tolprocarb_CONF120_octanol

Title:	tolprocarb_CONF120_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399859
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_CONF120_octanol
F	-1.014989	-3.818118	-1.187605
F	-2.223731	-3.925035	0.596570
F	-1.523397	-2.016840	-0.135557
O	1.124822	-2.779629	0.269520
O	0.936531	-1.011090	1.668387
O	0.718226	3.688590	-0.506444
N	2.280114	-0.956975	-0.169761
N	0.808191	1.444647	-0.806011
C	2.865206	0.361581	0.001695
C	4.392779	0.262027	-0.130911
C	2.234609	1.335319	-0.996750
C	4.963033	-0.643221	0.956451
C	5.061394	1.631849	-0.076089
C	1.409852	-1.519378	0.674772
C	0.168525	2.593185	-0.524274
C	-1.291329	2.464567	-0.243525
C	-1.820093	1.381709	0.452806
C	-2.147462	3.487589	-0.644403
C	-4.042743	2.328670	0.316363
C	0.054217	-3.453623	0.889888
C	-3.177245	1.320172	0.730501
C	-3.503622	3.411410	-0.378745
C	-5.504584	2.275616	0.640503
C	-1.183711	-3.301529	0.034392
H	2.626295	0.704857	1.011135
H	4.616018	-0.185604	-1.107994
H	2.663988	2.326487	-0.876716
H	2.452612	1.009298	-2.018814
H	6.044579	-0.739144	0.848843
H	4.766767	-0.232074	1.949751
H	4.545255	-1.650007	0.925411
H	4.778944	2.178079	0.827301
H	6.146766	1.521457	-0.063493
H	4.817856	2.256623	-0.935333
H	2.580791	-1.494384	-0.971119
H	0.256855	0.608747	-0.923061
H	-1.174342	0.594435	0.820072
H	-1.755916	4.344008	-1.178718
H	-0.147038	-3.091924	1.899303
H	0.319488	-4.509543	0.951570
H	-3.565575	0.473838	1.284631
H	-4.155047	4.210058	-0.713843
H	-5.841365	1.254499	0.817251
H	-5.723328	2.850387	1.543401
H	-6.110081	2.697715	-0.161710

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	1.337388
F2	C24	1.336580
F3	C24	1.339662
O4	C14	1.354143
O4	C20	1.409014
O5	C14	1.212295
O6	C15	1.225725
N7	C9	1.452694
N7	C14	1.336746
N7	H35	1.010638
N8	C11	1.443261
N8	C15	1.344503
N8	H36	1.008167
C9	H25	1.092651
C9	C11	1.530592
C9	C10	1.536546
C10	H26	1.097680
C10	C12	1.525457
C10	C13	1.525275
C11	H28	1.094728
C11	H27	1.086825
C12	H30	1.092798
C12	H29	1.091111
C12	H31	1.090468
C13	H33	1.091044
C13	H32	1.092821
C13	H34	1.089933
C15	C16	1.492158
C16	C17	1.391779
C16	C18	1.392925
C17	C21	1.386637
C17	H37	1.082441
C18	H38	1.082707
C18	C22	1.384033
C19	C23	1.498286
C19	C22	1.395046
C19	C21	1.392000
C20	H40	1.090477
C20	H39	1.090985
C20	C24	1.512439
C21	H41	1.083578
C22	H42	1.083736
C23	H44	1.092445
C23	H45	1.090110
C23	H43	1.089652

Solvation input


CPCM Dielectric	-0.04031357Eh
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	-1257.31853930	Eh
Nuclear Repulsion	2197.00626061	Eh
Electronic Energy	-3454.32479991	Eh
One Electron Energy	-6089.24612525	Eh
Two Electron Energy	2634.92132534	Eh
Potential Energy	-2509.50455162	Eh
Kinetic Energy	1252.18601232	Eh
Virial Ratio	2.00409885
Dispersion correction	-0.021761673	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.62575	-20.87954	0.74621
y	23.11856	-25.51801	-2.39945
z	3.40148	-4.09215	-0.69066
μ [Debye]			6.62392

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.3185393	Eh
Final Single Point Energy	-1257.34030097
CPCM Dielectric	-0.04031357	Eh
Nuclear Repulsion	2197.00626061	Eh
Dispersion correction	-0.021761673	Eh

Report data

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