tolprocarb_CONF397_water

Title:	tolprocarb_CONF397_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399703
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_CONF397_water
F	-0.774654	-4.082905	-0.840393
F	-0.516441	-3.359854	1.165083
F	-2.501792	-3.636108	0.370982
O	0.002622	-1.438581	-0.883514
O	0.477238	-0.497032	1.116408
O	1.000834	2.820278	1.259813
N	2.011086	-0.566357	-0.570644
N	1.179320	2.063097	-0.854310
C	2.909840	0.463152	-0.073764
C	4.369166	0.029631	-0.250669
C	2.599308	1.793093	-0.786950
C	4.673219	-1.211671	0.580596
C	5.331015	1.154284	0.122495
C	0.812416	-0.796371	-0.011421
C	0.465430	2.419654	0.229065
C	-1.016067	2.271928	0.138095
C	-1.709087	2.133056	-1.062151
C	-1.734644	2.205535	1.331183
C	-3.801056	1.855542	0.124458
C	-1.290312	-1.808431	-0.454506
C	-3.080781	1.930324	-1.064476
C	-3.101662	1.995602	1.322552
C	-5.284866	1.655567	0.124377
C	-1.266250	-3.229040	0.064995
H	2.720619	0.581723	0.994681
H	4.520456	-0.211450	-1.310117
H	3.105454	2.617502	-0.289184
H	2.972238	1.757397	-1.811348
H	5.708603	-1.524300	0.438338
H	4.533540	-1.010106	1.645289
H	4.039198	-2.057112	0.315809
H	5.147528	1.510621	1.138805
H	6.361229	0.798612	0.081426
H	5.261247	2.008974	-0.550082
H	2.109925	-0.797100	-1.551087
H	0.690677	1.625952	-1.619952
H	-1.204052	2.196349	-2.017842
H	-1.221515	2.303715	2.278346
H	-1.940323	-1.760277	-1.328156
H	-1.694083	-1.140119	0.308104
H	-3.598288	1.829818	-2.010552
H	-3.635131	1.935543	2.263611
H	-5.589279	0.931971	0.880660
H	-5.801692	2.590135	0.351562
H	-5.644113	1.308811	-0.843280

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	1.338088
F2	C24	1.337729
F3	C24	1.336374
O4	C20	1.411565
O4	C14	1.352311
O5	C14	1.214062
O6	C15	1.228657
N7	C14	1.342552
N7	C9	1.454145
N7	H35	1.012067
N8	C15	1.345538
N8	C11	1.446999
N8	H36	1.008006
C9	H25	1.091530
C9	C10	1.532602
C9	C11	1.540717
C10	H26	1.097014
C10	C12	1.524559
C10	C13	1.526188
C11	H27	1.087936
C11	H28	1.090753
C12	H30	1.092570
C12	H29	1.090869
C12	H31	1.089433
C13	H33	1.090656
C13	H32	1.092488
C13	H34	1.089827
C15	C16	1.491621
C16	C17	1.392894
C16	C18	1.394353
C17	H37	1.082780
C17	C21	1.386597
C18	H38	1.081692
C18	C22	1.383071
C19	C21	1.392104
C19	C22	1.394345
C19	C23	1.497225
C20	C24	1.512809
C20	H39	1.089999
C20	H40	1.091442
C21	H41	1.083040
C22	H42	1.083415
C23	H43	1.090056
C23	H45	1.088879
C23	H44	1.091851

Solvation input


CPCM Dielectric	-0.05891377Eh
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	-1257.30965194	Eh
Nuclear Repulsion	2260.73915659	Eh
Electronic Energy	-3518.04880852	Eh
One Electron Energy	-6217.44653617	Eh
Two Electron Energy	2699.39772764	Eh
Potential Energy	-2509.50046745	Eh
Kinetic Energy	1252.19081551	Eh
Virial Ratio	2.00408790
Dispersion correction	-0.024033287	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.36484	-19.71817	-0.35333
y	25.08238	-25.20470	-0.12233
z	-4.00890	0.37728	-3.63162
μ [Debye]			9.27964

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.30965194	Eh
Final Single Point Energy	-1257.33368523
CPCM Dielectric	-0.05891377	Eh
Nuclear Repulsion	2260.73915659	Eh
Dispersion correction	-0.024033287	Eh

Report data

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