tolprocarb_CONF5_gas

Title:	tolprocarb_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399901
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_CONF5_gas
F	-2.404312	-3.684064	0.580007
F	-0.945643	-3.886508	-0.998931
F	-0.294220	-3.625388	1.030903
O	-0.030144	-1.287670	-0.554062
O	0.669086	-0.715436	1.518270
O	0.778858	2.184494	-1.734753
N	1.975502	-0.389559	-0.321080
N	1.245874	2.167086	0.478353
C	2.990201	0.395030	0.344654
C	4.371576	0.098616	-0.251887
C	2.649342	1.904004	0.294106
C	4.710105	-1.385314	-0.153554
C	5.456157	0.931772	0.426909
C	0.862068	-0.787288	0.329833
C	0.394120	2.184497	-0.581540
C	-1.061888	2.175153	-0.246266
C	-1.946674	1.724455	-1.219648
C	-1.575470	2.585538	0.981503
C	-3.823783	2.054825	0.268717
C	-1.258353	-1.746975	-0.047963
C	-3.305462	1.658961	-0.960456
C	-2.935131	2.527132	1.231261
C	-5.293241	1.978219	0.558199
C	-1.214544	-3.250737	0.144275
H	2.994868	0.073984	1.389612
H	4.345352	0.381042	-1.312880
H	3.209144	2.431197	1.067671
H	2.947474	2.326583	-0.665670
H	5.685516	-1.587526	-0.597343
H	4.749574	-1.707516	0.889159
H	3.977911	-2.010059	-0.662404
H	6.438830	0.668559	0.035229
H	5.328145	2.002856	0.271603
H	5.475547	0.748187	1.503751
H	1.922903	-0.324299	-1.326677
H	0.863539	1.921316	1.376598
H	-1.561039	1.426556	-2.185323
H	-0.925556	2.985257	1.750117
H	-2.022107	-1.503955	-0.788137
H	-1.523786	-1.262843	0.893400
H	-3.976703	1.302279	-1.732477
H	-3.313124	2.861451	2.189969
H	-5.508635	1.210100	1.302956
H	-5.670738	2.922476	0.951683
H	-5.867531	1.738717	-0.335461

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	1.339098
F2	C24	1.335452
F3	C24	1.331717
O4	C20	1.405558
O4	C14	1.351923
O5	C14	1.206146
O6	C15	1.215699
N7	C9	1.445128
N7	H35	1.009084
N7	C14	1.349671
N8	C15	1.359839
N8	H36	1.006691
N8	C11	1.439751
C9	C11	1.547819
C9	C10	1.533597
C9	H25	1.093174
C10	C12	1.525228
C10	H26	1.098252
C10	C13	1.526836
C11	H28	1.090241
C11	H27	1.090740
C12	H30	1.092072
C12	H31	1.088734
C12	H29	1.090534
C13	H34	1.092551
C13	H33	1.089829
C13	H32	1.090110
C15	C16	1.494140
C16	C17	1.390485
C16	C18	1.392695
C17	C21	1.384837
C17	H37	1.081659
C18	H38	1.083019
C18	C22	1.383643
C19	C21	1.391485
C19	C23	1.499658
C19	C22	1.392576
C20	H40	1.091331
C20	C24	1.516633
C20	H39	1.090980
C21	H41	1.083422
C22	H42	1.083406
C23	H44	1.090392
C23	H45	1.088944
C23	H43	1.091359

Total SCF energy

	Value	Units
Total Energy	-1257.29089650	Eh
Nuclear Repulsion	2258.48767327	Eh
Electronic Energy	-3515.77856977	Eh
One Electron Energy	-6212.12082346	Eh
Two Electron Energy	2696.34225369	Eh
Potential Energy	-2509.54886249	Eh
Kinetic Energy	1252.25796599	Eh
Virial Ratio	2.00401908
Dispersion correction	-0.023984466	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.67791	-19.74369	-0.06579
y	26.52477	-25.70692	0.81785
z	2.25927	-1.81482	0.44445
μ [Debye]			2.37185

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.2908965	Eh
Final Single Point Energy	-1257.31488097
Nuclear Repulsion	2258.48767327	Eh
Dispersion correction	-0.023984466	Eh

Report data

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