tolprocarb_CONF68_gas

Title:	tolprocarb_CONF68_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399890
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_CONF68_gas
F	-0.383512	-3.969485	0.420345
F	-2.518361	-3.760776	0.167502
F	-1.202036	-3.610872	-1.536492
O	0.007348	-1.344727	-0.440135
O	0.659456	-0.934975	1.684817
O	0.912625	2.027178	-1.584319
N	2.035073	-0.536721	-0.091577
N	1.265447	2.032377	0.650464
C	3.000598	0.253202	0.639934
C	4.434550	-0.087851	0.207971
C	2.676455	1.761433	0.540067
C	5.453698	0.689634	1.036529
C	4.692876	0.107113	-1.283788
C	0.888357	-0.936123	0.500734
C	0.469866	2.059236	-0.452449
C	-0.999761	2.111750	-0.193657
C	-1.557534	2.622768	0.974001
C	-1.851178	1.637080	-1.186674
C	-3.787325	2.149627	0.168483
C	-1.245363	-1.811654	-0.006617
C	-2.931254	2.643212	1.148005
C	-3.222406	1.647948	-1.001381
C	-5.272715	2.148165	0.373766
C	-1.328950	-3.304195	-0.243351
H	2.901012	-0.042618	1.686323
H	4.565337	-1.151457	0.430241
H	3.200991	2.298420	1.331919
H	3.017518	2.175062	-0.407726
H	6.461137	0.316216	0.851717
H	5.457556	1.752891	0.789463
H	5.262702	0.595480	2.107174
H	4.558707	1.143053	-1.598730
H	5.719320	-0.170533	-1.525688
H	4.048655	-0.516319	-1.904728
H	2.004250	-0.418050	-1.092956
H	0.833593	1.813464	1.533165
H	-0.929778	3.045383	1.748888
H	-1.428501	1.262241	-2.109190
H	-2.016203	-1.306260	-0.591631
H	-1.417604	-1.599678	1.049552
H	-3.344652	3.060584	2.058158
H	-3.867615	1.271872	-1.786531
H	-5.598890	3.012979	0.950743
H	-5.809218	2.158609	-0.574142
H	-5.591555	1.257081	0.918243

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	1.333025
F2	C24	1.338643
F3	C24	1.335055
O4	C20	1.405434
O4	C14	1.352172
O5	C14	1.206006
O6	C15	1.215810
N7	H35	1.008857
N7	C14	1.351041
N7	C9	1.446141
N8	C15	1.360179
N8	C11	1.441021
N8	H36	1.006768
C9	C10	1.535945
C9	H25	1.091951
C9	C11	1.545899
C10	H26	1.094425
C10	C13	1.526463
C10	C12	1.526320
C11	H28	1.088910
C11	H27	1.091111
C12	H29	1.090197
C12	H30	1.091591
C12	H31	1.091616
C13	H34	1.090530
C13	H33	1.090500
C13	H32	1.091037
C15	C16	1.493163
C16	C18	1.391512
C16	C17	1.391285
C17	H37	1.083112
C17	C21	1.384847
C18	C22	1.383733
C18	H38	1.081756
C19	C22	1.392622
C19	C23	1.499509
C19	C21	1.391383
C20	C24	1.513509
C20	H40	1.090914
C20	H39	1.091723
C21	H41	1.083271
C22	H42	1.083600
C23	H43	1.089585
C23	H44	1.089254
C23	H45	1.091854

Total SCF energy

	Value	Units
Total Energy	-1257.29025235	Eh
Nuclear Repulsion	2251.36740273	Eh
Electronic Energy	-3508.65765508	Eh
One Electron Energy	-6197.79071424	Eh
Two Electron Energy	2689.13305916	Eh
Potential Energy	-2509.54995511	Eh
Kinetic Energy	1252.25970276	Eh
Virial Ratio	2.00401718
Dispersion correction	-0.023937193	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.52402	-20.55461	-0.03059
y	29.92246	-28.96795	0.95451
z	4.35827	-3.71406	0.64421
μ [Debye]			2.92807

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.29025235	Eh
Final Single Point Energy	-1257.31418954
Nuclear Repulsion	2251.36740273	Eh
Dispersion correction	-0.023937193	Eh

Report data

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