tolprocarb_CONF119_water

Title:	tolprocarb_CONF119_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399747
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_CONF119_water
F	-1.323305	-1.953470	-0.534472
F	-0.756507	-3.751169	-1.559985
F	-2.165525	-3.846873	0.069954
O	1.222012	-2.775573	0.173028
O	0.910347	-1.075901	1.636923
O	0.735193	3.612737	-0.088901
N	2.358111	-0.906651	-0.114339
N	0.738140	1.482318	-0.851478
C	2.786387	0.466663	0.080843
C	4.314976	0.580357	0.142340
C	2.170582	1.355948	-1.001575
C	5.012338	0.143761	-1.141811
C	4.864313	-0.177588	1.344409
C	1.452868	-1.524540	0.645988
C	0.141224	2.561899	-0.324473
C	-1.317989	2.441172	-0.048043
C	-2.142782	3.540185	-0.285362
C	-1.868270	1.296857	0.518804
C	-4.048914	2.342587	0.602620
C	0.078184	-3.457959	0.638307
C	-3.490197	3.481933	0.020560
C	-3.216672	1.254582	0.844976
C	-5.500571	2.309610	0.970920
C	-1.046772	-3.253107	-0.353416
H	2.398941	0.797814	1.045527
H	4.522601	1.644875	0.292463
H	2.617119	2.347294	-0.958915
H	2.384965	0.951758	-1.992225
H	4.678543	0.710210	-2.012116
H	6.089157	0.294081	-1.054653
H	4.855779	-0.916880	-1.351801
H	5.935047	0.000021	1.454724
H	4.380776	0.136523	2.271283
H	4.721285	-1.254719	1.242541
H	2.671949	-1.377071	-0.951734
H	0.175257	0.667695	-1.045074
H	-1.733157	4.441701	-0.722845
H	-1.245446	0.443538	0.752138
H	-0.238822	-3.126411	1.627853
H	0.322206	-4.518758	0.695379
H	-4.119518	4.339930	-0.183903
H	-3.622317	0.362382	1.306154
H	-5.736083	3.082650	1.704171
H	-6.136016	2.491516	0.103176
H	-5.783397	1.348849	1.398607

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	1.341010
F2	C24	1.337209
F3	C24	1.335443
O4	C14	1.357229
O4	C20	1.410843
O5	C14	1.215549
O6	C15	1.229859
N7	C14	1.333922
N7	H35	1.010455
N7	C9	1.451726
N8	C11	1.445818
N8	C15	1.341469
N8	H36	1.008924
C9	C10	1.534045
C9	H25	1.091050
C9	C11	1.530252
C10	H26	1.094917
C10	C12	1.525114
C10	C13	1.523556
C11	H28	1.091200
C11	H27	1.088109
C12	H30	1.090748
C12	H31	1.092504
C12	H29	1.090740
C13	H34	1.091350
C13	H32	1.090956
C13	H33	1.091590
C15	C16	1.490064
C16	C17	1.394429
C16	C18	1.390533
C17	C21	1.382935
C17	H37	1.082550
C18	H38	1.081900
C18	C22	1.387935
C19	C21	1.396090
C19	C23	1.498012
C19	C22	1.391085
C20	H40	1.089999
C20	H39	1.090696
C20	C24	1.513607
C21	H41	1.083517
C22	H42	1.083168
C23	H45	1.089022
C23	H43	1.091198
C23	H44	1.090807

Solvation input


CPCM Dielectric	-0.05029328Eh
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	-1257.31098281	Eh
Nuclear Repulsion	2205.90513430	Eh
Electronic Energy	-3463.21611711	Eh
One Electron Energy	-6106.99659253	Eh
Two Electron Energy	2643.78047542	Eh
Potential Energy	-2509.49841614	Eh
Kinetic Energy	1252.18743334	Eh
Virial Ratio	2.00409168
Dispersion correction	-0.022176130	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.87049	-19.32242	0.54808
y	21.10480	-23.41836	-2.31356
z	4.74942	-5.82958	-1.08016
μ [Debye]			6.63778

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31098281	Eh
Final Single Point Energy	-1257.33315893
CPCM Dielectric	-0.05029328	Eh
Nuclear Repulsion	2205.9051343	Eh
Dispersion correction	-0.022176130	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License