tolprocarb_CONF59_gas

Title:	tolprocarb_CONF59_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399894
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_CONF59_gas
F	-1.879437	-2.088924	-1.508794
F	-0.870591	-3.812766	-0.710445
F	-2.737017	-3.159571	0.154214
O	0.340613	-1.459074	-0.002228
O	0.967947	-0.473039	1.918709
O	0.749097	1.874798	-1.816948
N	2.245756	-0.335306	0.028525
N	1.316348	2.293513	0.334406
C	3.166627	0.663123	0.523365
C	4.608332	0.362787	0.090316
C	2.725179	2.085106	0.122405
C	4.756078	0.170700	-1.417621
C	5.158383	-0.846010	0.838608
C	1.173619	-0.721114	0.755207
C	0.419466	2.039629	-0.658798
C	-1.006216	1.929340	-0.227551
C	-1.503980	2.484070	0.947610
C	-1.867974	1.193593	-1.035177
C	-3.682718	1.525681	0.528051
C	-0.859370	-1.859930	0.616523
C	-2.823947	2.286234	1.315916
C	-3.182183	0.986666	-0.654660
C	-5.113003	1.316057	0.926865
C	-1.584755	-2.735834	-0.379366
H	3.127484	0.599200	1.613185
H	5.201151	1.239310	0.377409
H	3.294779	2.810107	0.708425
H	2.937264	2.284555	-0.926469
H	4.321134	0.985254	-1.998000
H	5.809686	0.109326	-1.690247
H	4.293229	-0.761109	-1.748866
H	5.130639	-0.696089	1.918797
H	4.577839	-1.741704	0.613532
H	6.193878	-1.042846	0.558805
H	2.175693	-0.447618	-0.971575
H	0.995318	2.176189	1.281695
H	-0.876036	3.096416	1.583001
H	-1.495261	0.771662	-1.958057
H	-1.487624	-1.001287	0.870655
H	-0.677614	-2.432234	1.529877
H	-3.190578	2.729019	2.233927
H	-3.830151	0.392506	-1.287669
H	-5.760567	2.062576	0.462920
H	-5.475828	0.336359	0.617502
H	-5.245568	1.395983	2.005173

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	1.334518
F2	C24	1.333951
F3	C24	1.338644
O4	C20	1.408367
O4	C14	1.346177
O5	C14	1.207302
O6	C15	1.215375
N7	H35	1.008822
N7	C14	1.351441
N7	C9	1.445590
N8	C15	1.362097
N8	C11	1.439855
N8	H36	1.007066
C9	C10	1.535007
C9	H25	1.092395
C9	C11	1.541973
C10	H26	1.096426
C10	C12	1.527285
C10	C13	1.524365
C11	H28	1.088530
C11	H27	1.092470
C12	H31	1.091888
C12	H30	1.090037
C12	H29	1.090649
C13	H34	1.090543
C13	H33	1.090852
C13	H32	1.090896
C15	C16	1.493555
C16	C17	1.391581
C16	C18	1.391478
C17	C21	1.384594
C17	H37	1.083053
C18	C22	1.383748
C18	H38	1.081040
C19	C22	1.392795
C19	C23	1.499570
C19	C21	1.391639
C20	H39	1.093871
C20	H40	1.093061
C20	C24	1.511683
C21	H41	1.083153
C22	H42	1.083323
C23	H43	1.091730
C23	H45	1.089362
C23	H44	1.089567

Total SCF energy

	Value	Units
Total Energy	-1257.29158804	Eh
Nuclear Repulsion	2292.90055135	Eh
Electronic Energy	-3550.19213939	Eh
One Electron Energy	-6280.88618843	Eh
Two Electron Energy	2730.69404904	Eh
Potential Energy	-2509.55248339	Eh
Kinetic Energy	1252.26089534	Eh
Virial Ratio	2.00401729
Dispersion correction	-0.025261794	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.75062	-23.42111	0.32951
y	20.57297	-20.02502	0.54796
z	7.31286	-6.36472	0.94815
μ [Debye]			2.90679

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.29158804	Eh
Final Single Point Energy	-1257.31684984
Nuclear Repulsion	2292.90055135	Eh
Dispersion correction	-0.025261794	Eh

Report data

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