tolprocarb_CONF121_water

Title:	tolprocarb_CONF121_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399745
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_CONF121_water
F	-1.336076	-2.083128	-0.247108
F	-0.615216	-3.940720	-1.038278
F	-2.074014	-3.947081	0.550552
O	1.253558	-2.703578	0.597627
O	0.883470	-0.807221	1.779471
O	0.725613	3.615998	-0.546726
N	2.327238	-0.870915	0.015360
N	0.682808	1.404122	-1.020482
C	2.749409	0.518033	0.003422
C	4.278842	0.644208	0.019581
C	2.110015	1.239616	-1.184998
C	4.959206	0.025389	-1.197334
C	4.852062	0.076986	1.311914
C	1.441124	-1.387290	0.868679
C	0.112726	2.552289	-0.622589
C	-1.340695	2.490642	-0.298009
C	-1.917681	1.398849	0.344580
C	-2.139973	3.590965	-0.601750
C	-4.076317	2.493600	0.347637
C	0.117209	-3.345083	1.133142
C	-3.266348	1.406917	0.666755
C	-3.489941	3.582651	-0.297051
C	-5.527890	2.510452	0.716945
C	-0.981754	-3.329866	0.093209
H	2.376021	0.983166	0.917247
H	4.481467	1.720066	0.005141
H	2.564235	2.220669	-1.308064
H	2.293208	0.685803	-2.107127
H	6.034574	0.202526	-1.154804
H	4.818093	-1.056966	-1.240901
H	4.600877	0.448974	-2.136389
H	5.927046	0.254212	1.366969
H	4.395820	0.540980	2.188385
H	4.694796	-1.000535	1.385227
H	2.660162	-1.463872	-0.732004
H	0.113311	0.572336	-1.064913
H	-1.317255	0.545820	0.633338
H	-1.711719	4.453210	-1.096443
H	-0.238487	-2.883285	2.055112
H	0.391809	-4.377045	1.351761
H	-3.693109	0.553391	1.179391
H	-4.099001	4.439106	-0.560258
H	-5.678488	3.015841	1.673322
H	-6.123537	3.043243	-0.023698
H	-5.928857	1.502664	0.816959

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	1.340043
F2	C24	1.337070
F3	C24	1.335346
O4	C14	1.356932
O4	C20	1.410530
O5	C14	1.215319
O6	C15	1.229985
N7	H35	1.010440
N7	C14	1.334164
N7	C9	1.451739
N8	C11	1.446045
N8	H36	1.009044
N8	C15	1.342237
C9	H25	1.091258
C9	C10	1.534714
C9	C11	1.530310
C10	H26	1.094868
C10	C12	1.525357
C10	C13	1.523301
C11	H27	1.088084
C11	H28	1.091142
C12	H31	1.090710
C12	H30	1.092384
C12	H29	1.090689
C13	H34	1.091402
C13	H32	1.090885
C13	H33	1.091627
C15	C16	1.490498
C16	C18	1.393490
C16	C17	1.392065
C17	H37	1.082382
C17	C21	1.386638
C18	C22	1.383952
C18	H38	1.082400
C19	C22	1.394809
C19	C23	1.497911
C19	C21	1.392396
C20	H40	1.090021
C20	H39	1.090782
C20	C24	1.513080
C21	H41	1.083248
C22	H42	1.083396
C23	H45	1.089226
C23	H44	1.089593
C23	H43	1.092133

Solvation input


CPCM Dielectric	-0.05026587Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1257.31122028	Eh
Nuclear Repulsion	2199.55872340	Eh
Electronic Energy	-3456.86994369	Eh
One Electron Energy	-6094.27905534	Eh
Two Electron Energy	2637.40911165	Eh
Potential Energy	-2509.49558650	Eh
Kinetic Energy	1252.18436622	Eh
Virial Ratio	2.00409433
Dispersion correction	-0.021997615	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.19235	-18.69161	0.50074
y	22.35985	-24.78042	-2.42058
z	1.78283	-2.48064	-0.69782
μ [Debye]			6.52845

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31122028	Eh
Final Single Point Energy	-1257.3332179
CPCM Dielectric	-0.05026587	Eh
Nuclear Repulsion	2199.5587234	Eh
Dispersion correction	-0.021997615	Eh

Report data

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