tolprocarb_CONF92_gas

Title:	tolprocarb_CONF92_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399873
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_CONF92_gas
F	-2.631140	-3.501225	0.111154
F	-2.064611	-2.005556	-1.340058
F	-0.912984	-3.812581	-1.158178
O	0.404669	-1.733882	-0.040877
O	1.087463	-0.874706	1.921585
O	0.707688	1.533508	-1.805018
N	2.301838	-0.599513	0.004959
N	1.346775	2.018653	0.305033
C	3.204947	0.403978	0.523174
C	4.661926	0.079133	0.159820
C	2.752919	1.808505	0.079675
C	5.626170	1.073870	0.800364
C	4.913330	-0.026250	-1.341755
C	1.256082	-1.040931	0.736886
C	0.414743	1.756885	-0.645851
C	-1.008366	1.770758	-0.191635
C	-1.398655	1.505920	1.117629
C	-1.994964	2.003464	-1.146403
C	-3.728724	1.758991	0.520712
C	-0.737245	-2.246812	0.601838
C	-2.741522	1.499440	1.464233
C	-3.330190	2.007398	-0.791414
C	-5.179887	1.781890	0.897402
C	-1.587334	-2.892008	-0.468592
H	3.124935	0.351177	1.611109
H	4.859936	-0.904413	0.597522
H	3.314689	2.568518	0.624694
H	2.948354	1.964630	-0.980810
H	5.439554	1.187185	1.869923
H	6.656326	0.736478	0.684201
H	5.561979	2.062658	0.342608
H	5.949645	-0.308244	-1.530529
H	4.292615	-0.787088	-1.816269
H	4.740519	0.918499	-1.859718
H	2.204613	-0.662798	-0.997428
H	1.046169	2.202291	1.245766
H	-0.671734	1.249808	1.878846
H	-1.703940	2.178655	-2.173141
H	-1.317626	-1.460528	1.091305
H	-0.476165	-2.996532	1.353445
H	-3.022790	1.279117	2.486901
H	-4.080253	2.197984	-1.549713
H	-5.550839	2.806789	0.958558
H	-5.792129	1.260857	0.161252
H	-5.353262	1.314194	1.865543

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	1.340441
F2	C24	1.331557
F3	C24	1.333316
O4	C20	1.407177
O4	C14	1.345363
O5	C14	1.208129
O6	C15	1.216299
N7	H35	1.009077
N7	C14	1.350619
N7	C9	1.446080
N8	C15	1.356977
N8	C11	1.439510
N8	H36	1.004523
C9	C10	1.536339
C9	H25	1.092150
C9	C11	1.540687
C10	H26	1.094602
C10	C13	1.526118
C10	C12	1.526291
C11	H28	1.089586
C11	H27	1.090986
C12	H30	1.090206
C12	H31	1.091496
C12	H29	1.091615
C13	H33	1.090562
C13	H32	1.090461
C13	H34	1.091192
C15	C16	1.493902
C16	C18	1.392519
C16	C17	1.391631
C17	C21	1.386892
C17	H37	1.083263
C18	H38	1.081470
C18	C22	1.381615
C19	C21	1.390024
C19	C23	1.499431
C19	C22	1.393632
C20	H40	1.093232
C20	H39	1.093006
C20	C24	1.511539
C21	H41	1.083284
C22	H42	1.083483
C23	H45	1.089080
C23	H43	1.091679
C23	H44	1.090061

Total SCF energy

	Value	Units
Total Energy	-1257.29060760	Eh
Nuclear Repulsion	2264.92455429	Eh
Electronic Energy	-3522.21516189	Eh
One Electron Energy	-6225.17355668	Eh
Two Electron Energy	2702.95839478	Eh
Potential Energy	-2509.55009430	Eh
Kinetic Energy	1252.25948670	Eh
Virial Ratio	2.00401763
Dispersion correction	-0.024054828	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.28527	-24.85215	0.43311
y	25.80443	-25.02801	0.77642
z	8.01347	-7.06146	0.95201
μ [Debye]			3.31092

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.2906076	Eh
Final Single Point Energy	-1257.31466243
Nuclear Repulsion	2264.92455429	Eh
Dispersion correction	-0.024054828	Eh

Report data

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