tolprocarb_CONF82_gas

Title:	tolprocarb_CONF82_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399879
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_CONF82_gas
F	-2.745482	-3.394952	0.251970
F	-2.234233	-1.767174	-1.071000
F	-1.201512	-3.648573	-1.232670
O	0.336746	-1.707398	-0.022467
O	1.201801	-1.093767	1.959378
O	0.923559	1.905925	-1.476826
N	2.257284	-0.599777	-0.003946
N	1.411158	1.933984	0.722449
C	3.255979	0.268254	0.577523
C	4.634579	0.023632	-0.054993
C	2.823591	1.753866	0.521616
C	5.703357	0.875653	0.625204
C	4.664591	0.225378	-1.568060
C	1.267123	-1.118164	0.752510
C	0.545091	1.889388	-0.320111
C	-0.908446	1.823423	0.014957
C	-1.816364	2.219736	-0.963380
C	-1.401653	1.330074	1.218944
C	-3.678165	1.650797	0.469018
C	-0.732245	-2.312280	0.665783
C	-3.176388	2.143941	-0.733431
C	-2.768161	1.245080	1.438381
C	-5.156410	1.530218	0.687910
C	-1.729603	-2.779336	-0.369573
H	3.326574	-0.020070	1.628055
H	4.871480	-1.026551	0.143011
H	3.361197	2.315868	1.286272
H	3.080619	2.198081	-0.438805
H	6.697913	0.578625	0.291826
H	5.592916	1.936680	0.393724
H	5.677255	0.765787	1.710991
H	3.989696	-0.450189	-2.094509
H	4.407041	1.244312	-1.860166
H	5.665453	0.025044	-1.952080
H	2.088291	-0.528948	-0.995903
H	1.058208	1.899355	1.662050
H	-1.443878	2.586051	-1.910230
H	-0.736127	0.964076	1.991914
H	-1.231768	-1.611669	1.339264
H	-0.397797	-3.170025	1.255508
H	-3.864084	2.465610	-1.506413
H	-3.129785	0.849975	2.380069
H	-5.553927	0.653773	0.172509
H	-5.402693	1.427706	1.743852
H	-5.689664	2.399634	0.303619

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	1.340637
F2	C24	1.330836
F3	C24	1.333938
O4	C20	1.407946
O4	C14	1.346621
O5	C14	1.208881
O6	C15	1.217169
N7	C9	1.445329
N7	C14	1.349581
N7	H35	1.008739
N8	C15	1.356094
N8	H36	1.004302
N8	C11	1.437965
C9	H25	1.091665
C9	C10	1.536377
C9	C11	1.548266
C10	C13	1.526753
C10	H26	1.094629
C10	C12	1.526727
C11	H28	1.088944
C11	H27	1.090672
C12	H29	1.090187
C12	H31	1.091643
C12	H30	1.091585
C13	H34	1.090564
C13	H32	1.090423
C13	H33	1.090818
C15	C16	1.493115
C16	C17	1.392308
C16	C18	1.391485
C17	H37	1.081415
C17	C21	1.381408
C18	C22	1.386622
C18	H38	1.083680
C19	C22	1.390100
C19	C23	1.499220
C19	C21	1.393146
C20	H40	1.093324
C20	H39	1.092683
C20	C24	1.511564
C21	H41	1.083466
C22	H42	1.083354
C23	H45	1.089919
C23	H44	1.089118
C23	H43	1.091702

Total SCF energy

	Value	Units
Total Energy	-1257.29008456	Eh
Nuclear Repulsion	2274.64639528	Eh
Electronic Energy	-3531.93647984	Eh
One Electron Energy	-6244.55870457	Eh
Two Electron Energy	2712.62222472	Eh
Potential Energy	-2509.54022734	Eh
Kinetic Energy	1252.25014277	Eh
Virial Ratio	2.00402471
Dispersion correction	-0.024457745	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.07035	-25.72305	0.34730
y	23.58642	-23.14645	0.43997
z	6.15196	-5.29404	0.85792
μ [Debye]			2.60483

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.29008456	Eh
Final Single Point Energy	-1257.31454231
Nuclear Repulsion	2274.64639528	Eh
Dispersion correction	-0.024457745	Eh

Report data

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