tolprocarb_CONF95_gas

Title:	tolprocarb_CONF95_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399870
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_CONF95_gas
F	-1.354964	-3.735658	-0.565095
F	-3.101428	-2.705662	0.175096
F	-2.007971	-1.920020	-1.510488
O	0.194655	-1.473023	0.022120
O	0.986757	-0.730170	1.990701
O	1.043314	1.982039	-1.550618
N	2.209882	-0.548789	0.071994
N	1.475244	2.052399	0.664916
C	3.238651	0.298680	0.633400
C	4.614369	-0.048023	0.044198
C	2.883910	1.802915	0.498732
C	5.709918	0.797003	0.689263
C	4.677476	0.056712	-1.477872
C	1.126532	-0.894003	0.801702
C	0.637626	1.978239	-0.404343
C	-0.819118	1.834981	-0.099418
C	-1.387251	2.075597	1.147341
C	-1.639715	1.367565	-1.123398
C	-3.548774	1.330644	0.358607
C	-1.042917	-1.730746	0.644719
C	-2.733342	1.827289	1.369906
C	-2.979059	1.117260	-0.894988
C	-4.992897	1.008979	0.600946
C	-1.873848	-2.528286	-0.332826
H	3.275153	0.060922	1.698519
H	4.799402	-1.093073	0.312107
H	3.435292	2.369636	1.250272
H	3.176812	2.192800	-0.474275
H	5.657898	0.763965	1.779146
H	6.694826	0.430639	0.399099
H	5.655303	1.843316	0.383245
H	5.682515	-0.180786	-1.828086
H	4.004705	-0.643536	-1.974495
H	4.439213	1.058060	-1.838912
H	2.104400	-0.558890	-0.930862
H	1.096998	1.834281	1.571545
H	-0.799610	2.475031	1.964423
H	-1.211411	1.185126	-2.099009
H	-1.565395	-0.801433	0.888295
H	-0.927029	-2.307379	1.565607
H	-3.152731	2.019428	2.349702
H	-3.592657	0.737525	-1.702879
H	-5.639481	1.525095	-0.109659
H	-5.176436	-0.060617	0.485123
H	-5.308493	1.291656	1.603930

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	1.334517
F2	C24	1.340298
F3	C24	1.332240
O4	C20	1.409126
O4	C14	1.345885
O5	C14	1.208345
O6	C15	1.215954
N7	C9	1.446287
N7	C14	1.351034
N7	H35	1.008439
N8	C15	1.360301
N8	H36	1.006291
N8	C11	1.440208
C9	H25	1.091943
C9	C10	1.536217
C9	C11	1.551354
C10	C13	1.526974
C10	H26	1.094597
C10	C12	1.526567
C11	H28	1.088368
C11	H27	1.090874
C12	H30	1.090166
C12	H29	1.091624
C12	H31	1.091513
C13	H32	1.090485
C13	H33	1.090689
C13	H34	1.090787
C15	C16	1.495194
C16	C17	1.391071
C16	C18	1.392980
C17	C21	1.386778
C17	H37	1.082817
C18	C22	1.381545
C18	H38	1.080993
C19	C22	1.393416
C19	C21	1.390795
C19	C23	1.499229
C20	H39	1.093588
C20	H40	1.092690
C20	C24	1.510666
C21	H41	1.082961
C22	H42	1.083231
C23	H44	1.091392
C23	H43	1.090599
C23	H45	1.088799

Total SCF energy

	Value	Units
Total Energy	-1257.28923416	Eh
Nuclear Repulsion	2313.36979651	Eh
Electronic Energy	-3570.65903067	Eh
One Electron Energy	-6321.76394891	Eh
Two Electron Energy	2751.10491824	Eh
Potential Energy	-2509.54757868	Eh
Kinetic Energy	1252.25834452	Eh
Virial Ratio	2.00401745
Dispersion correction	-0.026291475	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.81565	-26.51894	0.29672
y	21.18719	-20.84407	0.34313
z	5.93126	-5.11354	0.81772
μ [Debye]			2.37688

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.28923416	Eh
Final Single Point Energy	-1257.31552564
Nuclear Repulsion	2313.36979651	Eh
Dispersion correction	-0.026291475	Eh

Report data

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