tolprocarb_CONF58_gas

Title:	tolprocarb_CONF58_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399895
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_CONF58_gas
F	-2.656704	-3.297032	0.271988
F	-1.798426	-2.292339	-1.430811
F	-0.766851	-3.952742	-0.536790
O	0.381610	-1.536224	0.062865
O	0.982549	-0.448616	1.937419
O	0.721265	1.617807	-1.883187
N	2.274301	-0.395030	0.050904
N	1.303197	2.244643	0.212332
C	3.175260	0.645762	0.490467
C	4.623549	0.349648	0.075716
C	2.712288	2.033686	0.005582
C	4.772530	0.048272	-1.414129
C	5.207777	-0.783775	0.910789
C	1.200113	-0.752619	0.789776
C	0.398601	1.910689	-0.748739
C	-1.028550	1.893008	-0.311603
C	-1.511855	2.629109	0.764865
C	-1.911926	1.080421	-1.016856
C	-3.725218	1.709697	0.454249
C	-0.813759	-1.934332	0.691065
C	-2.842993	2.539200	1.138144
C	-3.235901	0.982291	-0.629136
C	-5.169564	1.621547	0.847544
C	-1.506433	-2.876538	-0.267339
H	3.134954	0.644502	1.582089
H	5.194530	1.260216	0.292680
H	3.276455	2.800643	0.541312
H	2.918171	2.169248	-1.054996
H	4.306224	0.799637	-2.052643
H	5.826552	0.004492	-1.688306
H	4.342345	-0.922211	-1.669498
H	4.644646	-1.706674	0.765248
H	6.244357	-0.980784	0.634714
H	5.188931	-0.548439	1.975831
H	2.205742	-0.555468	-0.942839
H	0.987713	2.219377	1.168309
H	-0.863593	3.303383	1.311054
H	-1.549568	0.518481	-1.866455
H	-1.465937	-1.079810	0.893436
H	-0.628825	-2.453056	1.635114
H	-3.200201	3.126219	1.975435
H	-3.902827	0.329917	-1.180284
H	-5.534689	0.595591	0.803674
H	-5.336014	1.991498	1.858255
H	-5.792620	2.214524	0.175654

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	1.338212
F2	C24	1.334247
F3	C24	1.333342
O4	C20	1.407847
O4	C14	1.346248
O5	C14	1.206995
O6	C15	1.215263
N7	H35	1.008943
N7	C14	1.351918
N7	C9	1.445057
N8	C15	1.361424
N8	C11	1.439717
N8	H36	1.007006
C9	C10	1.535332
C9	H25	1.092367
C9	C11	1.541360
C10	H26	1.096461
C10	C12	1.527305
C10	C13	1.524243
C11	H28	1.088848
C11	H27	1.092481
C12	H31	1.091838
C12	H30	1.089978
C12	H29	1.090729
C13	H33	1.090655
C13	H32	1.090890
C13	H34	1.090895
C15	C16	1.492702
C16	C18	1.392132
C16	C17	1.390759
C17	C21	1.385406
C17	H37	1.083149
C18	C22	1.383064
C18	H38	1.081156
C19	C22	1.393655
C19	C23	1.499529
C19	C21	1.390722
C20	H39	1.093846
C20	H40	1.092934
C20	C24	1.511981
C21	H41	1.083164
C22	H42	1.083580
C23	H44	1.089085
C23	H45	1.091447
C23	H43	1.089875

Total SCF energy

	Value	Units
Total Energy	-1257.29167635	Eh
Nuclear Repulsion	2280.79022216	Eh
Electronic Energy	-3538.08189852	Eh
One Electron Energy	-6256.70301465	Eh
Two Electron Energy	2718.62111613	Eh
Potential Energy	-2509.55654254	Eh
Kinetic Energy	1252.26486618	Eh
Virial Ratio	2.00401417
Dispersion correction	-0.024793930	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.22965	-22.91053	0.31912
y	22.42083	-21.68895	0.73188
z	6.41653	-5.50677	0.90976
μ [Debye]			3.07668

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.29167635	Eh
Final Single Point Energy	-1257.31647028
Nuclear Repulsion	2280.79022216	Eh
Dispersion correction	-0.024793930	Eh

Report data

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