tolprocarb_CONF26_water

Title:	tolprocarb_CONF26_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399720
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_CONF26_water
F	-2.273241	-3.691288	0.543109
F	-0.737933	-3.922368	-0.953742
F	-0.193016	-3.454036	1.069370
O	0.040769	-1.235913	-0.593550
O	0.485381	-0.516450	1.504780
O	0.697552	2.078770	-1.935632
N	2.012465	-0.329200	-0.180650
N	1.248111	2.364547	0.239425
C	2.930337	0.575347	0.484307
C	4.392764	0.187187	0.231587
C	2.645885	2.034473	0.089637
C	4.750941	0.082785	-1.247999
C	4.749748	-1.101426	0.962552
C	0.828788	-0.669306	0.349772
C	0.359798	2.225690	-0.762720
C	-1.081549	2.229261	-0.378836
C	-1.977236	1.574097	-1.220590
C	-1.571896	2.826114	0.782379
C	-3.815981	2.077241	0.267502
C	-1.218455	-1.733021	-0.194705
C	-3.321025	1.492565	-0.895292
C	-2.919663	2.755479	1.092369
C	-5.262445	1.963093	0.637591
C	-1.101420	-3.208654	0.118214
H	2.749431	0.484908	1.556899
H	4.990928	0.995633	0.665176
H	3.237416	2.689281	0.729727
H	2.946747	2.233156	-0.936867
H	5.822802	-0.083676	-1.361078
H	4.248682	-0.757523	-1.732503
H	4.507150	0.986775	-1.807522
H	5.810397	-1.329792	0.848316
H	4.541606	-1.026699	2.031209
H	4.190020	-1.953222	0.572565
H	2.106507	-0.421110	-1.182971
H	0.894487	2.339168	1.183911
H	-1.625136	1.108605	-2.131569
H	-0.919473	3.373258	1.451754
H	-1.900992	-1.598712	-1.034013
H	-1.628161	-1.204550	0.666609
H	-3.996035	0.965086	-1.558259
H	-3.280921	3.237124	1.992891
H	-5.642689	2.893498	1.058994
H	-5.877234	1.701176	-0.222420
H	-5.408164	1.187407	1.392152

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	1.336651
F2	C24	1.338133
F3	C24	1.337949
O4	C20	1.411325
O4	C14	1.353467
O5	C14	1.214634
O6	C15	1.229384
N7	C14	1.340937
N7	H35	1.010910
N7	C9	1.450125
N8	C15	1.346357
N8	C11	1.444007
N8	H36	1.008835
C9	C10	1.534024
C9	H25	1.091494
C9	C11	1.538092
C10	H26	1.095164
C10	C12	1.525898
C10	C13	1.523900
C11	H28	1.087981
C11	H27	1.090137
C12	H30	1.092303
C12	H29	1.090588
C12	H31	1.090733
C13	H33	1.091300
C13	H32	1.090952
C13	H34	1.091303
C15	C16	1.491597
C16	C18	1.394666
C16	C17	1.392855
C17	C21	1.385004
C17	H37	1.081915
C18	C22	1.384760
C18	H38	1.083091
C19	C21	1.392450
C19	C23	1.497416
C19	C22	1.394202
C20	H40	1.090414
C20	C24	1.512980
C20	H39	1.090107
C21	H41	1.083235
C22	H42	1.083249
C23	H44	1.089121
C23	H43	1.089871
C23	H45	1.091918

Solvation input


CPCM Dielectric	-0.04631365Eh
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	-1257.31125894	Eh
Nuclear Repulsion	2268.05407570	Eh
Electronic Energy	-3525.36533463	Eh
One Electron Energy	-6231.99165651	Eh
Two Electron Energy	2706.62632188	Eh
Potential Energy	-2509.50129313	Eh
Kinetic Energy	1252.19003420	Eh
Virial Ratio	2.00408981
Dispersion correction	-0.024379741	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.75258	-17.67384	0.07874
y	25.14713	-24.02651	1.12062
z	1.27867	-0.36354	0.91513
μ [Debye]			3.68294

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31125894	Eh
Final Single Point Energy	-1257.33563868
CPCM Dielectric	-0.04631365	Eh
Nuclear Repulsion	2268.0540757	Eh
Dispersion correction	-0.024379741	Eh

Report data

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