tolprocarb_CONF29_gas

Title:	tolprocarb_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399913
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_CONF29_gas
F	-1.839604	-4.192032	0.880875
F	-0.629250	-4.123190	-0.903329
F	0.293086	-3.886541	1.025158
O	0.094106	-1.454088	-0.303627
O	0.697215	-0.672772	1.729947
O	0.637002	2.106171	-1.929909
N	1.987817	-0.330451	-0.118249
N	1.127246	2.322660	0.265178
C	2.900291	0.608938	0.492223
C	4.364249	0.279724	0.166844
C	2.532500	2.056019	0.120344
C	4.659337	0.225434	-1.330517
C	4.787277	-1.020175	0.842167
C	0.915410	-0.801682	0.550079
C	0.265563	2.236023	-0.779187
C	-1.184238	2.331688	-0.434114
C	-1.711507	1.858995	0.763584
C	-2.051903	2.862917	-1.384328
C	-3.942491	2.491525	0.076168
C	-1.034419	-2.092482	0.237485
C	-3.074337	1.935008	1.008544
C	-3.406523	2.952622	-1.124828
C	-5.411363	2.608050	0.354773
C	-0.791048	-3.587847	0.308828
H	2.771950	0.498156	1.570764
H	4.960227	1.094130	0.596144
H	3.100479	2.741379	0.753572
H	2.805088	2.276124	-0.910707
H	4.159203	-0.619327	-1.808647
H	4.364025	1.132085	-1.859276
H	5.728029	0.091396	-1.498934
H	5.843051	-1.227619	0.664330
H	4.634847	-0.980919	1.921554
H	4.214374	-1.865537	0.459015
H	1.949414	-0.364164	-1.125866
H	0.759642	2.443165	1.192583
H	-1.078131	1.381463	1.501956
H	-1.654720	3.205605	-2.330322
H	-1.877586	-1.897472	-0.427220
H	-1.279720	-1.717311	1.232083
H	-3.467204	1.545981	1.940122
H	-4.063442	3.380248	-1.872976
H	-6.005927	2.398294	-0.534290
H	-5.729350	1.921315	1.138066
H	-5.666853	3.617539	0.682930

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	1.338562
F2	C24	1.334951
F3	C24	1.333302
O4	C20	1.404962
O4	C14	1.352401
O5	C14	1.206779
O6	C15	1.216137
N7	H35	1.008912
N7	C14	1.348621
N7	C9	1.444900
N8	C11	1.437642
N8	H36	1.004855
N8	C15	1.356725
C9	C10	1.535391
C9	H25	1.091785
C9	C11	1.538703
C10	H26	1.096697
C10	C12	1.527126
C10	C13	1.524713
C11	H28	1.088952
C11	H27	1.092381
C12	H29	1.091954
C12	H31	1.090153
C12	H30	1.090326
C13	H34	1.090715
C13	H33	1.090803
C13	H32	1.090558
C15	C16	1.493369
C16	C18	1.392104
C16	C17	1.391378
C17	C21	1.386755
C17	H37	1.083695
C18	H38	1.081709
C18	C22	1.382166
C19	C21	1.390226
C19	C23	1.499595
C19	C22	1.393651
C20	C24	1.516719
C20	H39	1.091234
C20	H40	1.090940
C21	H41	1.083293
C22	H42	1.083574
C23	H43	1.089925
C23	H45	1.091801
C23	H44	1.089160

Total SCF energy

	Value	Units
Total Energy	-1257.29251544	Eh
Nuclear Repulsion	2226.09754772	Eh
Electronic Energy	-3483.39006316	Eh
One Electron Energy	-6147.39033511	Eh
Two Electron Energy	2664.00027196	Eh
Potential Energy	-2509.54659761	Eh
Kinetic Energy	1252.25408217	Eh
Virial Ratio	2.00402349
Dispersion correction	-0.023134054	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.96493	-15.06820	-0.10327
y	29.46344	-28.37349	1.08994
z	-0.35575	0.84125	0.48550
μ [Debye]			3.04417

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.29251544	Eh
Final Single Point Energy	-1257.31564949
Nuclear Repulsion	2226.09754772	Eh
Dispersion correction	-0.023134054	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License