tolprocarb_CONF81_water

Title:	tolprocarb_CONF81_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399671
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_CONF81_water
F	-0.882386	-3.789539	-1.544233
F	-0.355858	-3.722059	0.536480
F	-2.435180	-3.743600	-0.045826
O	0.016455	-1.264499	-0.746518
O	0.477734	-0.858071	1.428170
O	0.708317	2.057234	-1.715531
N	2.019408	-0.492921	-0.214608
N	1.263286	2.142660	0.475346
C	2.931772	0.327663	0.563086
C	4.389998	-0.081951	0.314018
C	2.660357	1.817970	0.299843
C	5.330122	0.624375	1.284816
C	4.852448	0.122525	-1.125674
C	0.820922	-0.860798	0.263555
C	0.374481	2.125972	-0.534204
C	-1.066072	2.174412	-0.150780
C	-1.526565	2.731567	1.039332
C	-1.994814	1.620419	-1.032386
C	-3.808576	2.150708	0.476958
C	-1.266805	-1.751084	-0.419858
C	-2.880190	2.723046	1.341595
C	-3.340631	1.598965	-0.715811
C	-5.269156	2.124909	0.807424
C	-1.229832	-3.260630	-0.365292
H	2.718018	0.128480	1.614645
H	4.437579	-1.152879	0.533585
H	3.246884	2.421989	0.991153
H	2.960959	2.099624	-0.707576
H	5.404860	1.693705	1.080875
H	5.004618	0.502451	2.319360
H	6.336035	0.210531	1.205520
H	5.851568	-0.294332	-1.258476
H	4.205860	-0.370561	-1.853789
H	4.907032	1.179493	-1.391175
H	2.109265	-0.443891	-1.220469
H	0.908608	2.056112	1.415818
H	-0.846327	3.199119	1.740479
H	-1.663030	1.185166	-1.965827
H	-1.945578	-1.443900	-1.215639
H	-1.643424	-1.353994	0.523097
H	-3.218346	3.172163	2.267172
H	-4.042197	1.146516	-1.406610
H	-5.644943	1.101517	0.850341
H	-5.471712	2.595554	1.768230
H	-5.854783	2.646083	0.048721

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	1.338045
F2	C24	1.337886
F3	C24	1.337229
O4	C20	1.410754
O4	C14	1.352919
O5	C14	1.214131
O6	C15	1.229514
N7	C9	1.452782
N7	C14	1.341768
N7	H35	1.011056
N8	C15	1.345156
N8	C11	1.445003
N8	H36	1.008848
C9	C11	1.537523
C9	C10	1.535005
C9	H25	1.091394
C10	H26	1.094240
C10	C13	1.525904
C10	C12	1.524854
C11	H27	1.089386
C11	H28	1.088386
C12	H29	1.091167
C12	H30	1.091375
C12	H31	1.090603
C13	H33	1.091495
C13	H32	1.090709
C13	H34	1.091170
C15	C16	1.491494
C16	C17	1.392423
C16	C18	1.395242
C17	C21	1.386988
C17	H37	1.083022
C18	C22	1.382716
C18	H38	1.082053
C19	C22	1.395024
C19	C23	1.497721
C19	C21	1.391786
C20	H40	1.090269
C20	C24	1.510984
C20	H39	1.090120
C21	H41	1.082935
C22	H42	1.083563
C23	H45	1.090968
C23	H44	1.088891
C23	H43	1.091049

Solvation input


CPCM Dielectric	-0.04652998Eh
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	-1257.31109638	Eh
Nuclear Repulsion	2254.90312793	Eh
Electronic Energy	-3512.21422432	Eh
One Electron Energy	-6205.57587982	Eh
Two Electron Energy	2693.36165550	Eh
Potential Energy	-2509.50503334	Eh
Kinetic Energy	1252.19393695	Eh
Virial Ratio	2.00408656
Dispersion correction	-0.024123624	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.05069	-19.94255	0.10814
y	29.50626	-28.32871	1.17754
z	6.11580	-5.03209	1.08372
μ [Debye]			4.07699

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31109638	Eh
Final Single Point Energy	-1257.33522001
CPCM Dielectric	-0.04652998	Eh
Nuclear Repulsion	2254.90312793	Eh
Dispersion correction	-0.024123624	Eh

Report data

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