tolprocarb_CONF61_water

Title:	tolprocarb_CONF61_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399685
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_CONF61_water
F	-1.855905	-2.139357	-1.552926
F	-0.724098	-3.825232	-0.854794
F	-2.623916	-3.358818	0.051973
O	0.336030	-1.467063	-0.038643
O	0.873830	-0.419303	1.876325
O	0.635221	1.801367	-1.897007
N	2.234407	-0.339221	0.041330
N	1.304204	2.323290	0.198985
C	3.133445	0.696171	0.509063
C	4.595724	0.376581	0.171270
C	2.709652	2.076595	-0.021068
C	4.840640	0.129386	-1.314666
C	5.106821	-0.795723	0.999943
C	1.136938	-0.700146	0.722620
C	0.364951	2.028271	-0.719619
C	-1.043159	1.955578	-0.232361
C	-1.497220	2.591374	0.921193
C	-1.938783	1.173255	-0.959343
C	-3.703932	1.640714	0.626248
C	-0.838318	-1.953463	0.578685
C	-2.810485	2.438462	1.337038
C	-3.243980	1.011072	-0.529208
C	-5.124576	1.480912	1.072701
C	-1.510826	-2.821302	-0.454613
H	3.050551	0.723623	1.597146
H	5.164337	1.266422	0.461708
H	3.291994	2.839338	0.496007
H	2.922191	2.176745	-1.083307
H	4.482588	0.944772	-1.944018
H	5.909338	0.023470	-1.503956
H	4.365941	-0.792306	-1.657990
H	4.588838	-1.722297	0.746231
H	6.170945	-0.958177	0.821875
H	4.973415	-0.619815	2.068695
H	2.250315	-0.552537	-0.946749
H	1.017974	2.358307	1.165894
H	-0.845713	3.229493	1.505152
H	-1.611523	0.671370	-1.859363
H	-1.514550	-1.145417	0.869089
H	-0.616558	-2.560431	1.459947
H	-3.143891	2.947250	2.233173
H	-3.916091	0.380539	-1.098941
H	-5.479395	0.462932	0.913832
H	-5.243474	1.723482	2.127678
H	-5.785422	2.142272	0.508591

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	1.338066
F2	C24	1.336773
F3	C24	1.335860
O4	C20	1.413072
O4	C14	1.345042
O5	C14	1.216196
O6	C15	1.229135
N7	C14	1.341216
N7	H35	1.010968
N7	C9	1.448820
N8	C15	1.346501
N8	C11	1.443803
N8	H36	1.008993
C9	C10	1.534439
C9	H25	1.091581
C9	C11	1.538249
C10	H26	1.095213
C10	C12	1.526137
C10	C13	1.523882
C11	H28	1.087913
C11	H27	1.090076
C12	H31	1.092120
C12	H30	1.090488
C12	H29	1.090477
C13	H34	1.091316
C13	H33	1.091082
C13	H32	1.091428
C15	C16	1.491804
C16	C18	1.393799
C16	C17	1.393232
C17	C21	1.385992
C17	H37	1.082897
C18	C22	1.383784
C18	H38	1.081214
C19	C22	1.393945
C19	C23	1.497694
C19	C21	1.392793
C20	H39	1.092960
C20	H40	1.092799
C20	C24	1.507686
C21	H41	1.083089
C22	H42	1.083467
C23	H44	1.089015
C23	H45	1.091941
C23	H43	1.089688

Solvation input


CPCM Dielectric	-0.04490172Eh
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	-1257.31144136	Eh
Nuclear Repulsion	2282.26697947	Eh
Electronic Energy	-3539.57842083	Eh
One Electron Energy	-6260.26734755	Eh
Two Electron Energy	2720.68892672	Eh
Potential Energy	-2509.51127856	Eh
Kinetic Energy	1252.19983720	Eh
Virial Ratio	2.00408210
Dispersion correction	-0.024848196	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.53737	-22.89850	0.63887
y	21.39867	-20.64067	0.75800
z	8.77948	-7.05975	1.71973
μ [Debye]			5.04545

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31144136	Eh
Final Single Point Energy	-1257.33628956
CPCM Dielectric	-0.04490172	Eh
Nuclear Repulsion	2282.26697947	Eh
Dispersion correction	-0.024848196	Eh

Report data

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