tolprocarb_CONF85_gas

Title:	tolprocarb_CONF85_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399878
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_CONF85_gas
F	-2.674190	-3.442086	0.216943
F	-2.133933	-1.942694	-1.241823
F	-0.994844	-3.761867	-1.100551
O	0.369789	-1.691332	-0.011043
O	1.104437	-0.853155	1.940536
O	0.735728	1.595491	-1.816430
N	2.277610	-0.569892	0.000522
N	1.367764	2.058260	0.300544
C	3.201923	0.416480	0.514926
C	4.651140	0.067009	0.145020
C	2.772168	1.830976	0.079400
C	5.636542	1.024083	0.810299
C	4.901745	-0.010384	-1.358262
C	1.244919	-1.010861	0.750971
C	0.438478	1.803392	-0.655218
C	-0.986032	1.794594	-0.205816
C	-1.377140	1.515211	1.100064
C	-1.972888	2.013675	-1.163623
C	-3.709518	1.706476	0.490061
C	-0.755405	-2.205827	0.660246
C	-2.721256	1.472343	1.438985
C	-3.309676	1.981501	-0.816326
C	-5.164344	1.633575	0.846085
C	-1.640960	-2.838235	-0.388635
H	3.126168	0.361554	1.602960
H	4.825569	-0.930409	0.560745
H	3.342846	2.578189	0.632826
H	2.974000	1.993138	-0.978823
H	5.595820	2.025005	0.376828
H	5.449616	1.115329	1.881928
H	6.659114	0.666202	0.688354
H	5.929256	-0.319449	-1.552964
H	4.258080	-0.739509	-1.851766
H	4.759013	0.951417	-1.853532
H	2.162134	-0.624055	-1.000516
H	1.064832	2.227190	1.243316
H	-0.649088	1.278540	1.866379
H	-1.680777	2.208576	-2.186503
H	-1.318007	-1.421640	1.173544
H	-0.474891	-2.962503	1.397734
H	-3.002132	1.244303	2.460088
H	-4.059965	2.164969	-1.576171
H	-5.606722	0.701906	0.488432
H	-5.319067	1.676950	1.923206
H	-5.727053	2.451073	0.395182

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	1.341240
F2	C24	1.331520
F3	C24	1.333187
O4	C20	1.407621
O4	C14	1.345198
O5	C14	1.208169
O6	C15	1.216550
N7	H35	1.009131
N7	C14	1.350584
N7	C9	1.446339
N8	C15	1.357207
N8	C11	1.439762
N8	H36	1.004552
C9	C10	1.535966
C9	H25	1.092050
C9	C11	1.541159
C10	H26	1.094575
C10	C13	1.525991
C10	C12	1.526304
C11	H28	1.089435
C11	H27	1.091000
C12	H31	1.090231
C12	H29	1.091513
C12	H30	1.091630
C13	H33	1.090630
C13	H32	1.090509
C13	H34	1.091204
C15	C16	1.493743
C16	C18	1.392579
C16	C17	1.391525
C17	C21	1.386850
C17	H37	1.083195
C18	H38	1.081480
C18	C22	1.381540
C19	C21	1.389941
C19	C23	1.499529
C19	C22	1.393614
C20	H40	1.093222
C20	H39	1.093135
C20	C24	1.511390
C21	H41	1.083303
C22	H42	1.083494
C23	H45	1.090072
C23	H44	1.089041
C23	H43	1.091614

Total SCF energy

	Value	Units
Total Energy	-1257.29060525	Eh
Nuclear Repulsion	2269.58192452	Eh
Electronic Energy	-3526.87252977	Eh
One Electron Energy	-6234.45321602	Eh
Two Electron Energy	2707.58068625	Eh
Potential Energy	-2509.54763729	Eh
Kinetic Energy	1252.25703204	Eh
Virial Ratio	2.00401960
Dispersion correction	-0.024238020	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.71239	-25.29093	0.42146
y	24.91350	-24.21796	0.69554
z	7.39110	-6.46209	0.92900
μ [Debye]			3.13834

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.29060525	Eh
Final Single Point Energy	-1257.31484327
Nuclear Repulsion	2269.58192452	Eh
Dispersion correction	-0.024238020	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License