tolprocarb_CONF88_gas

Title:	tolprocarb_CONF88_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399876
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_CONF88_gas
F	-2.036509	-1.834955	-1.540470
F	-1.396967	-3.682797	-0.647529
F	-3.132897	-2.659103	0.125587
O	0.170368	-1.444578	-0.007846
O	0.980457	-0.761220	1.974753
O	1.011878	2.037627	-1.483380
N	2.191980	-0.534435	0.053233
N	1.473479	2.055022	0.727435
C	3.227056	0.293934	0.631935
C	4.599489	-0.043080	0.029586
C	2.878526	1.802188	0.537811
C	5.701538	0.771983	0.701621
C	4.663514	0.111398	-1.488096
C	1.111386	-0.893747	0.780867
C	0.621377	2.012621	-0.332059
C	-0.832603	1.878992	-0.010190
C	-1.380660	2.105772	1.247940
C	-1.672810	1.438662	-1.030436
C	-3.563127	1.405538	0.476202
C	-1.064799	-1.713188	0.615320
C	-2.727039	1.872634	1.484493
C	-3.012425	1.202561	-0.788003
C	-5.011582	1.112496	0.729568
C	-1.905059	-2.477847	-0.380494
H	3.266562	0.028064	1.690292
H	4.776794	-1.097842	0.262566
H	3.442297	2.348291	1.295458
H	3.161647	2.213110	-0.429483
H	5.652513	1.828912	0.433058
H	5.651233	0.700874	1.789861
H	6.683931	0.410583	0.396763
H	5.663583	-0.134031	-1.847334
H	3.976432	-0.557684	-2.007766
H	4.445878	1.129136	-1.815258
H	2.078275	-0.513069	-0.948672
H	1.104856	1.815278	1.632675
H	-0.776574	2.483286	2.063427
H	-1.259924	1.266775	-2.014690
H	-1.581158	-0.788330	0.887282
H	-0.946729	-2.315835	1.519068
H	-3.130725	2.054678	2.472814
H	-3.641841	0.843943	-1.593519
H	-5.654937	1.705351	0.077986
H	-5.236893	0.062600	0.535388
H	-5.294574	1.326718	1.758928

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	1.332717
F2	C24	1.334680
F3	C24	1.340357
O4	C20	1.409299
O4	C14	1.345733
O5	C14	1.208333
O6	C15	1.216000
N7	C9	1.446538
N7	C14	1.351384
N7	H35	1.008563
N8	C15	1.360295
N8	H36	1.006389
N8	C11	1.440153
C9	H25	1.091956
C9	C10	1.536221
C9	C11	1.550859
C10	C13	1.526866
C10	H26	1.094641
C10	C12	1.526588
C11	H28	1.088426
C11	H27	1.090915
C12	H31	1.090250
C12	H30	1.091720
C12	H29	1.091617
C13	H32	1.090608
C13	H33	1.090784
C13	H34	1.090959
C15	C16	1.495164
C16	C17	1.390930
C16	C18	1.393105
C17	C21	1.386740
C17	H37	1.082800
C18	C22	1.381697
C18	H38	1.081099
C19	C22	1.393803
C19	C21	1.390637
C19	C23	1.499363
C20	H39	1.093596
C20	H40	1.092650
C20	C24	1.510757
C21	H41	1.082996
C22	H42	1.083341
C23	H44	1.091216
C23	H43	1.090845
C23	H45	1.088833

Total SCF energy

	Value	Units
Total Energy	-1257.28943695	Eh
Nuclear Repulsion	2311.17176682	Eh
Electronic Energy	-3568.46120377	Eh
One Electron Energy	-6317.37773213	Eh
Two Electron Energy	2748.91652836	Eh
Potential Energy	-2509.54116043	Eh
Kinetic Energy	1252.25172348	Eh
Virial Ratio	2.00402292
Dispersion correction	-0.026193336	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.96812	-26.66249	0.30564
y	21.04167	-20.70397	0.33770
z	6.51393	-5.67767	0.83626
μ [Debye]			2.42044

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.28943695	Eh
Final Single Point Energy	-1257.31563029
Nuclear Repulsion	2311.17176682	Eh
Dispersion correction	-0.026193336	Eh

Report data

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