tolprocarb_CONF44_gas

Title:	tolprocarb_CONF44_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399905
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_CONF44_gas
F	-1.148701	-3.557384	-1.368577
F	-2.681247	-3.321987	0.132102
F	-2.179041	-1.678087	-1.174291
O	0.398827	-1.633432	-0.149407
O	1.253180	-0.971016	1.822265
O	0.702210	1.877832	-1.644297
N	2.284137	-0.470464	-0.151949
N	1.309028	2.032964	0.521521
C	3.237891	0.465684	0.398939
C	4.614572	0.283609	-0.251200
C	2.718417	1.916171	0.262545
C	5.131251	-1.138125	-0.058027
C	5.623378	1.289374	0.298608
C	1.313371	-1.008815	0.615825
C	0.390823	1.900193	-0.468234
C	-1.036240	1.784145	-0.043196
C	-2.018601	2.104700	-0.975535
C	-1.432727	1.313060	1.205294
C	-3.762624	1.503159	0.586459
C	-0.662797	-2.246255	0.542724
C	-3.357915	1.977336	-0.658916
C	-2.777505	1.173506	1.510913
C	-5.215962	1.316381	0.903784
C	-1.669543	-2.698943	-0.490026
H	3.329283	0.225664	1.461218
H	4.504866	0.471060	-1.327556
H	3.256240	2.566298	0.953337
H	2.909178	2.288862	-0.744688
H	5.253960	-1.366995	1.002811
H	4.455751	-1.880795	-0.479239
H	6.103162	-1.263443	-0.536624
H	5.360833	2.322112	0.069878
H	5.716798	1.198758	1.383514
H	6.610608	1.110199	-0.127585
H	2.114225	-0.428576	-1.146328
H	1.005115	2.045617	1.478684
H	-1.722301	2.453933	-1.955203
H	-0.705567	1.004661	1.946945
H	-1.155572	-1.553927	1.229363
H	-0.322377	-3.111441	1.118287
H	-4.105024	2.242316	-1.397382
H	-3.062380	0.795065	2.485370
H	-5.404825	1.362057	1.975618
H	-5.832267	2.075710	0.423324
H	-5.567064	0.344356	0.551816

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	1.334185
F2	C24	1.341183
F3	C24	1.330396
O4	C14	1.346149
O4	C20	1.407708
O5	C14	1.208532
O6	C15	1.216793
N7	H35	1.009660
N7	C9	1.445509
N7	C14	1.349698
N8	H36	1.004333
N8	C11	1.437737
N8	C15	1.356593
C9	H25	1.092886
C9	C10	1.533324
C9	C11	1.546729
C10	H26	1.098051
C10	C12	1.524992
C10	C13	1.526939
C11	H28	1.090783
C11	H27	1.090464
C12	H29	1.092161
C12	H30	1.088705
C12	H31	1.090583
C13	H33	1.092685
C13	H32	1.089860
C13	H34	1.090123
C15	C16	1.493530
C16	C18	1.392067
C16	C17	1.391778
C17	H37	1.081437
C17	C21	1.382111
C18	C22	1.386112
C18	H38	1.083475
C19	C23	1.499257
C19	C21	1.392692
C19	C22	1.390592
C20	C24	1.511634
C20	H39	1.092528
C20	H40	1.093483
C21	H41	1.083383
C22	H42	1.083484
C23	H44	1.089612
C23	H43	1.089304
C23	H45	1.091781

Total SCF energy

	Value	Units
Total Energy	-1257.29160260	Eh
Nuclear Repulsion	2277.90483045	Eh
Electronic Energy	-3535.19643305	Eh
One Electron Energy	-6251.10920295	Eh
Two Electron Energy	2715.91276991	Eh
Potential Energy	-2509.54564838	Eh
Kinetic Energy	1252.25404578	Eh
Virial Ratio	2.00402279
Dispersion correction	-0.024438564	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.47239	-26.10307	0.36931
y	21.00978	-20.51683	0.49295
z	9.65003	-8.75342	0.89661
μ [Debye]			2.76496

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.2916026	Eh
Final Single Point Energy	-1257.31604116
Nuclear Repulsion	2277.90483045	Eh
Dispersion correction	-0.024438564	Eh

Report data

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