tolprocarb_CONF12_gas

Title:	tolprocarb_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399930
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_CONF12_gas
F	-0.838289	-3.932313	-1.225925
F	0.145358	-3.808083	0.680978
F	-1.997577	-4.067211	0.589441
O	-0.033408	-1.314664	-0.505728
O	0.708576	-0.805783	1.569204
O	0.699373	2.167364	-1.695002
N	1.946161	-0.353209	-0.289336
N	1.163304	2.181991	0.518576
C	2.945740	0.447659	0.379093
C	4.333503	0.181664	-0.216366
C	2.571979	1.947855	0.335489
C	4.699264	-1.295957	-0.120954
C	5.399940	1.033946	0.467281
C	0.869106	-0.819723	0.373971
C	0.312959	2.192005	-0.542444
C	-1.141890	2.218111	-0.208810
C	-1.647752	2.717625	0.988425
C	-2.033876	1.728424	-1.156446
C	-3.906598	2.203751	0.297547
C	-1.165859	-1.952617	0.027073
C	-3.009619	2.711803	1.233692
C	-3.394448	1.713765	-0.899925
C	-5.379422	2.190616	0.580634
C	-0.954736	-3.454774	0.016279
H	2.956555	0.121487	1.422245
H	4.303477	0.466216	-1.276617
H	3.119658	2.484676	1.111119
H	2.861720	2.380286	-0.622560
H	4.740472	-1.620235	0.921088
H	3.980139	-1.932291	-0.634012
H	5.679692	-1.479414	-0.561862
H	5.251560	2.102815	0.314427
H	5.419769	0.847897	1.543726
H	6.388694	0.790841	0.077884
H	1.870952	-0.264631	-1.291755
H	0.781621	1.949955	1.420785
H	-0.988085	3.149945	1.730744
H	-1.652687	1.361299	-2.099767
H	-2.015910	-1.700992	-0.608903
H	-1.382521	-1.621809	1.044016
H	-3.382872	3.118675	2.165863
H	-4.072378	1.324907	-1.650243
H	-5.624993	1.467680	1.360415
H	-5.726493	3.165366	0.924687
H	-5.956802	1.927307	-0.304372

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	1.335917
F2	C24	1.332989
F3	C24	1.338324
O4	C20	1.404744
O4	C14	1.354019
O5	C14	1.206046
O6	C15	1.215859
N7	H35	1.009131
N7	C9	1.444765
N7	C14	1.348206
N8	C15	1.359761
N8	H36	1.006729
N8	C11	1.439689
C9	H25	1.093010
C9	C10	1.533366
C9	C11	1.546670
C10	H26	1.098182
C10	C12	1.525204
C10	C13	1.526776
C11	H28	1.090323
C11	H27	1.090748
C12	H29	1.092111
C12	H30	1.088710
C12	H31	1.090548
C13	H33	1.092585
C13	H32	1.089891
C13	H34	1.090121
C15	C16	1.492843
C16	C18	1.390484
C16	C17	1.392402
C17	H37	1.083097
C17	C21	1.383789
C18	C22	1.384621
C18	H38	1.081638
C19	C22	1.391518
C19	C23	1.499840
C19	C21	1.392500
C20	C24	1.516959
C20	H40	1.091123
C20	H39	1.091040
C21	H41	1.083423
C22	H42	1.083410
C23	H44	1.090398
C23	H45	1.089006
C23	H43	1.091329

Total SCF energy

	Value	Units
Total Energy	-1257.29143673	Eh
Nuclear Repulsion	2242.69838328	Eh
Electronic Energy	-3499.98982001	Eh
One Electron Energy	-6180.57618126	Eh
Two Electron Energy	2680.58636125	Eh
Potential Energy	-2509.55008320	Eh
Kinetic Energy	1252.25864647	Eh
Virial Ratio	2.00401897
Dispersion correction	-0.023284552	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.41752	-17.57848	-0.16096
y	28.58386	-27.70408	0.87978
z	3.76408	-3.22931	0.53477
μ [Debye]			2.64872

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.29143673	Eh
Final Single Point Energy	-1257.31472128
Nuclear Repulsion	2242.69838328	Eh
Dispersion correction	-0.023284552	Eh

Report data

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