393233
C17	H37	1.082472
C17	C21	1.384448
C18	H38	1.083193
C18	C22	1.385264
C19	C21	1.393783
C19	C23	1.497643
C19	C22	1.393239
C20	H39	1.090732
C20	H40	1.090486
C20	C24	1.513238
C21	H41	1.083533
C22	H42	1.083447
C23	H45	1.092431
C23	H43	1.089794
C23	H44	1.089601

Solvation input


CPCM Dielectric	-0.03704329Eh
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	-1257.31916580	Eh
Nuclear Repulsion	2125.86193315	Eh
Electronic Energy	-3383.18109894	Eh
One Electron Energy	-5947.82739462	Eh
Two Electron Energy	2564.64629568	Eh
Potential Energy	-2509.52055772	Eh
Kinetic Energy	1252.20139192	Eh
Virial Ratio	2.00408702
Dispersion correction	-0.020979170	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.88347	-6.97694	-0.09346
y	52.66613	-49.07618	3.58994
z	-8.77807	8.50761	-0.27046
μ [Debye]			9.15385

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.3191658	Eh
Final Single Point Energy	-1257.34014497
CPCM Dielectric	-0.03704329	Eh
Nuclear Repulsion	2125.86193315	Eh
Dispersion correction	-0.020979170	Eh

Report data

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