tolprocarb_CONF142_gas

Title:	tolprocarb_CONF142_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399925
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_CONF142_gas
F	-0.357973	-5.658580	-0.142844
F	-0.157863	-4.384710	-1.873413
F	1.425620	-4.469952	-0.422229
O	-0.070464	-2.118709	-0.214067
O	1.209903	-1.914326	1.642616
O	-0.152474	1.696195	-1.647490
N	1.324064	-0.412137	-0.059281
N	0.734766	2.409978	0.303963
C	2.274636	0.473158	0.580195
C	3.723528	-0.023599	0.417435
C	2.060602	1.893993	0.055712
C	4.693964	0.769714	1.287290
C	4.183935	-0.057628	-1.035236
C	0.867938	-1.513748	0.558514
C	-0.282031	2.272234	-0.581702
C	-1.586970	2.865203	-0.170989
C	-1.693079	3.948997	0.693045
C	-2.751157	2.317675	-0.704057
C	-4.103679	3.896508	0.530134
C	-0.561006	-3.359660	0.219434
C	-2.936861	4.456642	1.036253
C	-3.987707	2.820362	-0.348542
C	-5.453907	4.428417	0.907734
C	0.100090	-4.474058	-0.566536
H	2.054054	0.472522	1.653379
H	3.718767	-1.050472	0.793962
H	2.779839	2.562861	0.529719
H	2.245252	1.946227	-1.017491
H	4.354816	0.822957	2.323579
H	5.676057	0.296381	1.292994
H	4.837629	1.790642	0.927556
H	4.293745	0.943522	-1.457245
H	5.156530	-0.543932	-1.115186
H	3.492004	-0.615448	-1.666614
H	0.919606	-0.141016	-0.944390
H	0.514565	2.695747	1.242231
H	-0.806671	4.435376	1.082056
H	-2.677816	1.490613	-1.397178
H	-1.635275	-3.380862	0.027643
H	-0.392174	-3.519454	1.285948
H	-2.997549	5.308758	1.702024
H	-4.882656	2.372807	-0.764317
H	-6.035934	3.677380	1.444156
H	-5.377494	5.305005	1.549137
H	-6.029507	4.711888	0.025773

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	1.338816
F2	C24	1.335084
F3	C24	1.333368
O4	C20	1.403037
O4	C14	1.357740
O5	C14	1.205272
O6	C15	1.218405
N7	C14	1.342858
N7	H35	1.010203
N7	C9	1.447848
N8	C11	1.444199
N8	H36	1.005236
N8	C15	1.355453
C9	H25	1.095619
C9	C11	1.529596
C9	C10	1.540307
C10	H26	1.093738
C10	C13	1.524266
C10	C12	1.525693
C11	H28	1.090224
C11	H27	1.090582
C12	H31	1.091944
C12	H29	1.091674
C12	H30	1.090222
C13	H34	1.090216
C13	H33	1.090332
C13	H32	1.091994
C15	C16	1.491028
C16	C17	1.390116
C16	C18	1.392580
C17	C21	1.386538
C17	H37	1.083334
C18	C22	1.381355
C18	H38	1.081585
C19	C22	1.394135
C19	C21	1.389738
C19	C23	1.499541
C20	C24	1.515480
C20	H40	1.091554
C20	H39	1.091461
C21	H41	1.083068
C22	H42	1.083563
C23	H45	1.090654
C23	H44	1.088872
C23	H43	1.091128

Total SCF energy

	Value	Units
Total Energy	-1257.29311737	Eh
Nuclear Repulsion	2140.79786821	Eh
Electronic Energy	-3398.09098557	Eh
One Electron Energy	-5976.90232408	Eh
Two Electron Energy	2578.81133851	Eh
Potential Energy	-2509.54758634	Eh
Kinetic Energy	1252.25446897	Eh
Virial Ratio	2.00402366
Dispersion correction	-0.020412083	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.54145	-8.15675	-0.61530
y	41.49520	-39.62591	1.86929
z	9.51865	-8.57709	0.94156
μ [Debye]			5.54518

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.29311737	Eh
Final Single Point Energy	-1257.31352945
Nuclear Repulsion	2140.79786821	Eh
Dispersion correction	-0.020412083	Eh

Report data

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