tolprocarb_CONF35_gas

Title:	tolprocarb_CONF35_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399910
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_CONF35_gas
F	-2.264229	-3.721949	0.791394
F	-0.785746	-3.944626	-0.765584
F	-0.161022	-3.547099	1.251089
O	0.038144	-1.287178	-0.402620
O	0.619527	-0.583790	1.665717
O	0.809772	2.104455	-1.777737
N	2.021453	-0.354719	-0.120075
N	1.215796	2.267863	0.443024
C	2.969688	0.514707	0.537820
C	4.411904	0.190736	0.123556
C	2.625450	2.002710	0.315852
C	4.624698	0.207289	-1.389443
C	4.860527	-1.143018	0.710866
C	0.877697	-0.724334	0.496382
C	0.393725	2.192604	-0.638691
C	-1.070496	2.200589	-0.343299
C	-1.926151	1.643910	-1.290082
C	-1.619542	2.730817	0.819379
C	-3.845709	2.118727	0.102308
C	-1.191071	-1.772279	0.075468
C	-3.289788	1.596434	-1.063456
C	-2.987230	2.689340	1.036145
C	-5.328814	2.099788	0.324076
C	-1.090612	-3.261697	0.341341
H	2.878908	0.309232	1.606695
H	5.036141	0.980341	0.558533
H	3.174241	2.603317	1.044762
H	2.937188	2.336996	-0.672149
H	5.686306	0.121924	-1.622187
H	4.131403	-0.638171	-1.873690
H	4.263406	1.120644	-1.863542
H	5.896838	-1.358143	0.447813
H	4.788385	-1.147151	1.799387
H	4.245717	-1.962492	0.336219
H	2.007722	-0.350543	-1.128737
H	0.809556	2.082213	1.345444
H	-1.511201	1.246305	-2.206514
H	-0.992074	3.208053	1.562036
H	-1.934297	-1.594698	-0.703075
H	-1.511709	-1.258056	0.983118
H	-3.937533	1.152215	-1.810207
H	-3.392660	3.114175	1.946327
H	-5.579161	2.139654	1.383485
H	-5.803885	2.958199	-0.154867
H	-5.786594	1.203359	-0.093278

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	1.338565
F2	C24	1.335896
F3	C24	1.331628
O4	C20	1.405297
O4	C14	1.352718
O5	C14	1.205715
O6	C15	1.215850
N7	H35	1.008764
N7	C14	1.350856
N7	C9	1.444949
N8	C15	1.360725
N8	C11	1.440001
N8	H36	1.006906
C9	H25	1.092225
C9	C11	1.543348
C9	C10	1.535109
C10	C12	1.527979
C10	C13	1.524826
C10	H26	1.096519
C11	H28	1.088611
C11	H27	1.092342
C12	H31	1.090651
C12	H30	1.092080
C12	H29	1.090169
C13	H34	1.090820
C13	H33	1.090917
C13	H32	1.090604
C15	C16	1.493741
C16	C18	1.390832
C16	C17	1.392277
C17	C21	1.383156
C17	H37	1.081721
C18	C22	1.385380
C18	H38	1.083056
C19	C21	1.393142
C19	C23	1.499713
C19	C22	1.390912
C20	C24	1.516294
C20	H40	1.091358
C20	H39	1.090894
C21	H41	1.083763
C22	H42	1.083185
C23	H44	1.091764
C23	H43	1.089316
C23	H45	1.089648

Total SCF energy

	Value	Units
Total Energy	-1257.29111261	Eh
Nuclear Repulsion	2262.51791011	Eh
Electronic Energy	-3519.80902273	Eh
One Electron Energy	-6220.21107986	Eh
Two Electron Energy	2700.40205714	Eh
Potential Energy	-2509.54719581	Eh
Kinetic Energy	1252.25608319	Eh
Virial Ratio	2.00402077
Dispersion correction	-0.024101874	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.25790	-17.36093	-0.10303
y	25.98534	-25.09126	0.89408
z	-1.50226	1.89338	0.39112
μ [Debye]			2.49429

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.29111261	Eh
Final Single Point Energy	-1257.31521449
Nuclear Repulsion	2262.51791011	Eh
Dispersion correction	-0.024101874	Eh

Report data

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