tolprocarb_CONF86_gas

Title:	tolprocarb_CONF86_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399877
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_CONF86_gas
F	-1.333721	-3.702390	-0.528628
F	-3.102136	-2.712925	0.215092
F	-2.032761	-1.904612	-1.474486
O	0.173597	-1.429986	0.056803
O	0.943335	-0.636757	2.013937
O	0.996773	1.947280	-1.615369
N	2.193214	-0.516154	0.106859
N	1.452597	2.110686	0.591430
C	3.208984	0.357689	0.652227
C	4.601217	-0.024007	0.126803
C	2.859612	1.849669	0.425444
C	5.680186	0.847116	0.764789
C	4.715270	0.003683	-1.395457
C	1.098144	-0.835411	0.832200
C	0.603891	1.996953	-0.465906
C	-0.850320	1.881483	-0.137928
C	-1.400857	2.200589	1.098831
C	-1.687388	1.363898	-1.123749
C	-3.580056	1.438951	0.378170
C	-1.065164	-1.688955	0.676396
C	-2.746958	1.982293	1.350126
C	-3.026815	1.142677	-0.866078
C	-5.030048	1.169547	0.648784
C	-1.880879	-2.508063	-0.296115
H	3.212041	0.177954	1.729325
H	4.770034	-1.055171	0.452696
H	3.421118	2.462487	1.132172
H	3.140691	2.175467	-0.574495
H	6.671840	0.462995	0.525974
H	5.641635	1.876909	0.405836
H	5.592448	0.868506	1.852472
H	5.727174	-0.265263	-1.700075
H	4.047397	-0.710319	-1.878697
H	4.505527	0.989847	-1.811635
H	2.099022	-0.555625	-0.896566
H	1.080703	1.929196	1.508646
H	-0.798772	2.639695	1.884394
H	-1.272150	1.119208	-2.091368
H	-1.598079	-0.761270	0.903345
H	-0.948885	-2.251424	1.605868
H	-3.152684	2.237094	2.321312
H	-3.653806	0.721871	-1.642700
H	-5.298059	1.393756	1.679999
H	-5.670277	1.771205	0.001944
H	-5.276325	0.123394	0.461792

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	1.334114
F2	C24	1.339690
F3	C24	1.332584
O4	C20	1.409074
O4	C14	1.345194
O5	C14	1.208276
O6	C15	1.215767
N7	H35	1.008609
N7	C9	1.446657
N7	C14	1.351748
N8	C15	1.360587
N8	H36	1.006245
N8	C11	1.440615
C9	C10	1.536254
C9	H25	1.091995
C9	C11	1.549031
C10	H26	1.094534
C10	C13	1.526778
C10	C12	1.526452
C11	H28	1.088590
C11	H27	1.091008
C12	H29	1.089935
C12	H31	1.091426
C12	H30	1.091241
C13	H33	1.090584
C13	H32	1.090447
C13	H34	1.090741
C15	C16	1.495203
C16	C17	1.390860
C16	C18	1.392990
C17	C21	1.386647
C17	H37	1.082788
C18	C22	1.381810
C18	H38	1.081010
C19	C22	1.393559
C19	C23	1.499429
C19	C21	1.390673
C20	H39	1.093665
C20	H40	1.092616
C20	C24	1.510664
C21	H41	1.082931
C22	H42	1.083207
C23	H44	1.091003
C23	H43	1.088808
C23	H45	1.090896

Total SCF energy

	Value	Units
Total Energy	-1257.28953761	Eh
Nuclear Repulsion	2309.25688586	Eh
Electronic Energy	-3566.54642347	Eh
One Electron Energy	-6313.54324182	Eh
Two Electron Energy	2746.99681834	Eh
Potential Energy	-2509.55120627	Eh
Kinetic Energy	1252.26166866	Eh
Virial Ratio	2.00401503
Dispersion correction	-0.026097228	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.79200	-26.48377	0.30823
y	21.52432	-21.13576	0.38856
z	6.14191	-5.29692	0.84499
μ [Debye]			2.49043

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.28953761	Eh
Final Single Point Energy	-1257.31563484
Nuclear Repulsion	2309.25688586	Eh
Dispersion correction	-0.026097228	Eh

Report data

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